argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-16-21-28-108384.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 108384 ######################## # # NWChemJobId: 5fa7f282ebde4121c0320ccc # # NWChem Input Generation (tnt_submit5) - The current time is Sun Nov 8 05:28:28 2020 # - adding tag homolumoresubmitjob:11633:homolumoresubmitjob osmiles:Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles to input deck. # # - pubchem_synonyms = ['3,5-Dinitro-p-cresol', '4-methyl-3,5-dinitrophenol', 'p-CRESOL, 3,5-DINITRO-', '63989-82-2', 'EINECS 264-594-5', '3,5-Dinitro-p-kresol', 'SCHEMBL11273954', 'CTK8J7965', 'DTXSID10213922', 'ZINC32130297', 'AKOS004121770', 'MCULE-68 # # - queue_number = 108384 # - mformula = C7H6N2O5 # - name = /srv/arrows/Projects/Work/homolumo-11633.xyz theory{dft} xc{pbe} basis{6-31G*} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C # - csmiles = Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C # - InChI = InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h2-3,10H,1H3 # - InChIKey = HTAMNOAYOHLVPQ-UHFFFAOYSA-N # - pubchem_cid = 46156 # - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-] # - pubchem_iupac = 4-methyl-3,5-dinitrophenol # - pubchem_synonym0 = 3,5-Dinitro-p-cresol # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = 6-31G* # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - basis_property = 6-31G* # - basisHZ_property = default # - type = cb # - 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 # \ __ # \ __/ # \ _/ # O H ___________/ O # | # | # | # | | | | | # | | | | | # | | | | | # | | | | | # | # | # N __ N # __ \_ _/ \_ _/ _ # ___/ _ \_ __/ __ \_ _/ \___ # _/ \_ __/ __/ \__ _/ \_ # __/ \_ _/ __/ \_ _/ \_ # O _/ _/ \__ \ O # | | # | | | # | | | # | | | # | | | # | | | # | | | # | __ | | # |_ \__ _ # _/ \_ \__ _/ \_ # __/ \__ \_ _/ \__ # __/ \__ __/ \__ # \_ _/ # H \__/ H # | # | # | # | # | # | # # # O # # __ # ___/ # # H # # # # # title "swnc: cb theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:11633:homolumoresubmitjob osmiles:Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles echo start dft-pbe-108384 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -2.297222 -0.074983 0.058348 C -0.789977 -0.023154 -0.014437 C -0.039750 1.179176 0.008388 C 1.359341 1.235202 -0.033891 C 2.103250 0.049995 -0.052685 C 1.420733 -1.174882 -0.052936 C 0.024040 -1.182987 -0.067580 N -0.567388 -2.546927 -0.147470 O -1.509309 -2.725910 -0.933007 O -0.040501 -3.423491 0.551493 O 3.464887 0.013992 -0.071043 N -0.704619 2.508883 0.073376 O -1.859153 2.569134 0.519376 O -0.046828 3.487872 -0.314540 H -2.753646 0.597333 -0.685423 H -2.643917 0.278217 1.042288 H -2.665670 -1.090529 -0.122723 H 1.835520 2.219470 -0.051133 H 1.973019 -2.116605 -0.051564 H 3.802985 0.933346 -0.069385 end basis "ao basis" cartesian print C library 6-31G* H library 6-31G* N library 6-31G* O library 6-31G* end dft print "final vectors" direct noio grid nodisk mult 1 xc xpbe96 cpbe96 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe-108384.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 51 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe-108384.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 52 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 108384 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 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 = arrow1 program = /home/bylaska/bin/nwchem date = Mon Nov 16 21:28:05 2020 compiled = Thu_Oct_18_13:22:46_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-16-21-28-108384.nw prefix = dft-pbe-108384. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-108384.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 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/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 ----------------------------------------------------------- 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 -2.31094259 -0.07476635 0.09135902 2 C 6.0000 -0.80369759 -0.02293735 0.01857402 3 C 6.0000 -0.05347059 1.17939265 0.04139902 4 C 6.0000 1.34562041 1.23541865 -0.00087998 5 C 6.0000 2.08952941 0.05021165 -0.01967398 6 C 6.0000 1.40701241 -1.17466535 -0.01992498 7 C 6.0000 0.01031941 -1.18277035 -0.03456898 8 N 7.0000 -0.58110859 -2.54671035 -0.11445898 9 O 8.0000 -1.52302959 -2.72569335 -0.89999598 10 O 8.0000 -0.05422159 -3.42327435 0.58450402 11 O 8.0000 3.45116641 0.01420865 -0.03803198 12 N 7.0000 -0.71833959 2.50909965 0.10638702 13 O 8.0000 -1.87287359 2.56935065 0.55238702 14 O 8.0000 -0.06054859 3.48808865 -0.28152898 15 H 1.0000 -2.76736659 0.59754965 -0.65241198 16 H 1.0000 -2.65763759 0.27843365 1.07529902 17 H 1.0000 -2.67939059 -1.09031235 -0.08971198 18 H 1.0000 1.82179941 2.21968665 -0.01812198 19 H 1.0000 1.95929841 -2.11638835 -0.01855298 20 H 1.0000 3.78926441 0.93356265 -0.03637398 Atomic Mass ----------- C 12.000000 N 14.003070 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 887.2529981001 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 20 geometry C -2.31094259 -0.07476635 0.09135902 C -0.80369759 -0.02293735 0.01857402 C -0.05347059 1.17939265 0.04139902 C 1.34562041 1.23541865 -0.00087998 C 2.08952941 0.05021165 -0.01967398 C 1.40701241 -1.17466535 -0.01992498 C 0.01031941 -1.18277035 -0.03456898 N -0.58110859 -2.54671035 -0.11445898 O -1.52302959 -2.72569335 -0.89999598 O -0.05422159 -3.42327435 0.58450402 O 3.45116641 0.01420865 -0.03803198 N -0.71833959 2.50909965 0.10638702 O -1.87287359 2.56935065 0.55238702 O -0.06054859 3.48808865 -0.28152898 H -2.76736659 0.59754965 -0.65241198 H -2.65763759 0.27843365 1.07529902 H -2.67939059 -1.09031235 -0.08971198 H 1.82179941 2.21968665 -0.01812198 H 1.95929841 -2.11638835 -0.01855298 H 3.78926441 0.93356265 -0.03637398 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.85328 | 1.50989 3 C | 2 C | 2.67846 | 1.41738 4 C | 3 C | 2.64722 | 1.40085 5 C | 4 C | 2.64458 | 1.39945 6 C | 5 C | 2.64977 | 1.40220 7 C | 2 C | 2.67959 | 1.41798 7 C | 6 C | 2.63956 | 1.39679 8 N | 7 C | 2.81341 | 1.48879 9 O | 8 N | 2.34228 | 1.23948 10 O | 8 N | 2.34091 | 1.23876 11 O | 5 C | 2.57425 | 1.36224 12 N | 3 C | 2.81207 | 1.48808 13 O | 12 N | 2.34166 | 1.23915 14 O | 12 N | 2.34630 | 1.24161 15 H | 1 C | 2.08173 | 1.10160 16 H | 1 C | 2.08135 | 1.10140 17 H | 1 C | 2.06998 | 1.09539 18 H | 4 C | 2.06649 | 1.09354 19 H | 6 C | 2.06306 | 1.09173 20 H | 11 O | 1.85109 | 0.97955 ------------------------------------------------------------------------------ number of included internuclear distances: 20 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 15 H | 111.11 2 C | 1 C | 16 H | 110.26 2 C | 1 C | 17 H | 111.08 15 H | 1 C | 16 H | 106.08 15 H | 1 C | 17 H | 108.35 16 H | 1 C | 17 H | 109.82 1 C | 2 C | 3 C | 123.83 1 C | 2 C | 7 C | 123.15 3 C | 2 C | 7 C | 112.99 2 C | 3 C | 4 C | 124.20 2 C | 3 C | 12 N | 121.48 4 C | 3 C | 12 N | 114.32 3 C | 4 C | 5 C | 119.83 3 C | 4 C | 18 H | 118.12 5 C | 4 C | 18 H | 122.05 4 C | 5 C | 6 C | 118.76 4 C | 5 C | 11 O | 123.64 6 C | 5 C | 11 O | 117.61 5 C | 6 C | 7 C | 119.46 5 C | 6 C | 19 H | 120.48 7 C | 6 C | 19 H | 120.06 2 C | 7 C | 6 C | 124.67 2 C | 7 C | 8 N | 121.55 6 C | 7 C | 8 N | 113.77 7 C | 8 N | 9 O | 117.92 7 C | 8 N | 10 O | 116.68 9 O | 8 N | 10 O | 125.36 5 C | 11 O | 20 H | 108.67 3 C | 12 N | 13 O | 118.39 3 C | 12 N | 14 O | 117.01 13 O | 12 N | 14 O | 124.59 ------------------------------------------------------------------------------ number of included internuclear angles: 31 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.04752488E+03 0.001835 1 S 4.57369518E+02 0.014037 1 S 1.03948685E+02 0.068843 1 S 2.92101553E+01 0.232184 1 S 9.28666296E+00 0.467941 1 S 3.16392696E+00 0.362312 2 S 7.86827235E+00 -0.119332 2 S 1.88128854E+00 -0.160854 2 S 5.44249258E-01 1.143456 3 P 7.86827235E+00 0.068999 3 P 1.88128854E+00 0.316424 3 P 5.44249258E-01 0.744308 4 S 1.68714478E-01 1.000000 5 P 1.68714478E-01 1.000000 6 D 8.00000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.87311370E+01 0.033495 1 S 2.82539437E+00 0.234727 1 S 6.40121692E-01 0.813757 2 S 1.61277759E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.17351146E+03 0.001835 1 S 6.27457911E+02 0.013995 1 S 1.42902093E+02 0.068587 1 S 4.02343293E+01 0.232241 1 S 1.28202129E+01 0.469070 1 S 4.39043701E+00 0.360455 2 S 1.16263619E+01 -0.114961 2 S 2.71627981E+00 -0.169117 2 S 7.72218397E-01 1.145852 3 P 1.16263619E+01 0.067580 3 P 2.71627981E+00 0.323907 3 P 7.72218397E-01 0.740895 4 S 2.12031498E-01 1.000000 5 P 2.12031498E-01 1.000000 6 D 8.00000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.48467166E+03 0.001831 1 S 8.25234946E+02 0.013950 1 S 1.88046958E+02 0.068445 1 S 5.29645000E+01 0.232714 1 S 1.68975704E+01 0.470193 1 S 5.79963534E+00 0.358521 2 S 1.55396163E+01 -0.110778 2 S 3.59993359E+00 -0.148026 2 S 1.01376175E+00 1.130767 3 P 1.55396163E+01 0.070874 3 P 3.59993359E+00 0.339753 3 P 1.01376175E+00 0.727159 4 S 2.70005823E-01 1.000000 5 P 2.70005823E-01 1.000000 6 D 8.00000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31G* 6 15 3s2p1d H 6-31G* 2 2 2s N 6-31G* 6 15 3s2p1d O 6-31G* 6 15 3s2p1d pbe96 is a nonlocal functional; adding pw91lda local functional. unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31G* 6 15 3s2p1d H 6-31G* 2 2 2s N 6-31G* 6 15 3s2p1d O 6-31G* 6 15 3s2p1d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 7.000 2.126 9 8.000 1.576 10 8.000 1.576 11 8.000 1.576 12 7.000 2.126 13 8.000 1.576 14 8.000 1.576 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.36704827 -0.14128792 0.17264351 2.096 2 -1.51876822 -0.04334531 0.03509981 1.635 3 -0.10104476 2.22872894 0.07823280 1.635 4 2.54285386 2.33460272 -0.00166292 1.635 5 3.94863803 0.09488625 -0.03717843 1.635 6 2.65886792 -2.21979565 -0.03765275 1.635 7 0.01950086 -2.23511187 -0.06532590 1.635 8 -1.09813600 -4.81258474 -0.21629611 2.126 9 -2.87810859 -5.15081357 -1.70074579 1.576 10 -0.10246394 -6.46905051 1.10455244 1.576 11 6.52175886 0.02685045 -0.07187002 1.576 12 -1.35746499 4.74151081 0.20104232 2.126 13 -3.53921789 4.85536869 1.04386011 1.576 14 -0.11442024 6.59153177 -0.53201263 1.576 15 -5.22956456 1.12920510 -1.23287987 1.172 16 -5.02220682 0.52616330 2.03202050 1.172 17 -5.06331403 -2.06039159 -0.16953106 1.172 18 3.44270169 4.19459954 -0.03424558 1.172 19 3.70253713 -3.99939407 -0.03506005 1.172 20 7.16067144 1.76417760 -0.06873686 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 72, 0 ) 0 2 ( 22, 0 ) 0 3 ( 21, 0 ) 0 4 ( 38, 0 ) 0 5 ( 30, 0 ) 0 6 ( 38, 0 ) 0 7 ( 19, 0 ) 0 8 ( 54, 0 ) 0 9 ( 58, 0 ) 0 10 ( 63, 0 ) 0 11 ( 70, 0 ) 0 12 ( 55, 0 ) 0 13 ( 53, 0 ) 0 14 ( 62, 0 ) 0 15 ( 33, 0 ) 0 16 ( 32, 0 ) 0 17 ( 21, 0 ) 0 18 ( 58, 0 ) 0 19 ( 62, 0 ) 0 20 ( 66, 0 ) 0 number of -cosmo- surface points = 927 molecular surface = 200.687 angstrom**2 molecular volume = 114.826 angstrom**3 G(cav/disp) = 1.863 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 20 No. of electrons : 102 Alpha electrons : 51 Beta electrons : 51 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: 222 number of shells: 96 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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 13.0 434 N 0.65 49 13.0 434 O 0.60 49 13.0 434 H 0.35 45 13.0 434 Grid pruning is: on Number of quadrature shells: 956 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: -748.97041166 Non-variational initial energy ------------------------------ Total energy = -756.281904 1-e energy = -2788.358249 2-e energy = 1144.823346 HOMO = -0.231107 LUMO = -0.066915 Time after variat. SCF: 6.7 Time prior to 1st pass: 6.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.20 62204766 Stack Space remaining (MW): 62.26 62257444 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -754.3875364571 -1.64D+03 2.41D-02 6.06D+00 12.6 d= 0,ls=0.0,diis 2 -751.4267920950 2.96D+00 1.91D-02 3.81D+01 18.7 d= 0,ls=0.0,diis 3 -754.9028819599 -3.48D+00 6.16D-03 6.69D-01 24.7 d= 0,ls=0.0,diis 4 -754.8384276925 6.45D-02 4.46D-03 1.20D+00 30.9 d= 0,ls=0.0,diis 5 -754.9307394521 -9.23D-02 2.13D-03 4.91D-01 37.2 d= 0,ls=0.0,diis 6 -754.9808870922 -5.01D-02 6.77D-04 2.46D-02 42.9 Resetting Diis d= 0,ls=0.0,diis 7 -754.9832487876 -2.36D-03 2.77D-04 3.45D-03 49.0 d= 0,ls=0.0,diis 8 -754.9836783025 -4.30D-04 2.37D-04 3.67D-04 55.1 d= 0,ls=0.0,diis 9 -754.9834804135 1.98D-04 1.67D-04 1.80D-03 61.5 d= 0,ls=0.0,diis 10 -754.9837200859 -2.40D-04 3.60D-05 7.88D-05 67.7 d= 0,ls=0.0,diis 11 -754.9837266378 -6.55D-06 1.51D-05 2.54D-05 74.3 d= 0,ls=0.0,diis 12 -754.9837291275 -2.49D-06 4.74D-06 1.36D-06 80.5 d= 0,ls=0.0,diis 13 -754.9837292855 -1.58D-07 1.49D-06 1.16D-07 87.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.20 62201022 Stack Space remaining (MW): 62.26 62257444 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -755.0051947796 -2.15D-02 2.14D-03 1.32D-02 99.6 d= 0,ls=0.0,diis 2 -755.0070578932 -1.86D-03 6.05D-04 2.15D-02 111.7 d= 0,ls=0.0,diis 3 -755.0092373047 -2.18D-03 1.85D-04 3.28D-03 123.5 d= 0,ls=0.0,diis 4 -755.0094686983 -2.31D-04 9.78D-05 7.04D-04 135.3 d= 0,ls=0.0,diis 5 -755.0095328942 -6.42D-05 4.82D-05 1.14D-04 147.2 d= 0,ls=0.0,diis 6 -755.0095361945 -3.30D-06 2.73D-05 9.06D-05 159.2 d= 0,ls=0.0,diis 7 -755.0095451517 -8.96D-06 6.33D-06 3.13D-06 171.2 d= 0,ls=0.0,diis 8 -755.0095454660 -3.14D-07 2.34D-06 4.48D-07 183.0 Total DFT energy = -755.009545466041 One electron energy = -2791.094873779007 Coulomb energy = 1245.550830558782 Exchange-Corr. energy = -95.880045620342 Nuclear repulsion energy = 887.252998100054 COSMO energy = -0.838454725528 Numeric. integr. density = 102.000015959999 Total iterative time = 176.2s COSMO solvation results ----------------------- gas phase energy = -754.983729285535 sol phase energy = -755.009545466041 (electrostatic) solvation energy = 0.025816180507 ( 16.20 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.882512D+01 MO Center= -1.5D+00, -2.7D+00, -9.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.992522 9 O s 122 0.026908 9 O s Vector 2 Occ=2.000000D+00 E=-1.882442D+01 MO Center= -5.4D-02, -3.4D+00, 5.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.992540 10 O s 137 0.026957 10 O s Vector 3 Occ=2.000000D+00 E=-1.881954D+01 MO Center= -1.9D+00, 2.6D+00, 5.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.992503 13 O s 182 0.026837 13 O s Vector 4 Occ=2.000000D+00 E=-1.881810D+01 MO Center= -6.1D-02, 3.5D+00, -2.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.992515 14 O s 197 0.026859 14 O s Vector 5 Occ=2.000000D+00 E=-1.881643D+01 MO Center= 3.5D+00, 1.4D-02, -3.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.992404 11 O s 152 0.026543 11 O s Vector 6 Occ=2.000000D+00 E=-1.424462D+01 MO Center= -5.8D-01, -2.5D+00, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.992475 8 N s 107 0.036239 8 N s Vector 7 Occ=2.000000D+00 E=-1.424139D+01 MO Center= -7.2D-01, 2.5D+00, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 0.992485 12 N s 167 0.036247 12 N s Vector 8 Occ=2.000000D+00 E=-9.985834D+00 MO Center= 2.1D+00, 5.0D-02, -2.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.992581 5 C s 62 0.053171 5 C s Vector 9 Occ=2.000000D+00 E=-9.976714D+00 MO Center= 1.0D-02, -1.2D+00, -3.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.992414 7 C s 92 0.053018 7 C s Vector 10 Occ=2.000000D+00 E=-9.975106D+00 MO Center= -5.4D-02, 1.2D+00, 4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.992400 3 C s 32 0.052985 3 C s Vector 11 Occ=2.000000D+00 E=-9.957442D+00 MO Center= -8.0D-01, -2.3D-02, 1.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992464 2 C s 17 0.053192 2 C s Vector 12 Occ=2.000000D+00 E=-9.933105D+00 MO Center= 1.4D+00, -1.2D+00, -2.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.992394 6 C s 77 0.053659 6 C s Vector 13 Occ=2.000000D+00 E=-9.930667D+00 MO Center= 1.3D+00, 1.2D+00, -8.8D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.992400 4 C s 47 0.053696 4 C s Vector 14 Occ=2.000000D+00 E=-9.902626D+00 MO Center= -2.3D+00, -7.5D-02, 9.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992557 1 C s 2 0.053807 1 C s Vector 15 Occ=2.000000D+00 E=-1.141180D+00 MO Center= -6.8D-01, -2.8D+00, -1.4D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.350174 8 N s 111 0.238395 8 N s 122 0.233412 9 O s 137 0.234017 10 O s 126 0.196856 9 O s 141 0.192874 10 O s 106 -0.163007 8 N s 121 -0.106974 9 O s 136 -0.106896 10 O s 123 0.098693 9 O px Vector 16 Occ=2.000000D+00 E=-1.136587D+00 MO Center= -8.4D-01, 2.8D+00, 1.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.350330 12 N s 171 0.235188 12 N s 182 0.235240 13 O s 197 0.231743 14 O s 186 0.198509 13 O s 201 0.190966 14 O s 166 -0.162782 12 N s 183 0.122271 13 O px 181 -0.107708 13 O s 196 -0.105920 14 O s Vector 17 Occ=2.000000D+00 E=-9.810153D-01 MO Center= 3.0D+00, 2.1D-02, -3.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.460278 11 O s 152 0.427747 11 O s 151 -0.196739 11 O s 62 0.159549 5 C s 63 0.117525 5 C px 221 0.110987 20 H s 61 -0.085230 5 C s 154 0.085238 11 O py 153 -0.084732 11 O px 67 -0.067370 5 C px Vector 18 Occ=2.000000D+00 E=-9.800954D-01 MO Center= -5.4D-01, -2.7D+00, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.309646 9 O s 137 -0.308793 10 O s 126 0.297160 9 O s 141 -0.295204 10 O s 108 -0.211257 8 N px 110 -0.211887 8 N pz 121 -0.139373 9 O s 136 0.138845 10 O s 109 0.099631 8 N py 139 -0.097124 10 O py Vector 19 Occ=2.000000D+00 E=-9.744827D-01 MO Center= -8.6D-01, 2.8D+00, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.313899 13 O s 197 -0.314848 14 O s 201 -0.313648 14 O s 186 0.310946 13 O s 168 -0.266175 12 N px 181 -0.141869 13 O s 196 0.142523 14 O s 169 -0.133314 12 N py 170 0.121422 12 N pz 183 0.115721 13 O px Vector 20 Occ=2.000000D+00 E=-8.223397D-01 MO Center= 1.9D-01, -4.1D-02, 1.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.210380 7 C s 32 0.202199 3 C s 17 0.198838 2 C s 77 0.142631 6 C s 96 0.141213 7 C s 47 0.136176 4 C s 36 0.133594 3 C s 91 -0.108277 7 C s 31 -0.104020 3 C s 16 -0.101734 2 C s Vector 21 Occ=2.000000D+00 E=-7.575418D-01 MO Center= -3.3D-02, 2.7D-02, -6.0D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.227455 3 C s 92 -0.218331 7 C s 109 -0.176160 8 N py 169 -0.175386 12 N py 36 0.136317 3 C s 111 -0.134968 8 N s 171 0.133646 12 N s 47 0.132344 4 C s 77 -0.131194 6 C s 96 -0.125380 7 C s Vector 22 Occ=2.000000D+00 E=-7.233642D-01 MO Center= 5.2D-01, -4.6D-02, 3.5D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.221330 5 C s 17 -0.183247 2 C s 77 0.172049 6 C s 47 0.160986 4 C s 66 0.154515 5 C s 2 -0.144827 1 C s 21 -0.136758 2 C s 81 0.125345 6 C s 6 -0.121730 1 C s 93 0.114564 7 C px Vector 23 Occ=2.000000D+00 E=-6.802692D-01 MO Center= -8.2D-01, -3.1D-02, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.197673 1 C s 6 0.194865 1 C s 111 -0.178352 8 N s 171 -0.178138 12 N s 17 0.170686 2 C s 109 -0.163073 8 N py 169 0.160682 12 N py 94 0.153465 7 C py 34 -0.151371 3 C py 141 0.147431 10 O s Vector 24 Occ=2.000000D+00 E=-6.399304D-01 MO Center= 8.0D-01, 2.3D-01, -2.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.245535 4 C s 51 0.224684 4 C s 77 -0.224711 6 C s 64 0.200670 5 C py 81 -0.198397 6 C s 171 -0.187877 12 N s 111 0.155265 8 N s 33 0.153801 3 C px 186 0.151901 13 O s 167 -0.134414 12 N s Vector 25 Occ=2.000000D+00 E=-6.158347D-01 MO Center= -6.7D-01, -1.4D-01, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.262929 1 C s 2 0.241730 1 C s 18 -0.197695 2 C px 94 -0.162350 7 C py 34 0.147952 3 C py 62 0.133428 5 C s 111 0.132584 8 N s 17 -0.130088 2 C s 1 -0.126680 1 C s 96 -0.104467 7 C s Vector 26 Occ=2.000000D+00 E=-5.601161D-01 MO Center= 9.3D-01, -5.0D-01, -5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.234170 11 O px 126 0.196881 9 O s 93 0.173746 7 C px 62 -0.171766 5 C s 111 -0.168088 8 N s 154 0.157109 11 O py 6 0.144130 1 C s 81 0.144067 6 C s 66 -0.141252 5 C s 78 -0.137189 6 C px Vector 27 Occ=2.000000D+00 E=-5.410880D-01 MO Center= -4.2D-01, 5.7D-01, 4.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 0.281783 12 N s 201 -0.272761 14 O s 186 -0.255281 13 O s 141 0.205068 10 O s 167 0.189125 12 N s 111 -0.183183 8 N s 19 -0.177598 2 C py 197 -0.162315 14 O s 183 0.160088 13 O px 182 -0.151070 13 O s Vector 28 Occ=2.000000D+00 E=-5.190863D-01 MO Center= 1.5D-01, -6.1D-01, 2.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.254936 10 O s 109 0.215727 8 N py 126 0.214114 9 O s 186 0.205793 13 O s 153 -0.181389 11 O px 111 -0.179710 8 N s 63 0.156576 5 C px 140 0.147138 10 O pz 171 -0.146630 12 N s 201 0.144157 14 O s Vector 29 Occ=2.000000D+00 E=-4.986300D-01 MO Center= -3.6D-01, -3.9D-01, -4.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.249086 8 N px 110 -0.209077 8 N pz 170 -0.201923 12 N pz 125 -0.177128 9 O pz 138 0.158145 10 O px 168 -0.154590 12 N px 185 -0.137519 13 O pz 112 0.132484 8 N px 64 0.127022 5 C py 19 0.125992 2 C py Vector 30 Occ=2.000000D+00 E=-4.879441D-01 MO Center= -4.5D-01, 5.0D-01, -8.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.314766 12 N pz 110 -0.240568 8 N pz 200 0.196769 14 O pz 108 0.166962 8 N px 169 0.164115 12 N py 174 0.162115 12 N pz 185 0.134078 13 O pz 123 0.128716 9 O px 114 -0.121744 8 N pz 183 0.118985 13 O px Vector 31 Occ=2.000000D+00 E=-4.793111D-01 MO Center= -5.4D-02, 2.1D+00, -7.7D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 0.311322 14 O s 170 0.279692 12 N pz 199 0.215403 14 O py 169 -0.203517 12 N py 198 0.187759 14 O px 48 0.178030 4 C px 33 -0.174099 3 C px 186 -0.156698 13 O s 183 0.155321 13 O px 197 0.154130 14 O s Vector 32 Occ=2.000000D+00 E=-4.761210D-01 MO Center= -6.9D-01, -1.7D+00, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.318950 9 O s 110 0.277545 8 N pz 123 -0.263393 9 O px 141 -0.241143 10 O s 139 0.238802 10 O py 108 0.169831 8 N px 122 0.156874 9 O s 125 -0.141089 9 O pz 169 0.141343 12 N py 19 0.128724 2 C py Vector 33 Occ=2.000000D+00 E=-4.683465D-01 MO Center= -2.0D-01, -6.0D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.235117 8 N py 141 0.234690 10 O s 186 -0.197158 13 O s 140 0.191526 10 O pz 183 0.183813 13 O px 168 -0.180834 12 N px 19 0.141462 2 C py 108 -0.139953 8 N px 124 0.137009 9 O py 94 -0.128508 7 C py Vector 34 Occ=2.000000D+00 E=-4.556766D-01 MO Center= 2.8D-01, 1.1D+00, 8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 -0.249835 12 N px 49 0.235159 4 C py 183 0.187949 13 O px 186 -0.182870 13 O s 51 0.162553 4 C s 63 0.155040 5 C px 185 -0.154798 13 O pz 217 0.148509 18 H s 79 -0.145292 6 C py 109 -0.136862 8 N py Vector 35 Occ=2.000000D+00 E=-4.410622D-01 MO Center= 3.5D-01, 1.4D-01, -1.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.214822 2 C s 79 -0.215450 6 C py 81 0.184553 6 C s 48 0.181804 4 C px 219 0.161253 19 H s 3 0.155707 1 C px 33 -0.147086 3 C px 96 -0.133599 7 C s 19 0.129360 2 C py 17 0.120237 2 C s Vector 36 Occ=2.000000D+00 E=-4.270514D-01 MO Center= 4.9D-01, -7.3D-01, -2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.277880 6 C px 93 -0.237935 7 C px 153 0.235274 11 O px 63 -0.186958 5 C px 3 0.157829 1 C px 108 0.157173 8 N px 64 -0.154016 5 C py 19 -0.146916 2 C py 157 0.139766 11 O px 125 -0.136454 9 O pz Vector 37 Occ=2.000000D+00 E=-3.875173D-01 MO Center= -2.1D-01, 4.0D-02, 6.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.257936 1 C pz 20 0.206505 2 C pz 65 0.200435 5 C pz 155 0.180805 11 O pz 95 0.153359 7 C pz 80 0.140425 6 C pz 35 0.137035 3 C pz 213 0.134062 16 H s 50 0.132005 4 C pz 9 0.126022 1 C pz Vector 38 Occ=2.000000D+00 E=-3.751115D-01 MO Center= 6.0D-01, -2.0D-01, -9.3D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.229736 1 C py 79 0.227919 6 C py 154 -0.199549 11 O py 49 0.181488 4 C py 36 -0.170034 3 C s 64 -0.159645 5 C py 215 -0.153307 17 H s 219 -0.153036 19 H s 217 0.143183 18 H s 153 0.140537 11 O px Vector 39 Occ=2.000000D+00 E=-3.661046D-01 MO Center= 3.6D-01, 8.9D-02, 6.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -0.307090 11 O pz 5 0.291267 1 C pz 65 -0.263702 5 C pz 159 -0.206298 11 O pz 213 0.152404 16 H s 9 0.150402 1 C pz 211 -0.138777 15 H s 69 -0.136783 5 C pz 80 -0.122629 6 C pz 50 -0.120449 4 C pz Vector 40 Occ=2.000000D+00 E=-3.532114D-01 MO Center= -6.3D-01, -2.4D-03, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.342766 2 C px 3 0.318987 1 C px 78 -0.216111 6 C px 93 0.195508 7 C px 7 0.187293 1 C px 82 -0.128640 6 C px 49 -0.127047 4 C py 48 -0.124514 4 C px 94 -0.116848 7 C py 33 0.110738 3 C px Vector 41 Occ=2.000000D+00 E=-3.423035D-01 MO Center= -9.7D-01, -6.7D-02, -5.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.311381 1 C py 215 -0.202279 17 H s 33 0.195539 3 C px 216 -0.172982 17 H s 19 -0.167849 2 C py 8 0.154323 1 C py 48 -0.150737 4 C px 49 -0.144033 4 C py 211 0.136968 15 H s 79 -0.127120 6 C py Vector 42 Occ=2.000000D+00 E=-3.326764D-01 MO Center= 2.5D+00, 2.6D-02, -1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.393698 11 O py 158 0.251176 11 O py 153 -0.228017 11 O px 64 -0.218595 5 C py 156 -0.211388 11 O s 51 -0.207203 4 C s 49 0.192036 4 C py 79 0.186743 6 C py 157 -0.175399 11 O px 48 -0.151958 4 C px Vector 43 Occ=2.000000D+00 E=-3.078906D-01 MO Center= 5.5D-01, -1.4D-01, 6.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.349219 11 O pz 159 0.252426 11 O pz 95 -0.235086 7 C pz 35 -0.202384 3 C pz 5 0.184854 1 C pz 20 -0.179597 2 C pz 99 -0.156842 7 C pz 138 -0.142816 10 O px 39 -0.129790 3 C pz 213 0.122377 16 H s Vector 44 Occ=2.000000D+00 E=-2.901977D-01 MO Center= -8.3D-01, -2.1D+00, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 -0.316230 9 O pz 140 0.315040 10 O pz 123 0.296190 9 O px 138 -0.270376 10 O px 129 -0.224139 9 O pz 144 0.223714 10 O pz 127 0.200928 9 O px 142 -0.183291 10 O px 200 -0.150012 14 O pz 185 0.143155 13 O pz Vector 45 Occ=2.000000D+00 E=-2.859957D-01 MO Center= -9.2D-01, 2.1D+00, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.402553 13 O pz 200 -0.393073 14 O pz 189 0.283573 13 O pz 204 -0.278064 14 O pz 183 0.183986 13 O px 138 0.164106 10 O px 187 0.129097 13 O px 198 -0.123959 14 O px 125 0.122886 9 O pz 142 0.112063 10 O px Vector 46 Occ=2.000000D+00 E=-2.795408D-01 MO Center= -1.2D-01, -4.4D-01, 1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 0.292172 10 O py 198 0.261424 14 O px 138 0.222617 10 O px 143 0.205832 10 O py 202 0.179467 14 O px 199 -0.177710 14 O py 35 -0.170733 3 C pz 123 0.160394 9 O px 142 0.156467 10 O px 36 -0.154087 3 C s Vector 47 Occ=2.000000D+00 E=-2.726064D-01 MO Center= -7.7D-01, -4.2D-01, -2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.399327 9 O py 128 0.279728 9 O py 184 -0.279920 13 O py 188 -0.196296 13 O py 35 0.190559 3 C pz 50 0.152803 4 C pz 95 -0.143828 7 C pz 199 -0.134143 14 O py 39 0.129593 3 C pz 138 -0.121886 10 O px Vector 48 Occ=2.000000D+00 E=-2.646933D-01 MO Center= -6.0D-01, 5.0D-01, -2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.304857 14 O py 139 0.251193 10 O py 124 0.244958 9 O py 198 -0.235715 14 O px 184 0.220007 13 O py 203 0.220237 14 O py 143 0.183905 10 O py 34 0.182834 3 C py 128 0.178834 9 O py 94 0.165342 7 C py Vector 49 Occ=2.000000D+00 E=-2.491295D-01 MO Center= -9.7D-01, 9.6D-01, 7.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.422191 13 O py 198 0.306056 14 O px 188 0.290343 13 O py 124 0.259406 9 O py 202 0.214373 14 O px 128 0.179391 9 O py 138 -0.151642 10 O px 140 -0.148415 10 O pz 139 -0.121547 10 O py 4 0.108693 1 C py Vector 50 Occ=2.000000D+00 E=-2.436500D-01 MO Center= -1.2D-01, -3.7D-01, 9.5D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -0.223616 6 C pz 124 -0.222571 9 O py 95 -0.220899 7 C pz 184 0.211936 13 O py 35 0.206596 3 C pz 139 0.186575 10 O py 50 0.185032 4 C pz 140 0.175880 10 O pz 138 0.167474 10 O px 198 0.159997 14 O px Vector 51 Occ=2.000000D+00 E=-2.129801D-01 MO Center= 1.2D+00, 4.8D-02, -6.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.364962 11 O pz 159 0.289966 11 O pz 20 0.287774 2 C pz 65 -0.245369 5 C pz 50 -0.234455 4 C pz 80 -0.212172 6 C pz 24 0.205081 2 C pz 54 -0.178147 4 C pz 84 -0.161011 6 C pz 69 -0.132469 5 C pz Vector 52 Occ=0.000000D+00 E=-1.278187D-01 MO Center= -2.6D-01, -1.8D-01, -1.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.283797 12 N pz 110 -0.248694 8 N pz 185 -0.225496 13 O pz 80 0.222978 6 C pz 108 0.220719 8 N px 50 -0.216451 4 C pz 54 -0.212065 4 C pz 174 0.212081 12 N pz 200 -0.210258 14 O pz 84 0.208894 6 C pz Vector 53 Occ=0.000000D+00 E=-1.237767D-01 MO Center= -7.5D-01, -8.5D-02, -2.2D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.314574 12 N pz 110 0.265065 8 N pz 174 0.247534 12 N pz 185 -0.243195 13 O pz 200 -0.242325 14 O pz 108 -0.229985 8 N px 114 0.222722 8 N pz 20 -0.217704 2 C pz 189 -0.207957 13 O pz 204 -0.208319 14 O pz Vector 54 Occ=0.000000D+00 E=-4.429108D-02 MO Center= 3.4D-01, -1.9D-01, -1.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.424447 7 C pz 95 0.395462 7 C pz 54 0.359681 4 C pz 50 0.295163 4 C pz 84 -0.285925 6 C pz 39 -0.271056 3 C pz 35 -0.250720 3 C pz 80 -0.229564 6 C pz 170 0.179822 12 N pz 112 0.166882 8 N px Vector 55 Occ=0.000000D+00 E=-3.770181D-02 MO Center= 5.2D-01, 3.4D-01, 2.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.393406 5 C pz 69 0.394473 5 C pz 24 0.351409 2 C pz 20 0.330060 2 C pz 39 -0.323556 3 C pz 35 -0.304971 3 C pz 84 -0.260995 6 C pz 214 -0.219586 16 H s 170 0.216245 12 N pz 80 -0.203408 6 C pz Vector 56 Occ=0.000000D+00 E= 4.108776D-02 MO Center= 1.0D-01, -6.8D-02, 8.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.924927 8 N s 171 0.863058 12 N s 96 -0.663899 7 C s 36 -0.563367 3 C s 6 0.557857 1 C s 220 0.509304 19 H s 66 -0.479234 5 C s 218 0.476694 18 H s 98 0.310788 7 C py 38 -0.276746 3 C py Vector 57 Occ=0.000000D+00 E= 6.423504D-02 MO Center= 3.1D+00, 9.4D-01, -2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 1.152119 20 H s 156 -0.977753 11 O s 53 -0.617418 4 C py 218 0.524088 18 H s 67 0.414305 5 C px 158 -0.379446 11 O py 111 -0.324233 8 N s 66 -0.297136 5 C s 68 -0.273595 5 C py 154 -0.268824 11 O py Vector 58 Occ=0.000000D+00 E= 8.479621D-02 MO Center= 5.3D-01, 1.2D-01, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.609609 16 H s 69 0.462175 5 C pz 54 -0.433513 4 C pz 84 -0.424522 6 C pz 65 0.367181 5 C pz 9 -0.345525 1 C pz 39 0.343081 3 C pz 99 0.315253 7 C pz 50 -0.286961 4 C pz 80 -0.284803 6 C pz Vector 59 Occ=0.000000D+00 E= 9.874261D-02 MO Center= -2.4D-01, 4.0D-01, -6.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 -0.931603 15 H s 6 0.891797 1 C s 171 -0.867444 12 N s 111 0.664642 8 N s 218 -0.622554 18 H s 220 0.524164 19 H s 8 0.410018 1 C py 156 -0.396423 11 O s 214 -0.381274 16 H s 83 0.351484 6 C py Vector 60 Occ=0.000000D+00 E= 1.079430D-01 MO Center= -8.8D-01, -4.0D-01, 5.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.583309 1 C s 220 -0.984952 19 H s 212 -0.835925 15 H s 214 -0.839618 16 H s 216 -0.733823 17 H s 38 -0.600424 3 C py 83 -0.582759 6 C py 111 -0.522863 8 N s 82 0.422843 6 C px 171 0.423100 12 N s Vector 61 Occ=0.000000D+00 E= 1.196283D-01 MO Center= 2.9D-01, -5.7D-02, 4.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.994487 1 C s 218 0.989033 18 H s 111 -0.886615 8 N s 220 0.889641 19 H s 212 -0.675123 15 H s 214 -0.663820 16 H s 53 -0.556518 4 C py 52 -0.496336 4 C px 37 -0.485612 3 C px 83 0.472511 6 C py Vector 62 Occ=0.000000D+00 E= 1.464776D-01 MO Center= -1.8D+00, -3.3D-01, -5.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 1.592077 17 H s 8 0.957818 1 C py 171 0.902028 12 N s 96 0.844657 7 C s 6 -0.743239 1 C s 36 -0.682285 3 C s 212 -0.510883 15 H s 220 -0.439816 19 H s 82 0.374242 6 C px 51 0.370623 4 C s Vector 63 Occ=0.000000D+00 E= 1.589850D-01 MO Center= -2.0D+00, 3.0D-01, 3.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 1.471465 16 H s 9 -1.242483 1 C pz 212 -1.136936 15 H s 24 0.452874 2 C pz 5 -0.412473 1 C pz 111 -0.396448 8 N s 216 -0.272511 17 H s 220 0.264929 19 H s 21 0.254186 2 C s 99 -0.215698 7 C pz Vector 64 Occ=0.000000D+00 E= 1.646515D-01 MO Center= 8.0D-01, -4.7D-01, -7.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 1.272329 19 H s 111 -1.099995 8 N s 51 1.072398 4 C s 218 -1.015245 18 H s 81 -0.974645 6 C s 83 0.895913 6 C py 96 0.796002 7 C s 36 -0.669206 3 C s 171 0.649842 12 N s 98 -0.544796 7 C py Vector 65 Occ=0.000000D+00 E= 1.802138D-01 MO Center= -4.7D-01, -9.1D-02, 3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.955433 2 C s 66 1.436487 5 C s 7 -1.098083 1 C px 81 -0.793561 6 C s 36 -0.749144 3 C s 96 -0.719816 7 C s 6 -0.703252 1 C s 82 -0.636509 6 C px 171 0.597293 12 N s 22 -0.555045 2 C px Vector 66 Occ=0.000000D+00 E= 1.876953D-01 MO Center= 8.4D-01, 9.5D-01, 5.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.512301 2 C px 6 1.207072 1 C s 67 1.015182 5 C px 218 0.986127 18 H s 7 0.963369 1 C px 38 0.882317 3 C py 98 -0.760247 7 C py 173 0.757624 12 N py 53 -0.643089 4 C py 201 -0.585687 14 O s Vector 67 Occ=0.000000D+00 E= 2.024941D-01 MO Center= -5.0D-01, -1.6D+00, -1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.112038 8 N py 6 -0.932838 1 C s 98 0.925355 7 C py 141 0.724976 10 O s 51 -0.697746 4 C s 82 0.673982 6 C px 126 0.652695 9 O s 97 0.628546 7 C px 22 -0.614514 2 C px 111 -0.610242 8 N s Vector 68 Occ=0.000000D+00 E= 2.122222D-01 MO Center= -8.2D-01, 1.6D+00, 8.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 0.878950 12 N s 173 0.822180 12 N py 186 -0.823871 13 O s 36 0.798151 3 C s 66 -0.723783 5 C s 51 0.644726 4 C s 37 -0.628600 3 C px 81 0.593224 6 C s 187 -0.580195 13 O px 172 -0.568606 12 N px Vector 69 Occ=0.000000D+00 E= 2.493861D-01 MO Center= 3.9D-02, -6.7D-02, 6.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.628122 3 C s 52 1.102707 4 C px 66 -0.975422 5 C s 81 0.942725 6 C s 51 -0.933273 4 C s 37 0.921715 3 C px 83 0.867484 6 C py 22 -0.831860 2 C px 38 -0.833391 3 C py 6 -0.772143 1 C s Vector 70 Occ=0.000000D+00 E= 2.542825D-01 MO Center= 6.2D-01, -2.3D-01, 1.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.886221 7 C s 66 -1.667311 5 C s 82 1.463995 6 C px 22 -1.434896 2 C px 6 -1.273625 1 C s 7 -1.116695 1 C px 97 1.092573 7 C px 67 1.011945 5 C px 83 0.974171 6 C py 53 -0.925539 4 C py Vector 71 Occ=0.000000D+00 E= 2.677527D-01 MO Center= 1.8D-01, 7.3D-01, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 -1.619173 7 C s 66 1.539779 5 C s 82 -1.033213 6 C px 201 0.748645 14 O s 172 -0.706631 12 N px 23 -0.699203 2 C py 38 -0.665676 3 C py 156 -0.651639 11 O s 186 -0.632709 13 O s 173 -0.605091 12 N py Vector 72 Occ=0.000000D+00 E= 2.784921D-01 MO Center= -2.7D-01, -9.8D-01, -9.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.095794 3 C s 52 1.212330 4 C px 66 -1.105882 5 C s 23 -0.908810 2 C py 114 0.844406 8 N pz 126 0.821073 9 O s 96 -0.809656 7 C s 112 0.742316 8 N px 141 -0.744462 10 O s 216 0.647169 17 H s Vector 73 Occ=0.000000D+00 E= 3.526228D-01 MO Center= 6.8D-01, -3.9D-01, -1.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.786390 6 C s 97 -1.818182 7 C px 68 1.531196 5 C py 23 1.514902 2 C py 51 -1.513759 4 C s 36 -1.274240 3 C s 37 0.931260 3 C px 83 0.855066 6 C py 113 -0.719963 8 N py 141 -0.665627 10 O s Vector 74 Occ=0.000000D+00 E= 3.829423D-01 MO Center= -1.3D-02, 1.1D-01, 3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.073280 4 C s 37 -2.846094 3 C px 81 2.784031 6 C s 67 2.756732 5 C px 96 -2.638639 7 C s 66 -2.417752 5 C s 22 2.307359 2 C px 36 -2.302992 3 C s 83 2.100718 6 C py 52 -2.028665 4 C px Vector 75 Occ=0.000000D+00 E= 3.909549D-01 MO Center= -1.1D-01, 1.7D-01, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.947511 2 C s 22 3.191388 2 C px 98 -2.803947 7 C py 38 2.719081 3 C py 66 -2.523580 5 C s 83 1.493795 6 C py 6 1.429296 1 C s 36 -1.348722 3 C s 53 -1.161779 4 C py 172 -1.134548 12 N px Vector 76 Occ=0.000000D+00 E= 4.045574D-01 MO Center= 6.1D-01, -3.7D-02, -1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 3.294192 2 C py 97 -3.004087 7 C px 82 -2.829698 6 C px 52 2.510980 4 C px 68 -2.456821 5 C py 37 2.303171 3 C px 38 2.042757 3 C py 53 -1.972070 4 C py 81 1.079746 6 C s 83 -0.988975 6 C py Vector 77 Occ=0.000000D+00 E= 4.503318D-01 MO Center= -7.3D-01, 5.7D-03, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.191965 7 C s 36 -1.039470 3 C s 38 -0.859344 3 C py 173 -0.849838 12 N py 37 0.828746 3 C px 113 -0.778331 8 N py 97 -0.720064 7 C px 98 -0.691836 7 C py 23 0.601849 2 C py 8 -0.577093 1 C py Vector 78 Occ=0.000000D+00 E= 4.543542D-01 MO Center= -6.7D-03, -1.5D-02, -9.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.749013 3 C py 96 -0.740065 7 C s 36 0.655309 3 C s 98 0.610783 7 C py 113 0.567993 8 N py 173 0.490809 12 N py 172 -0.376023 12 N px 20 -0.372257 2 C pz 95 -0.371081 7 C pz 50 -0.344676 4 C pz Vector 79 Occ=0.000000D+00 E= 4.638710D-01 MO Center= 2.3D-01, 1.7D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.966186 2 C s 36 0.833943 3 C s 96 0.822093 7 C s 66 0.707733 5 C s 67 -0.653942 5 C px 98 -0.656974 7 C py 173 0.609482 12 N py 22 0.545262 2 C px 113 -0.497765 8 N py 38 0.486409 3 C py Vector 80 Occ=0.000000D+00 E= 4.916933D-01 MO Center= 4.9D-01, -2.4D-01, 2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.018767 5 C px 51 1.467077 4 C s 81 1.467791 6 C s 36 -1.360463 3 C s 96 -1.038028 7 C s 156 -0.981852 11 O s 83 0.923174 6 C py 53 -0.863066 4 C py 82 -0.760626 6 C px 21 0.698787 2 C s Vector 81 Occ=0.000000D+00 E= 4.981982D-01 MO Center= 1.4D-02, -2.3D-01, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.596304 5 C px 51 1.183438 4 C s 81 1.173072 6 C s 96 -1.085806 7 C s 53 -0.932279 4 C py 36 -0.817998 3 C s 82 -0.793159 6 C px 9 0.769467 1 C pz 156 -0.746351 11 O s 38 0.569839 3 C py Vector 82 Occ=0.000000D+00 E= 5.085673D-01 MO Center= 3.0D-01, -7.9D-02, -2.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.856161 7 C py 52 0.552915 4 C px 37 0.535173 3 C px 23 0.530725 2 C py 113 0.501750 8 N py 7 0.458919 1 C px 173 -0.451673 12 N py 67 0.397820 5 C px 66 0.378223 5 C s 3 -0.337220 1 C px Vector 83 Occ=0.000000D+00 E= 5.228478D-01 MO Center= 4.2D-01, 5.8D-02, 3.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 -0.597523 6 C pz 80 0.549263 6 C pz 35 -0.410757 3 C pz 51 -0.394329 4 C s 174 0.371184 12 N pz 54 0.366161 4 C pz 173 -0.344550 12 N py 50 -0.335464 4 C pz 95 0.307972 7 C pz 39 0.305403 3 C pz Vector 84 Occ=0.000000D+00 E= 5.376931D-01 MO Center= -1.2D-01, 4.9D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.666131 3 C py 23 1.645261 2 C py 97 -1.334531 7 C px 98 1.339592 7 C py 82 -1.146156 6 C px 37 1.126969 3 C px 53 -1.116340 4 C py 8 -1.086948 1 C py 68 -0.916317 5 C py 96 -0.730450 7 C s Vector 85 Occ=0.000000D+00 E= 5.711655D-01 MO Center= 1.0D+00, 1.4D-01, -4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.878042 5 C py 67 0.800878 5 C px 23 0.623591 2 C py 97 -0.613503 7 C px 63 -0.558647 5 C px 96 0.458629 7 C s 52 0.432664 4 C px 21 -0.420337 2 C s 33 0.407260 3 C px 38 0.386418 3 C py Vector 86 Occ=0.000000D+00 E= 5.791592D-01 MO Center= 1.4D+00, 9.1D-02, 5.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.243303 5 C py 23 -0.633771 2 C py 36 0.528258 3 C s 67 0.467740 5 C px 83 0.441833 6 C py 48 -0.439009 4 C px 98 -0.433426 7 C py 63 -0.426579 5 C px 93 0.408014 7 C px 78 0.308773 6 C px Vector 87 Occ=0.000000D+00 E= 5.839210D-01 MO Center= 5.6D-01, 2.9D-01, -1.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.765008 5 C pz 84 -0.715386 6 C pz 39 -0.565574 3 C pz 9 0.524605 1 C pz 65 -0.477455 5 C pz 35 0.462028 3 C pz 36 -0.423947 3 C s 126 -0.365948 9 O s 80 0.362257 6 C pz 114 -0.338570 8 N pz Vector 88 Occ=0.000000D+00 E= 5.994024D-01 MO Center= 3.1D-01, -1.5D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.082704 2 C py 54 0.930723 4 C pz 36 -0.761303 3 C s 69 -0.756628 5 C pz 114 0.628633 8 N pz 96 0.584263 7 C s 50 -0.504514 4 C pz 97 -0.499119 7 C px 8 -0.487138 1 C py 99 0.455089 7 C pz Vector 89 Occ=0.000000D+00 E= 6.090664D-01 MO Center= -5.0D-01, 1.9D-02, -9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.791352 1 C pz 23 -0.744556 2 C py 114 0.726366 8 N pz 99 -0.722288 7 C pz 8 0.672857 1 C py 174 0.610219 12 N pz 84 0.598887 6 C pz 24 -0.473187 2 C pz 83 0.451906 6 C py 98 -0.449651 7 C py Vector 90 Occ=0.000000D+00 E= 6.249456D-01 MO Center= -6.4D-01, 2.4D-01, 2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.172863 2 C py 8 -1.314565 1 C py 36 -1.043874 3 C s 97 -1.038732 7 C px 98 0.927966 7 C py 38 0.782817 3 C py 112 0.742285 8 N px 96 0.695725 7 C s 99 -0.669235 7 C pz 82 -0.591225 6 C px Vector 91 Occ=0.000000D+00 E= 6.389955D-01 MO Center= -4.2D-01, -2.0D+00, -6.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.620146 2 C py 37 1.349521 3 C px 96 1.150726 7 C s 113 -1.144838 8 N py 21 0.937114 2 C s 38 0.882513 3 C py 51 -0.826016 4 C s 66 -0.813088 5 C s 82 0.812033 6 C px 111 0.763742 8 N s Vector 92 Occ=0.000000D+00 E= 6.465539D-01 MO Center= -6.6D-01, 1.8D+00, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.299057 3 C py 21 1.275454 2 C s 52 1.232599 4 C px 23 1.162164 2 C py 172 -1.040797 12 N px 96 1.030452 7 C s 8 -1.000208 1 C py 37 0.964576 3 C px 66 -0.931075 5 C s 53 -0.926199 4 C py Vector 93 Occ=0.000000D+00 E= 6.721023D-01 MO Center= -7.6D-02, -8.0D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.682907 7 C px 22 1.377283 2 C px 67 -1.344326 5 C px 82 1.330397 6 C px 112 -1.297301 8 N px 114 -1.278019 8 N pz 98 -1.227916 7 C py 37 1.166279 3 C px 51 -1.144816 4 C s 21 1.133863 2 C s Vector 94 Occ=0.000000D+00 E= 6.750919D-01 MO Center= -1.5D-01, 2.7D-01, 5.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.916082 2 C s 96 1.647284 7 C s 66 -1.237301 5 C s 82 1.175858 6 C px 7 -1.151321 1 C px 36 1.084155 3 C s 51 -1.040484 4 C s 22 -1.012301 2 C px 111 -0.966200 8 N s 37 0.919469 3 C px Vector 95 Occ=0.000000D+00 E= 6.830215D-01 MO Center= 3.9D-01, 6.0D-02, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.285247 3 C px 51 -1.142410 4 C s 52 1.082924 4 C px 172 -1.073768 12 N px 67 -0.941526 5 C px 69 0.860049 5 C pz 38 0.838084 3 C py 174 0.797645 12 N pz 36 0.733167 3 C s 114 0.708334 8 N pz Vector 96 Occ=0.000000D+00 E= 7.084310D-01 MO Center= 4.6D-01, 3.6D-01, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.186210 12 N px 114 1.114017 8 N pz 66 -0.940749 5 C s 21 -0.921196 2 C s 99 -0.923097 7 C pz 112 0.871926 8 N px 174 -0.828529 12 N pz 173 0.694805 12 N py 126 0.690617 9 O s 82 0.685333 6 C px Vector 97 Occ=0.000000D+00 E= 7.176260D-01 MO Center= -1.7D-01, 9.6D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.763281 3 C px 172 -1.493413 12 N px 97 -1.411752 7 C px 82 -0.966362 6 C px 52 0.929376 4 C px 23 0.905700 2 C py 112 0.897684 8 N px 203 -0.808735 14 O py 38 0.757671 3 C py 173 -0.688108 12 N py Vector 98 Occ=0.000000D+00 E= 7.331519D-01 MO Center= -2.0D-01, -2.5D-01, 1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.040015 7 C px 39 0.979956 3 C pz 21 0.965325 2 C s 81 -0.864765 6 C s 38 0.787351 3 C py 112 -0.745211 8 N px 98 -0.639254 7 C py 22 0.620789 2 C px 171 -0.560067 12 N s 174 -0.516564 12 N pz Vector 99 Occ=0.000000D+00 E= 7.492680D-01 MO Center= -1.1D+00, -2.5D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.669562 3 C s 23 -1.450878 2 C py 97 1.157305 7 C px 24 0.969290 2 C pz 81 -0.961080 6 C s 37 -0.920703 3 C px 96 -0.887554 7 C s 171 -0.862281 12 N s 39 -0.843035 3 C pz 212 -0.792288 15 H s Vector 100 Occ=0.000000D+00 E= 7.560581D-01 MO Center= -4.5D-01, -3.0D-01, 2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.850220 7 C s 36 -1.653891 3 C s 111 -1.533868 8 N s 98 -1.301099 7 C py 21 1.226796 2 C s 23 1.204145 2 C py 82 1.110274 6 C px 24 1.037126 2 C pz 9 -0.994376 1 C pz 68 0.969691 5 C py Vector 101 Occ=0.000000D+00 E= 7.718089D-01 MO Center= -7.4D-01, 3.1D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.140645 8 N s 98 0.983056 7 C py 83 -0.976347 6 C py 36 -0.864713 3 C s 172 -0.811518 12 N px 187 -0.759762 13 O px 218 0.738108 18 H s 66 0.728125 5 C s 23 0.698243 2 C py 53 -0.608990 4 C py Vector 102 Occ=0.000000D+00 E= 7.865034D-01 MO Center= 1.2D+00, -1.3D+00, 2.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 4.137067 5 C s 83 -3.732953 6 C py 98 3.222739 7 C py 21 -3.125888 2 C s 22 -2.571183 2 C px 220 -2.253718 19 H s 38 -2.004232 3 C py 53 1.744211 4 C py 36 1.657674 3 C s 111 1.562861 8 N s Vector 103 Occ=0.000000D+00 E= 7.966703D-01 MO Center= 1.0D+00, 8.1D-01, -3.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 3.100011 4 C py 38 -2.309308 3 C py 218 -1.924591 18 H s 66 1.827260 5 C s 68 1.789478 5 C py 171 1.639279 12 N s 83 1.227315 6 C py 220 1.057346 19 H s 36 -0.999859 3 C s 22 -0.899267 2 C px Vector 104 Occ=0.000000D+00 E= 8.013314D-01 MO Center= -1.0D-02, -1.6D+00, 2.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 3.003151 7 C s 82 1.910334 6 C px 53 1.402766 4 C py 68 1.253805 5 C py 220 -1.244905 19 H s 51 -1.180218 4 C s 21 -1.153739 2 C s 67 -1.151316 5 C px 66 0.976550 5 C s 22 -0.922985 2 C px Vector 105 Occ=0.000000D+00 E= 8.139935D-01 MO Center= -7.9D-01, 8.5D-01, -3.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.406141 3 C s 24 -1.228535 2 C pz 52 1.144447 4 C px 39 0.861126 3 C pz 99 0.813843 7 C pz 218 -0.707786 18 H s 67 -0.547773 5 C px 212 -0.526130 15 H s 66 -0.493388 5 C s 214 0.474627 16 H s Vector 106 Occ=0.000000D+00 E= 8.389450D-01 MO Center= 1.8D-01, 4.5D-01, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.769326 3 C s 97 1.988784 7 C px 81 -1.848377 6 C s 67 -1.780536 5 C px 52 1.708552 4 C px 82 1.515023 6 C px 22 -1.219973 2 C px 83 -1.160639 6 C py 53 1.104407 4 C py 218 -1.103179 18 H s Vector 107 Occ=0.000000D+00 E= 8.580424D-01 MO Center= 9.4D-02, -9.3D-01, 7.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.285513 4 C px 36 1.146658 3 C s 114 1.086758 8 N pz 68 -1.012228 5 C py 141 -0.886316 10 O s 126 0.866150 9 O s 37 0.823287 3 C px 66 -0.806097 5 C s 112 0.798397 8 N px 67 -0.738410 5 C px Vector 108 Occ=0.000000D+00 E= 8.677144D-01 MO Center= -4.7D-01, 5.9D-02, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.130283 5 C py 21 1.106773 2 C s 216 0.938464 17 H s 82 0.839108 6 C px 112 0.843145 8 N px 214 -0.817160 16 H s 66 -0.780703 5 C s 83 0.714631 6 C py 96 0.704090 7 C s 8 0.696032 1 C py Vector 109 Occ=0.000000D+00 E= 8.777763D-01 MO Center= -4.4D-01, 2.1D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.841028 5 C py 96 1.785226 7 C s 82 1.517779 6 C px 51 -1.465664 4 C s 53 1.387814 4 C py 6 -0.935615 1 C s 22 -0.847727 2 C px 67 -0.842914 5 C px 97 0.834502 7 C px 36 -0.699546 3 C s Vector 110 Occ=0.000000D+00 E= 8.882305D-01 MO Center= 3.8D-01, 5.9D-01, -1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.602878 3 C s 23 -1.571748 2 C py 97 1.553413 7 C px 21 1.508414 2 C s 66 -1.345209 5 C s 96 -1.281458 7 C s 53 -1.240046 4 C py 81 -1.095531 6 C s 67 0.964551 5 C px 171 -0.952323 12 N s Vector 111 Occ=0.000000D+00 E= 8.936558D-01 MO Center= 2.4D+00, -2.7D-01, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.081861 11 O pz 155 -0.797715 11 O pz 114 -0.750968 8 N pz 69 -0.702444 5 C pz 112 -0.661869 8 N px 141 0.656231 10 O s 81 -0.468188 6 C s 126 -0.435547 9 O s 83 -0.395953 6 C py 68 -0.383225 5 C py Vector 112 Occ=0.000000D+00 E= 9.033900D-01 MO Center= -1.1D-01, 1.8D-01, -5.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.122607 4 C s 81 -1.081145 6 C s 21 -0.912770 2 C s 111 0.836453 8 N s 68 -0.830662 5 C py 38 -0.815965 3 C py 67 -0.699331 5 C px 36 0.601573 3 C s 47 -0.595887 4 C s 92 0.549225 7 C s Vector 113 Occ=0.000000D+00 E= 9.202199D-01 MO Center= -1.4D+00, -4.4D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.230960 1 C s 216 -1.043143 17 H s 171 -0.939803 12 N s 68 -0.886046 5 C py 83 -0.864789 6 C py 82 -0.855709 6 C px 97 -0.808231 7 C px 21 0.786599 2 C s 66 0.763154 5 C s 7 -0.746995 1 C px Vector 114 Occ=0.000000D+00 E= 9.308793D-01 MO Center= -9.3D-01, 1.9D+00, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 1.283863 12 N pz 201 0.894799 14 O s 189 -0.832882 13 O pz 214 0.742965 16 H s 39 -0.707596 3 C pz 172 -0.663021 12 N px 9 -0.608337 1 C pz 204 -0.602059 14 O pz 185 0.526361 13 O pz 53 0.493427 4 C py Vector 115 Occ=0.000000D+00 E= 9.617716D-01 MO Center= 7.4D-01, -8.1D-01, 9.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.754255 2 C py 97 -1.612783 7 C px 37 1.309406 3 C px 36 -1.174788 3 C s 51 -1.103312 4 C s 82 -1.063935 6 C px 67 0.837372 5 C px 21 0.814458 2 C s 113 -0.807077 8 N py 68 -0.724469 5 C py Vector 116 Occ=0.000000D+00 E= 9.771558D-01 MO Center= 1.9D-02, 1.3D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.885409 7 C s 82 2.417845 6 C px 68 1.980248 5 C py 53 1.513794 4 C py 67 -1.379116 5 C px 38 -1.348640 3 C py 97 1.353080 7 C px 22 -1.143704 2 C px 52 -0.959680 4 C px 21 -0.796246 2 C s Vector 117 Occ=0.000000D+00 E= 9.789336D-01 MO Center= 2.1D-01, 1.0D+00, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.620304 2 C py 97 -2.628967 7 C px 82 -2.310324 6 C px 68 -1.931322 5 C py 53 -1.742534 4 C py 37 1.729929 3 C px 38 1.643172 3 C py 36 -1.576244 3 C s 171 -1.020565 12 N s 218 1.006193 18 H s Vector 118 Occ=0.000000D+00 E= 9.863779D-01 MO Center= 3.5D-01, -3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.483512 3 C px 52 2.446303 4 C px 23 2.215458 2 C py 96 1.620259 7 C s 38 1.502179 3 C py 51 -1.310389 4 C s 97 -1.179853 7 C px 68 -1.107452 5 C py 171 1.071687 12 N s 112 -0.882766 8 N px Vector 119 Occ=0.000000D+00 E= 1.012976D+00 MO Center= -6.8D-01, -1.3D+00, -2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 1.422858 12 N s 112 1.260190 8 N px 97 -1.213256 7 C px 52 1.049811 4 C px 98 0.983352 7 C py 21 -0.977744 2 C s 36 0.849908 3 C s 37 0.828518 3 C px 186 -0.824663 13 O s 128 -0.776398 9 O py Vector 120 Occ=0.000000D+00 E= 1.032846D+00 MO Center= -1.2D+00, -9.0D-02, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.545067 7 C px 111 1.202978 8 N s 6 1.164013 1 C s 81 -1.109190 6 C s 23 -1.095412 2 C py 96 -1.081337 7 C s 113 1.086258 8 N py 173 0.996076 12 N py 82 0.921886 6 C px 21 0.879191 2 C s Vector 121 Occ=0.000000D+00 E= 1.040770D+00 MO Center= -4.0D-01, -1.2D+00, -4.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.596469 3 C s 22 -1.422463 2 C px 113 -1.363690 8 N py 52 0.978955 4 C px 67 -0.951618 5 C px 38 -0.832380 3 C py 216 -0.778155 17 H s 23 -0.707855 2 C py 53 0.655027 4 C py 7 -0.633941 1 C px Vector 122 Occ=0.000000D+00 E= 1.063874D+00 MO Center= -4.9D-01, -5.6D-01, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.876512 5 C py 111 1.687922 8 N s 82 1.484597 6 C px 96 1.491735 7 C s 36 -1.267659 3 C s 52 -1.261708 4 C px 172 1.136774 12 N px 83 1.117067 6 C py 216 -1.006570 17 H s 37 -0.975523 3 C px Vector 123 Occ=0.000000D+00 E= 1.086999D+00 MO Center= -4.2D-01, 4.8D-01, 6.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.561764 1 C s 36 -2.263736 3 C s 23 1.717621 2 C py 98 1.676648 7 C py 111 1.597091 8 N s 37 1.364508 3 C px 216 -1.335130 17 H s 171 1.190423 12 N s 21 -1.029712 2 C s 173 -1.033903 12 N py Vector 124 Occ=0.000000D+00 E= 1.101445D+00 MO Center= -3.0D-01, -5.6D-02, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -3.267875 8 N s 21 3.199364 2 C s 98 -2.698536 7 C py 96 2.480247 7 C s 81 -2.356035 6 C s 38 2.231314 3 C py 23 1.973592 2 C py 37 1.680053 3 C px 186 -1.453756 13 O s 172 -1.393391 12 N px Vector 125 Occ=0.000000D+00 E= 1.107444D+00 MO Center= 2.0D-01, -7.0D-03, 3.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.777267 5 C py 52 -2.494247 4 C px 37 -2.434966 3 C px 111 -2.225521 8 N s 21 -2.127278 2 C s 23 -1.675156 2 C py 38 -1.628771 3 C py 82 1.490797 6 C px 126 1.431715 9 O s 81 1.363487 6 C s Vector 126 Occ=0.000000D+00 E= 1.119393D+00 MO Center= 5.1D-01, -1.2D-01, -2.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.082161 5 C py 23 -3.931297 2 C py 52 -3.660607 4 C px 82 3.354097 6 C px 97 3.032853 7 C px 37 -2.895467 3 C px 98 -2.469703 7 C py 81 2.105365 6 C s 83 2.049904 6 C py 51 -1.699187 4 C s Vector 127 Occ=0.000000D+00 E= 1.136681D+00 MO Center= 5.1D-01, -6.2D-01, 4.9D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 5.733317 6 C s 97 -4.137452 7 C px 23 3.658857 2 C py 51 -3.095744 4 C s 37 2.515977 3 C px 21 -2.212490 2 C s 98 1.758028 7 C py 68 1.463426 5 C py 66 -0.991128 5 C s 112 0.862114 8 N px Vector 128 Occ=0.000000D+00 E= 1.174796D+00 MO Center= 1.9D-01, -2.0D-01, -9.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.523562 2 C s 97 2.874174 7 C px 111 2.794264 8 N s 81 -2.168573 6 C s 51 -1.920090 4 C s 96 -1.707458 7 C s 23 -1.609529 2 C py 36 1.181769 3 C s 171 -1.153007 12 N s 126 -1.117780 9 O s Vector 129 Occ=0.000000D+00 E= 1.203421D+00 MO Center= -4.0D-01, 6.8D-01, 9.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.367688 4 C s 37 -2.805546 3 C px 171 -2.699285 12 N s 6 2.321610 1 C s 21 -2.319162 2 C s 66 -1.884240 5 C s 36 1.870511 3 C s 173 1.758528 12 N py 22 1.551068 2 C px 68 -1.355404 5 C py Vector 130 Occ=0.000000D+00 E= 1.214949D+00 MO Center= 7.0D-01, 1.0D+00, -2.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.240283 3 C s 37 3.143220 3 C px 51 -2.804453 4 C s 38 2.159302 3 C py 52 2.087889 4 C px 81 2.019376 6 C s 171 -1.988682 12 N s 82 -1.771710 6 C px 23 1.719904 2 C py 66 -1.700365 5 C s Vector 131 Occ=0.000000D+00 E= 1.264301D+00 MO Center= 4.7D-01, 7.6D-01, 7.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.384565 3 C px 66 -2.254193 5 C s 96 2.239463 7 C s 22 -1.983655 2 C px 53 -1.859515 4 C py 68 -1.574210 5 C py 23 1.560381 2 C py 171 1.441038 12 N s 98 1.354756 7 C py 67 1.337471 5 C px Vector 132 Occ=0.000000D+00 E= 1.279064D+00 MO Center= 1.8D+00, 1.1D-03, -1.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.470831 3 C s 66 -1.265636 5 C s 97 1.003532 7 C px 22 -0.969290 2 C px 72 0.850665 5 C dxz 68 -0.768874 5 C py 52 0.729146 4 C px 162 -0.683670 11 O dxz 67 0.675824 5 C px 126 0.668786 9 O s Vector 133 Occ=0.000000D+00 E= 1.289013D+00 MO Center= 1.1D-01, 2.9D-02, 3.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -2.143582 8 N s 6 2.128286 1 C s 22 2.117610 2 C px 141 1.951194 10 O s 186 1.621561 13 O s 126 1.600579 9 O s 52 1.524710 4 C px 51 -1.513013 4 C s 171 -1.517658 12 N s 201 1.472999 14 O s Vector 134 Occ=0.000000D+00 E= 1.294393D+00 MO Center= 1.6D-01, 4.2D-01, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.183657 3 C s 83 1.899911 6 C py 96 -1.846220 7 C s 23 -1.437075 2 C py 38 -1.306826 3 C py 53 1.131356 4 C py 97 1.011587 7 C px 98 -1.010477 7 C py 66 -0.947780 5 C s 81 0.822622 6 C s Vector 135 Occ=0.000000D+00 E= 1.315199D+00 MO Center= -4.3D-01, 2.1D-01, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.610221 3 C py 36 -2.173678 3 C s 171 -1.709808 12 N s 53 -1.612583 4 C py 22 1.567785 2 C px 51 1.528128 4 C s 6 1.480673 1 C s 141 -1.292892 10 O s 111 1.213316 8 N s 81 -1.056209 6 C s Vector 136 Occ=0.000000D+00 E= 1.330865D+00 MO Center= 3.7D-01, -2.6D-01, -4.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.669252 4 C s 38 -2.594569 3 C py 22 -2.475605 2 C px 21 -2.432211 2 C s 96 2.352980 7 C s 81 -2.232957 6 C s 66 -1.886626 5 C s 68 -1.893356 5 C py 97 1.434791 7 C px 171 1.291846 12 N s Vector 137 Occ=0.000000D+00 E= 1.354926D+00 MO Center= -4.2D-01, -1.3D+00, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.522518 4 C s 38 2.391106 3 C py 21 1.725195 2 C s 171 -1.618834 12 N s 141 1.451234 10 O s 111 -1.362646 8 N s 37 1.267315 3 C px 96 1.155037 7 C s 23 1.081165 2 C py 22 1.004279 2 C px Vector 138 Occ=0.000000D+00 E= 1.369116D+00 MO Center= 4.6D-01, -6.5D-03, 5.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.270473 2 C s 98 -1.551887 7 C py 51 -1.355967 4 C s 171 1.284523 12 N s 37 1.185800 3 C px 141 -1.012474 10 O s 83 0.970620 6 C py 201 -0.860896 14 O s 96 -0.847543 7 C s 53 0.655164 4 C py Vector 139 Occ=0.000000D+00 E= 1.376328D+00 MO Center= 7.8D-02, -6.3D-01, -3.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.026241 2 C s 51 -2.419177 4 C s 98 -1.925431 7 C py 96 -1.726329 7 C s 126 1.691537 9 O s 22 1.656780 2 C px 37 1.592035 3 C px 141 -1.502744 10 O s 6 1.449101 1 C s 66 1.330494 5 C s Vector 140 Occ=0.000000D+00 E= 1.396483D+00 MO Center= -3.2D-01, 1.1D+00, 1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 3.445534 12 N s 6 -2.706257 1 C s 53 2.538717 4 C py 22 -2.499857 2 C px 38 -2.455345 3 C py 68 2.372906 5 C py 81 2.168000 6 C s 51 -1.917621 4 C s 141 1.730818 10 O s 186 -1.599386 13 O s Vector 141 Occ=0.000000D+00 E= 1.463802D+00 MO Center= -5.1D-01, -6.2D-01, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.316840 7 C py 126 3.110299 9 O s 38 2.688561 3 C py 83 -1.953667 6 C py 186 -1.922482 13 O s 22 -1.859501 2 C px 113 1.868309 8 N py 97 1.781857 7 C px 81 -1.644260 6 C s 112 1.462984 8 N px Vector 142 Occ=0.000000D+00 E= 1.500954D+00 MO Center= -4.5D-01, 8.1D-01, -2.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -4.077074 3 C px 201 -3.975939 14 O s 6 3.861753 1 C s 22 3.345338 2 C px 51 2.783130 4 C s 36 -2.661483 3 C s 172 2.138472 12 N px 52 -2.061802 4 C px 173 2.057141 12 N py 97 1.797867 7 C px Vector 143 Occ=0.000000D+00 E= 1.529600D+00 MO Center= -5.9D-01, -7.3D-01, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.748575 7 C px 81 -3.124423 6 C s 141 2.991385 10 O s 6 -2.759906 1 C s 21 2.759499 2 C s 112 -2.204493 8 N px 22 -2.151788 2 C px 171 -1.820367 12 N s 186 1.823175 13 O s 126 -1.715958 9 O s Vector 144 Occ=0.000000D+00 E= 1.560905D+00 MO Center= -7.2D-01, 1.0D+00, 5.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 5.057654 2 C s 37 3.288978 3 C px 186 -3.050316 13 O s 172 -3.016825 12 N px 201 2.842623 14 O s 38 2.393773 3 C py 51 -2.356340 4 C s 98 -2.314202 7 C py 173 -1.860993 12 N py 96 -1.741041 7 C s Vector 145 Occ=0.000000D+00 E= 1.592299D+00 MO Center= -1.2D-01, 2.0D-01, 5.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.507546 2 C s 156 2.038316 11 O s 6 -2.015373 1 C s 66 -1.936664 5 C s 51 1.489469 4 C s 111 1.131903 8 N s 36 -0.931790 3 C s 126 -0.933072 9 O s 67 -0.892513 5 C px 98 -0.894131 7 C py Vector 146 Occ=0.000000D+00 E= 1.627978D+00 MO Center= -9.6D-02, -1.6D-01, 6.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.460790 7 C s 66 2.184364 5 C s 51 -2.119399 4 C s 21 -1.857211 2 C s 67 -1.353670 5 C px 53 1.210805 4 C py 36 1.181485 3 C s 98 1.182087 7 C py 83 -1.140384 6 C py 81 -1.131782 6 C s Vector 147 Occ=0.000000D+00 E= 1.636323D+00 MO Center= 7.3D-01, 4.4D-01, -6.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.743597 4 C s 66 -5.415744 5 C s 36 -4.635666 3 C s 96 -4.573806 7 C s 81 4.246452 6 C s 22 3.601170 2 C px 37 -3.242941 3 C px 21 2.581536 2 C s 53 -2.383239 4 C py 98 -2.323938 7 C py Vector 148 Occ=0.000000D+00 E= 1.644444D+00 MO Center= 2.3D+00, -1.4D-01, -4.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 -1.869542 6 C s 66 1.748719 5 C s 36 1.450248 3 C s 164 1.383435 11 O dyz 51 -1.372226 4 C s 96 1.117942 7 C s 37 0.831014 3 C px 97 0.745390 7 C px 83 -0.740721 6 C py 186 -0.726635 13 O s Vector 149 Occ=0.000000D+00 E= 1.655776D+00 MO Center= 2.7D-01, 3.8D-01, -5.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.024763 6 C s 23 1.249381 2 C py 68 1.222789 5 C py 97 -1.156729 7 C px 51 -1.061247 4 C s 37 1.053720 3 C px 67 0.932696 5 C px 201 0.858944 14 O s 112 0.771817 8 N px 156 -0.744284 11 O s Vector 150 Occ=0.000000D+00 E= 1.671316D+00 MO Center= 5.2D-02, -5.3D-01, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 -1.876027 6 C s 36 1.862894 3 C s 21 -1.461575 2 C s 66 1.463485 5 C s 22 -1.354640 2 C px 96 1.353423 7 C s 141 1.337234 10 O s 38 -1.319367 3 C py 51 -0.985777 4 C s 114 -0.932650 8 N pz Vector 151 Occ=0.000000D+00 E= 1.697262D+00 MO Center= -8.7D-02, -3.3D-01, -6.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.962563 2 C px 6 3.349409 1 C s 96 -2.996899 7 C s 98 -2.880562 7 C py 156 2.521830 11 O s 36 -2.287159 3 C s 38 2.254666 3 C py 21 2.227000 2 C s 66 -2.192857 5 C s 97 -1.770895 7 C px Vector 152 Occ=0.000000D+00 E= 1.715100D+00 MO Center= -7.4D-02, -6.2D-01, 9.5D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.421546 3 C py 171 -2.022162 12 N s 22 1.766921 2 C px 6 1.294570 1 C s 111 1.173670 8 N s 173 0.951434 12 N py 21 0.831669 2 C s 156 0.823829 11 O s 113 0.818393 8 N py 81 -0.745222 6 C s Vector 153 Occ=0.000000D+00 E= 1.715980D+00 MO Center= -1.5D-01, -6.3D-01, 8.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.766175 2 C s 38 2.448440 3 C py 22 1.793323 2 C px 96 -1.559016 7 C s 36 -1.439261 3 C s 53 -1.177683 4 C py 66 -0.882592 5 C s 51 0.719579 4 C s 172 -0.693098 12 N px 171 -0.650686 12 N s Vector 154 Occ=0.000000D+00 E= 1.728175D+00 MO Center= -6.2D-01, 2.8D-01, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020627 1 C s 96 0.988269 7 C s 81 -0.982222 6 C s 21 -0.800845 2 C s 83 -0.702151 6 C py 172 -0.588766 12 N px 186 -0.584270 13 O s 22 0.565146 2 C px 171 -0.560823 12 N s 23 0.538880 2 C py Vector 155 Occ=0.000000D+00 E= 1.735650D+00 MO Center= -6.3D-02, 1.0D+00, 3.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.205337 7 C py 38 0.834027 3 C py 53 -0.804956 4 C py 126 0.767480 9 O s 171 -0.746521 12 N s 201 0.733830 14 O s 83 -0.707332 6 C py 172 -0.663007 12 N px 112 0.636759 8 N px 194 0.568837 13 O dyz Vector 156 Occ=0.000000D+00 E= 1.762079D+00 MO Center= -5.4D-01, -1.0D+00, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.621410 2 C s 98 -2.376523 7 C py 96 -1.917765 7 C s 97 1.839956 7 C px 36 -1.728195 3 C s 22 1.598086 2 C px 66 -1.455110 5 C s 83 1.210786 6 C py 51 1.103972 4 C s 23 -1.088411 2 C py Vector 157 Occ=0.000000D+00 E= 1.772766D+00 MO Center= 2.4D-01, 1.3D-01, -1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.796555 2 C px 6 2.650947 1 C s 156 2.305793 11 O s 67 -1.926306 5 C px 38 1.612321 3 C py 186 -1.557543 13 O s 172 -1.427977 12 N px 51 -1.314737 4 C s 66 -1.318708 5 C s 68 1.216733 5 C py Vector 158 Occ=0.000000D+00 E= 1.787259D+00 MO Center= 9.8D-01, 3.7D-01, 3.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.975825 3 C s 81 -3.902677 6 C s 67 -3.834494 5 C px 96 3.367512 7 C s 22 -3.229710 2 C px 51 -3.212382 4 C s 156 3.000649 11 O s 6 -2.452579 1 C s 97 2.106134 7 C px 82 2.009174 6 C px Vector 159 Occ=0.000000D+00 E= 1.812093D+00 MO Center= -5.5D-01, -1.7D-02, 2.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.150361 4 C s 81 2.121153 6 C s 97 -1.768820 7 C px 67 1.536408 5 C px 36 -1.458897 3 C s 96 -1.305024 7 C s 66 -1.277719 5 C s 53 -1.252498 4 C py 82 -1.219779 6 C px 171 -1.196321 12 N s Vector 160 Occ=0.000000D+00 E= 1.820316D+00 MO Center= 3.3D-01, 5.2D-02, 8.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.665054 5 C py 23 -2.337112 2 C py 37 -1.268921 3 C px 52 -1.254128 4 C px 81 1.248438 6 C s 36 1.124378 3 C s 38 -0.975044 3 C py 21 -0.930665 2 C s 97 0.913365 7 C px 51 -0.903684 4 C s Vector 161 Occ=0.000000D+00 E= 1.854617D+00 MO Center= 5.3D-02, 4.3D-01, 7.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.914680 4 C s 66 -4.736288 5 C s 96 -4.505312 7 C s 36 -4.288993 3 C s 22 4.122094 2 C px 21 4.000100 2 C s 81 3.844937 6 C s 38 3.561699 3 C py 53 -3.247439 4 C py 67 3.243855 5 C px Vector 162 Occ=0.000000D+00 E= 1.862125D+00 MO Center= -3.9D-01, 3.2D-01, 2.8D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 2.666598 12 N s 81 2.603099 6 C s 111 -2.442228 8 N s 98 -2.011480 7 C py 36 -1.808571 3 C s 66 -1.761126 5 C s 83 1.769705 6 C py 67 1.657164 5 C px 38 -1.442508 3 C py 97 -1.179942 7 C px Vector 163 Occ=0.000000D+00 E= 1.872286D+00 MO Center= 3.7D-01, 3.5D-01, -1.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 7.024131 5 C s 81 -6.924256 6 C s 36 6.691563 3 C s 21 -6.226848 2 C s 96 6.027869 7 C s 51 -5.661770 4 C s 22 -5.565899 2 C px 38 -4.676767 3 C py 53 4.621261 4 C py 67 -4.375862 5 C px Vector 164 Occ=0.000000D+00 E= 1.877270D+00 MO Center= -4.4D-01, -9.4D-01, -2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.442544 2 C px 111 -2.934611 8 N s 98 -2.839044 7 C py 6 2.372008 1 C s 21 1.874590 2 C s 38 1.786709 3 C py 171 -1.709159 12 N s 36 -1.423752 3 C s 96 -1.135179 7 C s 156 0.968731 11 O s Vector 165 Occ=0.000000D+00 E= 1.892573D+00 MO Center= 7.9D-01, -4.8D-01, -8.3D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.685464 4 C s 67 2.852962 5 C px 96 -2.725362 7 C s 66 -2.442043 5 C s 53 -1.792786 4 C py 36 -1.741792 3 C s 156 -1.690078 11 O s 81 1.657704 6 C s 37 -1.614393 3 C px 82 -1.482515 6 C px Vector 166 Occ=0.000000D+00 E= 1.900289D+00 MO Center= 2.5D-01, 3.7D-01, 1.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.014489 4 C s 23 2.907041 2 C py 37 2.831604 3 C px 96 2.678090 7 C s 66 1.720444 5 C s 97 -1.352693 7 C px 83 -1.256949 6 C py 67 -1.246489 5 C px 22 -1.238118 2 C px 98 1.161260 7 C py Vector 167 Occ=0.000000D+00 E= 1.928988D+00 MO Center= -2.2D-01, -2.2D-01, -5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.195742 3 C px 23 2.153736 2 C py 97 -1.663888 7 C px 81 1.021637 6 C s 36 -0.998686 3 C s 82 -0.986511 6 C px 38 0.891942 3 C py 172 -0.764546 12 N px 68 -0.731799 5 C py 6 0.711662 1 C s Vector 168 Occ=0.000000D+00 E= 1.967061D+00 MO Center= -4.8D-01, -1.1D+00, 6.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.134557 2 C s 98 -2.560713 7 C py 22 2.535957 2 C px 112 -2.513127 8 N px 126 -2.406802 9 O s 38 2.232081 3 C py 114 -1.808898 8 N pz 141 1.386322 10 O s 173 1.387385 12 N py 6 1.123068 1 C s Vector 169 Occ=0.000000D+00 E= 1.977336D+00 MO Center= -3.4D-01, -9.8D-01, -7.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 2.367988 8 N py 141 2.136702 10 O s 98 1.858197 7 C py 81 -1.689479 6 C s 22 -1.404540 2 C px 97 1.340522 7 C px 114 -1.184476 8 N pz 172 1.171943 12 N px 6 -1.165106 1 C s 201 -0.996378 14 O s Vector 170 Occ=0.000000D+00 E= 1.993372D+00 MO Center= -9.5D-02, 1.0D+00, 1.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.957326 3 C s 38 1.872584 3 C py 173 1.824530 12 N py 172 -1.704184 12 N px 186 -1.470147 13 O s 81 -1.437731 6 C s 97 1.179773 7 C px 126 1.133673 9 O s 112 0.975497 8 N px 23 -0.966279 2 C py Vector 171 Occ=0.000000D+00 E= 2.019751D+00 MO Center= -1.6D-01, 9.3D-01, 4.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.878438 2 C s 172 -2.620064 12 N px 37 2.248325 3 C px 51 -2.212981 4 C s 186 -2.147533 13 O s 201 2.116908 14 O s 173 -1.494347 12 N py 174 1.331564 12 N pz 98 -1.258088 7 C py 22 1.236289 2 C px Vector 172 Occ=0.000000D+00 E= 2.023246D+00 MO Center= -3.3D-01, 6.5D-01, 1.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.063755 12 N px 201 -2.672285 14 O s 37 -2.502657 3 C px 51 2.465356 4 C s 186 2.218086 13 O s 21 -2.107405 2 C s 67 2.018079 5 C px 173 1.760789 12 N py 38 -1.704841 3 C py 141 -1.690351 10 O s Vector 173 Occ=0.000000D+00 E= 2.063388D+00 MO Center= 4.0D-02, 2.8D-01, 8.5D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.321137 2 C s 37 1.724337 3 C px 51 -1.463640 4 C s 97 1.110757 7 C px 172 -1.050954 12 N px 66 -0.966465 5 C s 67 0.841447 5 C px 156 -0.750852 11 O s 98 -0.720892 7 C py 82 0.658390 6 C px Vector 174 Occ=0.000000D+00 E= 2.085486D+00 MO Center= -4.6D-01, -1.7D-01, 3.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.651568 2 C py 38 2.031314 3 C py 68 -1.821728 5 C py 37 1.624952 3 C px 36 -1.407330 3 C s 52 1.268963 4 C px 97 -1.192277 7 C px 53 -1.131531 4 C py 82 -1.091501 6 C px 98 1.096457 7 C py Vector 175 Occ=0.000000D+00 E= 2.103705D+00 MO Center= -4.2D-01, -1.1D-01, 5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.750264 2 C py 96 2.639714 7 C s 37 2.528624 3 C px 98 2.231437 7 C py 22 -1.946277 2 C px 81 -1.663235 6 C s 6 -1.600509 1 C s 68 -1.569762 5 C py 52 1.552803 4 C px 83 -1.293820 6 C py Vector 176 Occ=0.000000D+00 E= 2.134792D+00 MO Center= -6.7D-01, -2.0D-01, -1.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.136678 2 C px 21 3.747773 2 C s 36 -3.204356 3 C s 98 -3.012247 7 C py 96 -2.940526 7 C s 81 2.623208 6 C s 38 2.397575 3 C py 6 2.369686 1 C s 66 -2.317262 5 C s 111 -2.237225 8 N s Vector 177 Occ=0.000000D+00 E= 2.172351D+00 MO Center= 3.2D-01, 8.1D-02, 4.4D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.190457 3 C s 21 -1.885085 2 C s 22 -1.769435 2 C px 111 1.656828 8 N s 98 1.533598 7 C py 81 -1.497386 6 C s 23 -1.271604 2 C py 37 -1.222916 3 C px 97 1.191945 7 C px 6 -0.999278 1 C s Vector 178 Occ=0.000000D+00 E= 2.187287D+00 MO Center= -1.9D-01, 2.8D-01, 5.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.774440 4 C s 96 -2.751456 7 C s 22 2.646507 2 C px 171 -2.205569 12 N s 68 -1.969521 5 C py 6 1.943096 1 C s 37 -1.834926 3 C px 53 -1.684947 4 C py 38 1.572976 3 C py 23 -1.331046 2 C py Vector 179 Occ=0.000000D+00 E= 2.217149D+00 MO Center= 3.2D-01, -3.1D-01, -4.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.874340 6 C s 68 1.764319 5 C py 36 -1.730452 3 C s 23 1.503339 2 C py 51 -1.159502 4 C s 83 1.075039 6 C py 38 1.048204 3 C py 97 -1.038380 7 C px 22 0.796236 2 C px 74 -0.763135 5 C dyz Vector 180 Occ=0.000000D+00 E= 2.256557D+00 MO Center= -1.0D+00, 4.7D-02, 6.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.105288 3 C py 23 1.066561 2 C py 81 0.973915 6 C s 12 0.877584 1 C dxz 36 -0.743758 3 C s 27 0.696436 2 C dxz 98 0.683969 7 C py 37 0.592773 3 C px 68 0.587856 5 C py 172 -0.589323 12 N px Vector 181 Occ=0.000000D+00 E= 2.297763D+00 MO Center= -5.1D-01, -6.8D-01, 4.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.326860 2 C py 96 1.875803 7 C s 81 1.737316 6 C s 97 -1.612804 7 C px 98 1.535650 7 C py 51 -1.487744 4 C s 36 -1.337049 3 C s 37 1.209426 3 C px 68 1.146718 5 C py 21 -0.962587 2 C s Vector 182 Occ=0.000000D+00 E= 2.315263D+00 MO Center= 1.7D-01, -3.0D-01, 5.7D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.297555 4 C s 23 -2.955402 2 C py 37 -2.740941 3 C px 97 2.738643 7 C px 111 2.099191 8 N s 156 -1.593400 11 O s 96 -1.440172 7 C s 67 1.421940 5 C px 81 -1.344512 6 C s 52 -1.109111 4 C px Vector 183 Occ=0.000000D+00 E= 2.328483D+00 MO Center= 7.7D-02, 4.3D-01, -2.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 -2.412800 6 C s 36 2.196362 3 C s 51 -1.793402 4 C s 52 1.597859 4 C px 98 -1.549605 7 C py 67 -1.449697 5 C px 156 1.380418 11 O s 23 -1.366012 2 C py 38 -1.369393 3 C py 97 1.348055 7 C px Vector 184 Occ=0.000000D+00 E= 2.342479D+00 MO Center= 1.7D+00, 8.2D-02, -2.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.387707 6 C s 97 -2.439342 7 C px 156 -2.227085 11 O s 67 2.092450 5 C px 21 -1.631431 2 C s 82 -1.623034 6 C px 171 1.211930 12 N s 51 1.179872 4 C s 111 -1.046849 8 N s 66 -1.041399 5 C s Vector 185 Occ=0.000000D+00 E= 2.362296D+00 MO Center= 1.3D+00, 3.9D-01, 1.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.447040 3 C py 171 -1.282050 12 N s 111 1.257976 8 N s 72 -1.201544 5 C dxz 98 1.153676 7 C py 162 -1.003669 11 O dxz 81 -0.725354 6 C s 23 0.651616 2 C py 97 0.625897 7 C px 173 0.617365 12 N py Vector 186 Occ=0.000000D+00 E= 2.401583D+00 MO Center= 1.4D-01, -6.5D-01, -3.3D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.849146 8 N s 98 2.599687 7 C py 51 -1.982129 4 C s 113 1.623120 8 N py 66 1.259334 5 C s 21 -1.137311 2 C s 37 1.051612 3 C px 23 0.988707 2 C py 83 -0.991988 6 C py 107 -0.711917 8 N s Vector 187 Occ=0.000000D+00 E= 2.416423D+00 MO Center= 2.0D-01, 7.0D-01, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.804482 3 C py 171 -2.639895 12 N s 21 2.035883 2 C s 51 1.797612 4 C s 66 -1.687377 5 C s 53 -1.670095 4 C py 173 1.374293 12 N py 23 1.037646 2 C py 111 -1.035426 8 N s 22 0.901493 2 C px Vector 188 Occ=0.000000D+00 E= 2.452101D+00 MO Center= -3.2D-02, 2.3D-01, -7.3D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.464840 4 C s 81 2.304105 6 C s 21 -2.040356 2 C s 38 -1.852049 3 C py 96 -1.842882 7 C s 67 1.741021 5 C px 37 -1.571124 3 C px 52 -1.294180 4 C px 171 1.196472 12 N s 66 -1.166534 5 C s Vector 189 Occ=0.000000D+00 E= 2.503029D+00 MO Center= 4.3D-02, 3.3D-01, 8.8D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.157391 6 C s 36 1.799085 3 C s 51 -1.750077 4 C s 96 -1.738087 7 C s 111 1.420561 8 N s 68 1.056074 5 C py 98 0.985372 7 C py 177 0.711654 12 N dxz 113 0.683722 8 N py 171 -0.629289 12 N s Vector 190 Occ=0.000000D+00 E= 2.513064D+00 MO Center= 5.7D-01, 3.1D-01, -1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.584231 2 C s 96 -3.445068 7 C s 66 -3.306935 5 C s 81 3.133702 6 C s 38 2.837751 3 C py 67 2.129640 5 C px 22 2.058819 2 C px 53 -1.889917 4 C py 83 1.764658 6 C py 171 -1.472475 12 N s Vector 191 Occ=0.000000D+00 E= 2.528431D+00 MO Center= 3.7D-01, 9.2D-02, -2.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.793828 4 C s 36 -2.345099 3 C s 66 -2.177338 5 C s 67 1.859956 5 C px 171 1.596403 12 N s 53 -1.335759 4 C py 173 -1.281144 12 N py 68 -1.068005 5 C py 6 1.054971 1 C s 156 -1.033303 11 O s Vector 192 Occ=0.000000D+00 E= 2.543064D+00 MO Center= -2.8D-01, -1.5D+00, -3.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.841720 2 C s 36 -2.080609 3 C s 98 -1.884568 7 C py 22 1.316951 2 C px 81 -0.905314 6 C s 97 0.900219 7 C px 171 0.871230 12 N s 112 -0.803664 8 N px 111 -0.796541 8 N s 82 0.744047 6 C px Vector 193 Occ=0.000000D+00 E= 2.567172D+00 MO Center= -3.3D-01, 6.1D-01, 1.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.190286 2 C py 37 0.817072 3 C px 38 0.796534 3 C py 119 0.702069 8 N dyz 26 0.683965 2 C dxy 209 -0.658875 14 O dyz 104 0.639797 7 C dyz 97 -0.586026 7 C px 177 -0.586969 12 N dxz 179 -0.576003 12 N dyz Vector 194 Occ=0.000000D+00 E= 2.583022D+00 MO Center= -4.1D-01, -4.3D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.765163 2 C s 96 -1.627822 7 C s 38 1.350008 3 C py 81 -1.209999 6 C s 113 1.169133 8 N py 173 1.114396 12 N py 97 1.034489 7 C px 141 0.954362 10 O s 26 -0.891496 2 C dxy 36 0.835785 3 C s Vector 195 Occ=0.000000D+00 E= 2.644161D+00 MO Center= 3.0D-01, 4.4D-02, -2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 5.090747 2 C s 81 -3.256203 6 C s 36 -3.014658 3 C s 66 2.749356 5 C s 22 2.264936 2 C px 38 2.258490 3 C py 37 1.454335 3 C px 97 1.280998 7 C px 83 -1.205297 6 C py 68 -1.140273 5 C py Vector 196 Occ=0.000000D+00 E= 2.677756D+00 MO Center= 3.7D-01, -6.9D-01, -2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.430817 4 C s 68 -3.013456 5 C py 53 -2.456245 4 C py 81 -2.309356 6 C s 96 2.013499 7 C s 98 1.930535 7 C py 21 -1.850811 2 C s 66 -1.858688 5 C s 37 -1.631208 3 C px 36 -1.375507 3 C s Vector 197 Occ=0.000000D+00 E= 2.698930D+00 MO Center= 2.8D-01, 3.8D-01, -6.6D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 4.800971 7 C s 21 -3.988937 2 C s 81 -3.737467 6 C s 36 3.491374 3 C s 67 -2.481484 5 C px 22 -1.868921 2 C px 83 -1.803662 6 C py 156 1.786938 11 O s 201 -1.699459 14 O s 51 -1.588164 4 C s Vector 198 Occ=0.000000D+00 E= 2.746127D+00 MO Center= -2.0D-01, -1.9D+00, -7.4D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 4.398333 8 N s 141 -2.733264 10 O s 51 2.413722 4 C s 126 -2.132495 9 O s 66 -1.183244 5 C s 53 -1.138761 4 C py 67 1.111640 5 C px 117 1.083213 8 N dxz 132 -1.076863 9 O dxz 113 -1.057006 8 N py Vector 199 Occ=0.000000D+00 E= 2.766839D+00 MO Center= -5.1D-01, 1.9D+00, 1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 5.219019 12 N s 186 -3.023366 13 O s 201 -1.923271 14 O s 36 -1.708477 3 C s 187 -1.646870 13 O px 81 1.385423 6 C s 38 -1.352603 3 C py 67 1.171137 5 C px 156 -0.998936 11 O s 51 0.972126 4 C s Vector 200 Occ=0.000000D+00 E= 2.774465D+00 MO Center= -7.4D-01, 1.4D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 2.428490 14 O s 186 -2.389939 13 O s 172 -2.339400 12 N px 141 2.219149 10 O s 126 -1.962692 9 O s 21 -1.761103 2 C s 114 -1.573180 8 N pz 112 -1.489640 8 N px 96 1.395484 7 C s 187 -1.231656 13 O px Vector 201 Occ=0.000000D+00 E= 2.781104D+00 MO Center= -7.6D-01, -1.7D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.740097 9 O s 201 2.556236 14 O s 172 -2.145371 12 N px 186 -1.847437 13 O s 141 -1.727405 10 O s 114 1.699211 8 N pz 112 1.579363 8 N px 23 -1.347387 2 C py 81 -1.309436 6 C s 97 1.308119 7 C px Vector 202 Occ=0.000000D+00 E= 2.842869D+00 MO Center= 6.6D-01, -1.8D-01, -6.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.682554 3 C s 51 -3.520814 4 C s 66 3.223944 5 C s 21 -2.808313 2 C s 96 2.145966 7 C s 38 -1.979508 3 C py 22 -1.812926 2 C px 81 -1.804400 6 C s 53 1.660048 4 C py 171 1.289494 12 N s Vector 203 Occ=0.000000D+00 E= 2.861124D+00 MO Center= 1.5D-03, 2.0D-01, 5.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.454227 2 C s 36 -3.297632 3 C s 96 -2.682664 7 C s 66 -2.259990 5 C s 22 1.721593 2 C px 171 1.627688 12 N s 81 1.599505 6 C s 98 -1.484816 7 C py 51 1.300582 4 C s 156 0.989518 11 O s Vector 204 Occ=0.000000D+00 E= 2.916293D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 7.712172 5 C s 81 -6.874576 6 C s 96 6.783515 7 C s 36 6.694766 3 C s 51 -6.712701 4 C s 21 -5.063552 2 C s 22 -4.049279 2 C px 53 3.319054 4 C py 83 -3.170735 6 C py 98 2.935655 7 C py Vector 205 Occ=0.000000D+00 E= 2.968958D+00 MO Center= 1.3D-02, 5.8D-01, 2.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.298236 7 C s 66 1.512395 5 C s 81 -1.426270 6 C s 21 -1.058613 2 C s 176 0.928302 12 N dxy 71 -0.891705 5 C dxy 22 -0.832747 2 C px 171 0.817211 12 N s 51 -0.785737 4 C s 53 0.782520 4 C py Vector 206 Occ=0.000000D+00 E= 2.993965D+00 MO Center= -1.6D-01, -2.9D-01, -3.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 5.090806 2 C s 36 -3.872483 3 C s 96 -3.706907 7 C s 66 -3.635502 5 C s 51 2.900587 4 C s 81 2.740783 6 C s 22 2.705663 2 C px 98 -2.238277 7 C py 38 2.091845 3 C py 83 1.939066 6 C py Vector 207 Occ=0.000000D+00 E= 3.098914D+00 MO Center= 2.3D-01, 3.7D-01, 1.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.755606 2 C py 97 -1.623910 7 C px 37 1.506689 3 C px 82 -1.308446 6 C px 26 1.260449 2 C dxy 52 1.102623 4 C px 38 1.035275 3 C py 81 1.040288 6 C s 71 1.003733 5 C dxy 68 -0.986836 5 C py Vector 208 Occ=0.000000D+00 E= 3.293723D+00 MO Center= 5.6D-01, 3.2D-02, -3.0D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.747032 4 C s 81 -2.681539 6 C s 96 2.600966 7 C s 36 2.497653 3 C s 66 2.501779 5 C s 21 -2.030541 2 C s 22 -1.886112 2 C px 67 -1.572916 5 C px 53 1.383517 4 C py 38 -1.328754 3 C py Vector 209 Occ=0.000000D+00 E= 3.589809D+00 MO Center= -5.2D-01, -1.9D+00, 1.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 4.479179 10 O s 126 3.183884 9 O s 113 2.173127 8 N py 201 2.066280 14 O s 111 -1.500846 8 N s 186 1.247388 13 O s 98 1.224109 7 C py 145 -1.193904 10 O dxx 148 -1.156714 10 O dyy 150 -1.136088 10 O dzz Vector 210 Occ=0.000000D+00 E= 3.623443D+00 MO Center= -7.9D-01, 1.9D+00, 3.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 4.437169 14 O s 186 3.746473 13 O s 171 -2.373051 12 N s 173 -1.831561 12 N py 126 -1.789984 9 O s 141 -1.677333 10 O s 37 1.389597 3 C px 52 1.255428 4 C px 210 -1.229449 14 O dzz 111 1.215460 8 N s Vector 211 Occ=0.000000D+00 E= 3.717472D+00 MO Center= -4.6D-01, -1.9D+00, -3.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 -4.582771 10 O s 126 4.549742 9 O s 112 2.329851 8 N px 114 2.072602 8 N pz 171 1.862379 12 N s 111 1.725037 8 N s 98 1.489431 7 C py 156 1.395589 11 O s 22 -1.264473 2 C px 51 -1.200003 4 C s Vector 212 Occ=0.000000D+00 E= 3.726171D+00 MO Center= -6.2D-01, -1.4D+00, -2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.043519 9 O s 141 -3.060132 10 O s 111 -2.235765 8 N s 171 -2.092219 12 N s 114 1.521916 8 N pz 156 -1.470474 11 O s 112 1.386527 8 N px 113 -1.340209 8 N py 97 -1.221956 7 C px 51 1.144771 4 C s Vector 213 Occ=0.000000D+00 E= 3.818588D+00 MO Center= -1.0D+00, 2.8D+00, 1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 6.873062 13 O s 201 -6.484989 14 O s 172 4.334129 12 N px 187 1.963628 13 O px 173 1.936408 12 N py 203 1.896999 14 O py 38 -1.797526 3 C py 174 -1.796906 12 N pz 37 -1.673366 3 C px 22 -1.546922 2 C px Vector 214 Occ=0.000000D+00 E= 3.840381D+00 MO Center= -5.4D-01, 5.5D-01, 2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 4.050846 12 N s 38 -2.961019 3 C py 111 -2.691585 8 N s 98 -2.302913 7 C py 173 -1.883736 12 N py 113 -1.643241 8 N py 175 -1.525509 12 N dxx 180 -1.315455 12 N dzz 178 -1.285485 12 N dyy 120 1.108586 8 N dzz Vector 215 Occ=0.000000D+00 E= 3.869762D+00 MO Center= 2.5D+00, -2.2D-01, -4.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 5.918922 11 O s 67 -3.029051 5 C px 51 -1.994894 4 C s 62 -1.646441 5 C s 165 -1.528674 11 O dzz 163 -1.495094 11 O dyy 160 -1.484482 11 O dxx 36 1.412020 3 C s 81 -1.397060 6 C s 96 1.380188 7 C s Vector 216 Occ=0.000000D+00 E= 3.994187D+00 MO Center= 3.7D-02, 1.4D-02, 8.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.719930 2 C s 32 1.269518 3 C s 92 1.262270 7 C s 156 1.177537 11 O s 47 1.104375 4 C s 30 -1.069120 2 C dzz 77 1.055348 6 C s 28 -1.032285 2 C dyy 25 -1.006425 2 C dxx 21 0.853258 2 C s Vector 217 Occ=0.000000D+00 E= 4.044014D+00 MO Center= 8.6D-01, 2.3D-01, -3.7D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.933916 4 C s 77 -1.467566 6 C s 58 -1.255776 4 C dyy 60 -1.207530 4 C dzz 55 -1.192319 4 C dxx 92 -1.156006 7 C s 32 1.100762 3 C s 186 1.056251 13 O s 88 0.972407 6 C dyy 38 -0.959788 3 C py Vector 218 Occ=0.000000D+00 E= 4.086877D+00 MO Center= 1.9D-01, -2.1D-01, 1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 3.145045 11 O s 67 -1.601227 5 C px 77 1.481806 6 C s 17 -1.437620 2 C s 2 -1.315888 1 C s 6 -1.108989 1 C s 171 -1.077515 12 N s 28 0.978365 2 C dyy 88 -0.945340 6 C dyy 13 0.935387 1 C dyy Vector 219 Occ=0.000000D+00 E= 4.229685D+00 MO Center= -1.1D+00, 1.5D-01, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.056423 1 C s 156 2.604885 11 O s 2 2.099978 1 C s 38 1.680387 3 C py 67 -1.682591 5 C px 10 -1.614448 1 C dxx 22 1.612099 2 C px 15 -1.476786 1 C dzz 13 -1.456389 1 C dyy 186 -1.205006 13 O s Vector 220 Occ=0.000000D+00 E= 4.292566D+00 MO Center= 3.6D-01, -1.7D-01, -2.8D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.781720 4 C s 92 1.740003 7 C s 81 -1.669279 6 C s 32 -1.528468 3 C s 100 -1.411467 7 C dxx 96 1.358262 7 C s 103 -1.273720 7 C dyy 36 -1.201241 3 C s 40 1.200879 3 C dxx 77 -1.175521 6 C s Vector 221 Occ=0.000000D+00 E= 4.405156D+00 MO Center= 7.7D-01, 9.0D-04, -2.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 3.808664 11 O s 67 -3.296784 5 C px 51 -2.422023 4 C s 21 2.379528 2 C s 81 -2.023612 6 C s 66 1.802008 5 C s 62 1.534151 5 C s 70 -1.472628 5 C dxx 73 -1.336103 5 C dyy 17 1.289042 2 C s Vector 222 Occ=0.000000D+00 E= 4.661666D+00 MO Center= 7.3D-01, 3.0D-02, -2.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.999727 4 C s 81 3.734572 6 C s 66 -3.491169 5 C s 96 -3.392370 7 C s 36 -3.317794 3 C s 67 2.933875 5 C px 21 2.790968 2 C s 156 -2.196532 11 O s 53 -1.690696 4 C py 83 1.563681 6 C py Final MO vectors ---------------- global array: alpha evecs[1:222,1:222], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 0.00001 0.00004 0.00001 -0.00000 0.00000 2 -0.00003 0.00003 0.00021 0.00003 -0.00001 -0.00001 3 0.00003 -0.00003 -0.00000 -0.00002 -0.00001 0.00003 4 0.00001 0.00000 0.00016 0.00000 -0.00001 -0.00002 5 -0.00006 -0.00001 0.00002 0.00000 -0.00000 0.00001 6 -0.00001 -0.00051 -0.00136 -0.00048 0.00002 0.00035 7 -0.00066 -0.00021 -0.00093 -0.00018 -0.00001 0.00005 8 -0.00067 0.00006 -0.00101 -0.00012 -0.00006 -0.00004 9 0.00021 0.00006 -0.00005 -0.00001 -0.00001 -0.00008 10 -0.00005 -0.00001 0.00000 -0.00000 -0.00001 0.00001 11 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 12 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 13 0.00005 0.00001 0.00006 0.00002 0.00000 0.00001 14 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 15 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00002 16 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 17 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 18 0.00001 0.00003 0.00004 0.00003 0.00002 -0.00003 19 -0.00004 -0.00000 -0.00004 0.00003 -0.00001 -0.00003 20 -0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00000 21 -0.00043 0.00031 -0.00049 0.00093 0.00048 0.00106 22 -0.00116 -0.00065 -0.00209 -0.00044 0.00004 0.00080 23 0.00106 -0.00082 0.00064 0.00088 0.00088 0.00048 24 0.00012 -0.00004 0.00003 0.00007 0.00006 0.00002 25 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 26 0.00012 -0.00003 -0.00006 0.00003 0.00002 0.00002 27 0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00000 28 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00004 29 0.00000 0.00001 -0.00001 0.00001 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-0.01812 189 -0.12850 -0.10970 0.18932 -0.02765 0.06216 -0.05936 190 -0.15035 -0.13159 0.16399 0.10302 0.06120 0.07052 191 0.04153 -0.06353 -0.05322 -0.06690 -0.03259 0.00086 192 -0.07858 -0.04625 0.08498 -0.08475 -0.00056 -0.10760 193 -0.23289 -0.15483 0.21414 0.03383 0.10202 -0.00813 194 -0.01153 0.04936 -0.01340 0.01834 0.01710 -0.00498 195 -0.22226 -0.19588 0.22168 0.01500 0.05995 -0.01450 196 0.00041 0.02384 0.01314 0.03238 0.01023 0.00340 197 0.05680 0.05644 0.00036 0.03402 -0.01644 -0.01316 198 0.00341 -0.00598 -0.00719 -0.02629 -0.01215 -0.02062 199 -0.01884 -0.00926 0.00032 -0.02381 -0.01437 -0.01741 200 -0.00031 -0.00193 -0.00360 0.01445 0.00840 0.01344 201 -0.21628 -0.42088 -0.00076 -0.51335 0.07347 -0.06729 202 -0.05644 0.07400 0.11827 0.11897 0.02228 -0.01235 203 0.20464 0.12667 -0.08771 0.03998 -0.11348 -0.03315 204 0.00261 -0.03138 0.00194 -0.04930 0.00947 0.00819 205 0.04152 0.07173 0.00313 0.09813 0.01498 0.03216 206 0.02131 -0.02998 -0.04642 -0.00550 0.02157 0.04216 207 -0.02094 0.03413 0.03457 -0.00608 0.00130 -0.04914 208 -0.07692 0.03921 0.07107 0.15405 0.08429 0.05802 209 0.01684 0.02581 -0.00399 -0.02307 -0.02308 -0.05271 210 0.02599 0.09547 0.04869 0.09270 0.03088 -0.00758 211 0.00549 -0.05145 0.02023 -0.00792 0.00083 0.00675 212 0.04851 0.30448 -0.41551 0.07306 0.10561 0.07147 213 -0.00216 -0.05047 0.02606 -0.00380 0.01085 0.01433 214 0.06117 0.28929 -0.44983 0.08660 0.07963 0.06347 215 -0.02181 -0.07878 0.06672 -0.00037 -0.02957 -0.01910 216 0.02794 0.14843 -0.43915 0.06600 0.20681 0.11077 217 0.10595 0.03179 0.01732 0.06673 -0.07050 0.11205 218 -0.27875 -0.17707 -0.15197 -0.02533 -0.22977 0.28273 219 -0.08941 0.07153 0.00497 -0.06536 -0.05564 0.10938 220 0.19644 -0.27798 -0.12150 0.07966 -0.21384 0.25968 221 0.00418 -0.01911 -0.02170 -0.00605 -0.07236 0.06376 222 0.00127 -0.12299 -0.07067 0.03373 -0.02384 -0.03396 center of mass -------------- x = 0.00502108 y = -0.00778513 z = -0.00245911 moments of inertia (a.u.) ------------------ 3187.479955458042 28.381199405168 6.103875509541 28.381199405168 1913.972186591118 -83.044164244470 6.103875509541 -83.044164244470 4910.854444049766 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000 1 1 0 0 1.886645 0.943322 0.943322 0.000000 1 0 1 0 0.720762 0.360381 0.360381 -0.000000 1 0 0 1 0.044049 0.022025 0.022025 0.000000 2 2 0 0 -51.019125 -518.715196 -518.715196 986.411266 2 1 1 0 5.986638 6.582697 6.582697 -7.178755 2 1 0 1 -0.689192 2.083804 2.083804 -4.856800 2 0 2 0 -75.584534 -821.519501 -821.519501 1567.454468 2 0 1 1 0.089996 -20.695094 -20.695094 41.480185 2 0 0 2 -58.809805 -54.646955 -54.646955 50.484104 Task times cpu: 185.5s wall: 186.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-108384.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 51 is plotted max element 0.36507910175108083 Task times cpu: 1.7s wall: 1.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-108384.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 52 is plotted max element 0.25789837628400292 Task times cpu: 1.7s wall: 1.7s 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: 403 403 3.32e+04 1580 1.82e+04 0 0 7004 number of processes/call 1.41e+00 3.43e+00 1.29e+00 0.00e+00 0.00e+00 bytes total: 2.19e+08 3.15e+07 9.96e+07 0.00e+00 0.00e+00 5.60e+04 bytes remote: 1.78e+08 2.66e+07 7.80e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1323152 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 24 53 current total bytes 0 0 maximum total bytes 469800 51826360 maximum total K-bytes 470 51827 maximum total M-bytes 1 52 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, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, 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. J. 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: 189.4s wall: 190.6s # MYMACHINENAME: Eric Bylaska - arrow1.emsl.pnl.gov :MYMACHINENAME