argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 93738 ######################## # # NWChemJobId: 5cdcf1bd49db9814bd25975e # # NWChem Input Generation (tnt_submit5) - The current time is Wed May 15 22:14:32 2019 # - adding tag homolumoresubmitjob:30399:homolumoresubmitjob osmiles:C[O]:osmiles to input deck. # # - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', '67-56-1', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', 'Colonial Spirit', 'Columbian Spirit', 'Monohydroxymethane', 'Methylalkohol', # # - queue_number = 93738 # - mformula = C1H3O1 # - name = /srv/arrows/Projects/Work/homolumo-30399.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = C[O] # - csmiles = C[O] # - InChI = InChI=1S/CH3O/c1-2/h1H3 # - InChIKey = GRVDJDISBSALJP-UHFFFAOYSA-N # - pubchem_cid = 887 # - pubchem_smiles = CO # - pubchem_iupac = methanol # - pubchem_synonym0 = methanol # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -1 # - 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 # # # # # # # / # / # O. / # / # | # / # __ / # \_ / # \__ / # \_ / # \__ / # \_ / # \_ | # \__ / # \_ / # \/_________________________ H # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # # # # # # # # # H # # # # # title "swnc: cb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:30399:homolumoresubmitjob osmiles:C[O]:osmiles echo start dft-pbe0-C1H3O1-93738 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz C -0.539676 -0.000002 -0.000004 O 0.786214 0.000001 0.000001 H -1.036325 -0.405506 -0.939715 H -1.036327 1.016563 0.118676 H -1.036328 -0.611063 0.821028 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-C1H3O1-93738.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 9 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-C1H3O1-93738.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 10 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 93738 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bylaska-Latitude-E6520 program = /home/bylaska/bin/nwchem date = Wed May 15 23:01:03 2019 compiled = Sat_Mar_10_20:25:55_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw prefix = dft-pbe0-C1H3O1-93738. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-C1H3O1-93738.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 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=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.53630400 -0.00000141 -0.00000241 2 O 8.0000 0.78958600 0.00000159 0.00000259 3 H 1.0000 -1.03295300 -0.40550541 -0.93971341 4 H 1.0000 -1.03295500 1.01656359 0.11867759 5 H 1.0000 -1.03295600 -0.61106241 0.82102959 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 34.5018217425 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 5 geometry C -0.53630400 -0.00000141 -0.00000241 O 0.78958600 0.00000159 0.00000259 H -1.03295300 -0.40550541 -0.93971341 H -1.03295500 1.01656359 0.11867759 H -1.03295600 -0.61106241 0.82102959 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.50557 | 1.32589 3 H | 1 C | 2.14977 | 1.13761 4 H | 1 C | 2.14977 | 1.13761 5 H | 1 C | 2.14977 | 1.13761 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 115.89 2 O | 1 C | 4 H | 115.89 2 O | 1 C | 5 H | 115.89 3 H | 1 C | 4 H | 102.36 3 H | 1 C | 5 H | 102.36 4 H | 1 C | 5 H | 102.36 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d 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 8.000 1.576 3 1.000 1.172 4 1.000 1.172 5 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.01346761 -0.00000267 -0.00000456 2.096 2 1.49210118 0.00000300 0.00000489 1.576 3 -1.95199813 -0.76629412 -1.77580086 1.172 4 -1.95200191 1.92102663 0.22426812 1.172 5 -1.95200380 -1.15474052 1.55152095 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 100, 0 ) 0 2 ( 64, 0 ) 0 3 ( 33, 0 ) 0 4 ( 35, 0 ) 0 5 ( 34, 0 ) 0 number of -cosmo- surface points = 266 molecular surface = 62.061 angstrom**2 molecular volume = 37.844 angstrom**3 G(cav/disp) = 1.170 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 5 No. of electrons : 18 Alpha electrons : 9 Beta electrons : 9 Charge : -1 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: 88 number of shells: 40 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 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 10.0 434 O 0.60 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 233 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: -113.94635808 Renormalizing density from 17.00 to 18 Non-variational initial energy ------------------------------ Total energy = -118.701154 1-e energy = -236.139056 2-e energy = 82.936080 HOMO = 0.104191 LUMO = 0.175678 Time after variat. SCF: 0.4 Time prior to 1st pass: 0.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255252 Stack Space remaining (MW): 62.26 62258572 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -114.8456507320 -1.49D+02 2.18D-02 1.94D+00 1.3 d= 0,ls=0.0,diis 2 -114.7709653516 7.47D-02 1.92D-02 2.21D+00 2.2 d= 0,ls=0.0,diis 3 -114.9977236744 -2.27D-01 9.05D-03 1.11D-01 3.1 d= 0,ls=0.0,diis 4 -115.0052768065 -7.55D-03 1.62D-03 4.90D-02 4.0 d= 0,ls=0.0,diis 5 -115.0097128881 -4.44D-03 3.42D-04 3.28D-04 4.9 Resetting Diis d= 0,ls=0.0,diis 6 -115.0097616170 -4.87D-05 9.16D-05 1.82D-06 5.8 d= 0,ls=0.0,diis 7 -115.0097619145 -2.98D-07 2.26D-05 3.55D-08 6.7 d= 0,ls=0.0,diis 8 -115.0097619162 -1.65D-09 2.77D-06 8.03D-08 7.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62254156 Stack Space remaining (MW): 62.26 62258572 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -115.1350970236 -1.25D-01 1.17D-02 1.72D-02 8.7 d= 0,ls=0.0,diis 2 -115.1387043971 -3.61D-03 9.98D-04 2.46D-02 9.9 d= 0,ls=0.0,diis 3 -115.1415878177 -2.88D-03 1.11D-03 1.39D-03 11.1 d= 0,ls=0.0,diis 4 -115.1417150155 -1.27D-04 2.27D-04 1.49D-04 12.3 d= 0,ls=0.0,diis 5 -115.1416867850 2.82D-05 6.60D-05 6.25D-05 13.5 d= 0,ls=0.0,diis 6 -115.1416978147 -1.10D-05 1.16D-05 7.95D-07 14.7 d= 0,ls=0.0,diis 7 -115.1416956879 2.13D-06 1.56D-06 9.70D-09 15.9 d= 0,ls=0.0,diis 8 -115.1416960290 -3.41D-07 2.19D-07 2.13D-10 17.0 Total DFT energy = -115.141696029020 One electron energy = -234.879369672638 Coulomb energy = 95.998355854145 Exchange-Corr. energy = -15.220231871133 Nuclear repulsion energy = 34.501821742502 COSMO energy = 4.457727918105 Numeric. integr. density = 17.999998930247 Total iterative time = 16.6s COSMO solvation results ----------------------- gas phase energy = -115.009761916189 sol phase energy = -115.141696029020 (electrostatic) solvation energy = 0.131934112831 ( 82.79 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.910656D+01 MO Center= 7.9D-01, 1.6D-06, 2.6D-06, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552757 2 O s 31 0.464769 2 O s Vector 2 Occ=2.000000D+00 E=-1.023507D+01 MO Center= -5.4D-01, -1.6D-06, -2.3D-06, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565215 1 C s 2 0.455411 1 C s 10 0.058975 1 C s Vector 3 Occ=2.000000D+00 E=-9.503164D-01 MO Center= 4.3D-01, -2.5D-05, 1.4D-05, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.484776 2 O s 39 0.326629 2 O s 6 0.195884 1 C s 31 -0.165710 2 O s 30 -0.107438 2 O s 36 -0.092385 2 O px 7 0.090917 1 C px 2 -0.085864 1 C s 10 0.073192 1 C s 3 0.066717 1 C px Vector 4 Occ=2.000000D+00 E=-6.239539D-01 MO Center= -6.1D-01, -2.7D-04, 1.2D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.385224 1 C s 35 -0.233534 2 O s 39 -0.224663 2 O s 10 0.159770 1 C s 2 -0.135176 1 C s 60 0.115781 3 H s 70 0.115810 4 H s 80 0.115833 5 H s 7 -0.108540 1 C px 79 0.089804 5 H s Vector 5 Occ=2.000000D+00 E=-4.079869D-01 MO Center= -4.2D-01, -1.4D-01, 8.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.245372 1 C pz 80 0.202379 5 H s 5 0.166827 1 C pz 38 0.154987 2 O pz 13 0.139143 1 C pz 42 0.137596 2 O pz 60 -0.132895 3 H s 79 0.131511 5 H s 8 -0.122157 1 C py 34 0.105576 2 O pz Vector 6 Occ=2.000000D+00 E=-4.079422D-01 MO Center= -4.2D-01, 1.4D-01, -8.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.245462 1 C py 70 0.193405 4 H s 4 0.166829 1 C py 60 -0.156881 3 H s 37 0.155035 2 O py 12 0.139404 1 C py 41 0.137672 2 O py 69 0.125691 4 H s 9 0.122171 1 C pz 33 0.105608 2 O py Vector 7 Occ=2.000000D+00 E=-3.812350D-01 MO Center= 5.3D-01, 1.7D-04, -7.0D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.331539 2 O px 40 0.262156 2 O px 39 0.257201 2 O s 7 -0.240150 1 C px 32 0.227699 2 O px 3 -0.161352 1 C px 35 0.151449 2 O s 11 -0.140773 1 C px 43 0.138678 2 O s 6 -0.069064 1 C s Vector 8 Occ=2.000000D+00 E=-2.129543D-01 MO Center= 3.2D-01, -7.5D-02, 6.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.332386 2 O pz 38 0.322118 2 O pz 34 0.221301 2 O pz 81 -0.202969 5 H s 41 -0.186223 2 O py 37 -0.180480 2 O py 46 0.175804 2 O pz 80 -0.164151 5 H s 33 -0.123991 2 O py 61 0.123867 3 H s Vector 9 Occ=2.000000D+00 E=-2.129274D-01 MO Center= 3.2D-01, 7.5D-02, -6.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.332357 2 O py 37 0.322096 2 O py 33 0.221288 2 O py 71 -0.188435 4 H s 42 0.186227 2 O pz 38 0.180470 2 O pz 45 0.175803 2 O py 61 0.162430 3 H s 70 -0.152631 4 H s 60 0.131391 3 H s Vector 10 Occ=0.000000D+00 E= 4.785169D-03 MO Center= -1.2D+00, -7.6D-03, 3.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.792509 1 C s 62 -1.447850 3 H s 82 -1.452786 5 H s 72 -1.443042 4 H s 15 -0.681406 1 C px 61 -0.293405 3 H s 71 -0.293867 4 H s 81 -0.293093 5 H s 10 0.287380 1 C s 43 -0.191639 2 O s Vector 11 Occ=0.000000D+00 E= 3.814592D-02 MO Center= -3.0D-01, -9.6D-04, 5.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.737797 1 C s 43 -2.100223 2 O s 10 1.303725 1 C s 15 1.305694 1 C px 44 0.564392 2 O px 82 -0.435985 5 H s 62 -0.430939 3 H s 72 -0.419129 4 H s 11 0.239636 1 C px 6 -0.238074 1 C s Vector 12 Occ=0.000000D+00 E= 4.325951D-02 MO Center= -1.3D+00, -7.2D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.409585 5 H s 62 -2.209867 3 H s 72 -1.213495 4 H s 17 -0.704041 1 C pz 16 0.358319 1 C py 81 -0.334139 5 H s 61 0.212044 3 H s 71 0.116947 4 H s 46 0.111044 2 O pz 9 -0.087624 1 C pz Vector 13 Occ=0.000000D+00 E= 4.331655D-02 MO Center= -1.3D+00, 7.3D-01, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.247026 4 H s 62 -2.662970 3 H s 16 -0.702293 1 C py 82 -0.570235 5 H s 17 -0.357441 1 C pz 71 -0.314441 4 H s 61 0.263364 3 H s 45 0.110637 2 O py 8 -0.087549 1 C py 4 -0.067746 1 C py Vector 14 Occ=0.000000D+00 E= 1.021766D-01 MO Center= -6.7D-01, -4.4D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.316314 4 H s 16 -3.934251 1 C py 62 -3.848978 3 H s 17 -1.512875 1 C pz 82 -1.489105 5 H s 71 1.061175 4 H s 61 -0.775014 3 H s 45 0.515056 2 O py 81 -0.299520 5 H s 46 0.197962 2 O pz Vector 15 Occ=0.000000D+00 E= 1.024728D-01 MO Center= -6.7D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 5.298960 5 H s 17 -3.932822 1 C pz 62 -3.925333 3 H s 16 1.512234 1 C py 72 -1.356646 4 H s 81 1.058314 5 H s 61 -0.777788 3 H s 46 0.511699 2 O pz 71 -0.269895 4 H s 45 -0.196810 2 O py Vector 16 Occ=0.000000D+00 E= 1.298223D-01 MO Center= -1.8D+00, -3.4D-04, 5.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.886732 1 C s 62 -3.430223 3 H s 72 -3.436816 4 H s 82 -3.426729 5 H s 43 -2.205946 2 O s 15 -1.692813 1 C px 71 -0.914626 4 H s 61 -0.909603 3 H s 81 -0.905069 5 H s 10 -0.801031 1 C s Vector 17 Occ=0.000000D+00 E= 1.565553D-01 MO Center= 9.6D-01, -1.7D-04, 5.8D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.456264 1 C s 14 5.074932 1 C s 44 2.500073 2 O px 43 -2.212089 2 O s 6 -1.472643 1 C s 15 -1.223787 1 C px 61 -1.182356 3 H s 71 -1.183546 4 H s 81 -1.182753 5 H s 62 -0.965944 3 H s Vector 18 Occ=0.000000D+00 E= 1.927582D-01 MO Center= -5.5D-01, 4.2D-01, -5.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.424608 4 H s 72 -2.134021 4 H s 12 -1.828415 1 C py 61 -1.474419 3 H s 62 1.294352 3 H s 45 1.100095 2 O py 81 -0.950544 5 H s 82 0.833237 5 H s 70 0.535974 4 H s 13 -0.447725 1 C pz Vector 19 Occ=0.000000D+00 E= 1.928424D-01 MO Center= -5.6D-01, -4.2D-01, 5.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.256201 5 H s 82 -1.971875 5 H s 61 -1.949976 3 H s 13 -1.827739 1 C pz 62 1.710784 3 H s 46 1.098392 2 O pz 80 0.496227 5 H s 12 0.447407 1 C py 60 -0.430165 3 H s 71 -0.303055 4 H s Vector 20 Occ=0.000000D+00 E= 2.308665D-01 MO Center= 7.8D-02, 3.5D-02, 1.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.240728 5 H s 72 -2.938977 4 H s 16 2.243231 1 C py 45 -1.653401 2 O py 17 -1.212949 1 C pz 81 -0.902854 5 H s 46 0.894331 2 O pz 71 0.803029 4 H s 41 0.537441 2 O py 62 -0.317287 3 H s Vector 21 Occ=0.000000D+00 E= 2.308885D-01 MO Center= 7.7D-02, -3.5D-02, -1.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 3.568191 3 H s 17 2.244196 1 C pz 72 -2.055434 4 H s 46 -1.653961 2 O pz 82 -1.513637 5 H s 16 1.210647 1 C py 61 -0.985826 3 H s 45 -0.892020 2 O py 71 0.567747 4 H s 42 0.537460 2 O pz Vector 22 Occ=0.000000D+00 E= 2.525279D-01 MO Center= -4.5D-01, 2.4D-03, -1.2D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.711365 1 C s 43 3.987010 2 O s 61 -2.705084 3 H s 71 -2.707353 4 H s 81 -2.700895 5 H s 15 -2.233044 1 C px 44 -1.663515 2 O px 39 -1.389414 2 O s 11 -1.381884 1 C px 82 -1.150619 5 H s Vector 23 Occ=0.000000D+00 E= 2.591018D-01 MO Center= -1.1D-01, 1.0D-03, -2.9D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.263345 1 C s 43 -4.588724 2 O s 10 4.327000 1 C s 39 2.741654 2 O s 61 -2.694156 3 H s 71 -2.694186 4 H s 81 -2.692929 5 H s 11 -1.711497 1 C px 62 -1.683204 3 H s 72 -1.686828 4 H s Vector 24 Occ=0.000000D+00 E= 3.701490D-01 MO Center= -2.0D-01, 1.2D-04, -1.3D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.275461 1 C s 43 -9.301960 2 O s 10 9.193486 1 C s 11 3.282823 1 C px 44 2.637320 2 O px 62 -2.264557 3 H s 72 -2.265275 4 H s 82 -2.263515 5 H s 61 -1.731451 3 H s 71 -1.732116 4 H s Vector 25 Occ=0.000000D+00 E= 4.454692D-01 MO Center= -7.1D-01, -1.2D-01, 3.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.045190 4 H s 16 -1.781337 1 C py 61 -1.405707 3 H s 70 -1.203800 4 H s 72 1.014332 4 H s 60 0.827063 3 H s 62 -0.699138 3 H s 12 0.664609 1 C py 81 -0.642449 5 H s 17 -0.606169 1 C pz Vector 26 Occ=0.000000D+00 E= 4.455778D-01 MO Center= -7.1D-01, 1.2D-01, -3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.994421 5 H s 17 -1.780690 1 C pz 61 -1.550999 3 H s 80 -1.172907 5 H s 82 0.990186 5 H s 60 0.913014 3 H s 62 -0.768702 3 H s 13 0.663900 1 C pz 16 0.605929 1 C py 46 0.478994 2 O pz Vector 27 Occ=0.000000D+00 E= 5.491102D-01 MO Center= -8.4D-01, -5.9D-03, 2.6D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.077831 1 C s 6 -6.253984 1 C s 43 -4.144319 2 O s 14 3.839648 1 C s 24 -3.507683 1 C dxx 61 -3.394877 3 H s 81 -3.403951 5 H s 71 -3.385812 4 H s 27 -3.206705 1 C dyy 29 -3.204383 1 C dzz Vector 28 Occ=0.000000D+00 E= 5.719425D-01 MO Center= -9.7D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.876186 4 H s 12 2.747475 1 C py 71 -2.326447 4 H s 62 -1.683459 3 H s 16 -1.558683 1 C py 61 1.344573 3 H s 82 -1.196089 5 H s 25 -1.045861 1 C dxy 81 0.951567 5 H s 70 -0.760390 4 H s Vector 29 Occ=0.000000D+00 E= 5.720520D-01 MO Center= -9.7D-01, -1.6D-01, 9.3D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.749987 1 C pz 82 2.632891 5 H s 62 -2.351035 3 H s 81 -2.111964 5 H s 61 1.900088 3 H s 17 -1.558915 1 C pz 26 -1.046180 1 C dxz 80 -0.698685 5 H s 28 -0.621126 1 C dyz 60 0.623218 3 H s Vector 30 Occ=0.000000D+00 E= 6.224125D-01 MO Center= -4.5D-01, -4.4D-03, 9.7D-04, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.296367 1 C s 14 5.906230 1 C s 43 -4.645272 2 O s 11 4.620360 1 C px 39 -3.313232 2 O s 6 -2.355677 1 C s 44 2.264131 2 O px 27 -1.505555 1 C dyy 29 -1.498244 1 C dzz 72 -1.159537 4 H s Vector 31 Occ=0.000000D+00 E= 6.248409D-01 MO Center= -4.9D-01, 2.9D-01, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.122865 1 C py 71 -1.783526 4 H s 70 -1.198954 4 H s 72 1.195288 4 H s 81 0.967542 5 H s 61 0.783408 3 H s 80 0.676899 5 H s 82 -0.679725 5 H s 77 0.629455 4 H py 60 0.551862 3 H s Vector 32 Occ=0.000000D+00 E= 6.248950D-01 MO Center= -4.9D-01, -2.9D-01, -7.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.120472 1 C pz 61 1.591576 3 H s 81 -1.477421 5 H s 60 1.079142 3 H s 62 -1.076805 3 H s 80 -1.012399 5 H s 82 1.011494 5 H s 28 -0.845794 1 C dyz 46 -0.530231 2 O pz 87 -0.524366 5 H py Vector 33 Occ=0.000000D+00 E= 6.669285D-01 MO Center= -6.2D-01, 1.3D-03, -4.8D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.284220 1 C s 14 -6.304934 1 C s 6 -3.361156 1 C s 43 -2.866476 2 O s 11 2.041212 1 C px 27 -1.968346 1 C dyy 29 -1.969328 1 C dzz 61 1.900874 3 H s 71 1.898681 4 H s 81 1.902352 5 H s Vector 34 Occ=0.000000D+00 E= 8.903589D-01 MO Center= -1.0D+00, -5.4D-04, -2.6D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.755403 4 H pz 67 0.699209 3 H py 87 -0.611373 5 H py 88 -0.454985 5 H pz 68 -0.301816 3 H pz 77 -0.088108 4 H py 75 -0.038047 4 H pz 64 -0.035215 3 H py 84 0.030810 5 H py Vector 35 Occ=0.000000D+00 E= 9.818080D-01 MO Center= -4.5D-01, -5.7D-02, 2.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.380205 1 C dxy 70 1.251497 4 H s 27 -1.055478 1 C dyy 29 1.055181 1 C dzz 60 -0.928121 3 H s 71 -0.667818 4 H s 26 0.565819 1 C dxz 41 -0.553795 2 O py 61 0.496495 3 H s 87 -0.493660 5 H py Vector 36 Occ=0.000000D+00 E= 9.821179D-01 MO Center= -4.5D-01, 5.7D-02, -2.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.109581 1 C dyz 26 1.381377 1 C dxz 80 1.258798 5 H s 60 -0.908445 3 H s 81 -0.672967 5 H s 78 -0.614693 4 H pz 25 -0.566485 1 C dxy 42 -0.554755 2 O pz 61 0.485425 3 H s 67 0.428691 3 H py Vector 37 Occ=0.000000D+00 E= 1.019243D+00 MO Center= 7.2D-01, -1.7D-04, 8.4D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.964565 1 C s 14 5.273949 1 C s 43 -5.046679 2 O s 40 4.042023 2 O px 39 -3.782282 2 O s 11 3.572260 1 C px 24 1.456304 1 C dxx 61 -1.096558 3 H s 71 -1.096776 4 H s 81 -1.096652 5 H s Vector 38 Occ=0.000000D+00 E= 1.054150D+00 MO Center= -5.4D-01, -1.1D-02, -1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.897684 1 C pz 60 1.427939 3 H s 12 1.202200 1 C py 70 -0.908864 4 H s 66 0.741908 3 H px 28 -0.667262 1 C dyz 78 -0.520988 4 H pz 80 -0.517034 5 H s 46 -0.510006 2 O pz 76 -0.473616 4 H px Vector 39 Occ=0.000000D+00 E= 1.054172D+00 MO Center= -5.5D-01, 1.3D-02, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.897493 1 C py 80 1.348581 5 H s 13 -1.201979 1 C pz 70 -1.121660 4 H s 28 0.862691 1 C dyz 86 0.702019 5 H px 76 -0.584078 4 H px 67 -0.557677 3 H py 45 -0.509700 2 O py 25 -0.464511 1 C dxy Vector 40 Occ=0.000000D+00 E= 1.073014D+00 MO Center= 4.8D-01, -1.4D-03, 2.2D-04, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.265838 2 O s 43 -5.652084 2 O s 14 5.201600 1 C s 35 -2.826096 2 O s 53 -1.383392 2 O dxx 56 -1.335687 2 O dyy 58 -1.335689 2 O dzz 40 -1.299794 2 O px 6 -1.100166 1 C s 44 1.018944 2 O px Vector 41 Occ=0.000000D+00 E= 1.150670D+00 MO Center= 5.4D-01, -1.6D-02, -2.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.000983 2 O py 25 -1.379482 1 C dxy 16 1.290730 1 C py 72 -1.273670 4 H s 45 -1.207528 2 O py 12 -0.891544 1 C py 37 -0.653411 2 O py 27 -0.647345 1 C dyy 29 0.647468 1 C dzz 82 0.642400 5 H s Vector 42 Occ=0.000000D+00 E= 1.150707D+00 MO Center= 5.4D-01, 1.6D-02, 2.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.000834 2 O pz 26 -1.378112 1 C dxz 17 1.290885 1 C pz 28 1.295266 1 C dyz 46 -1.207446 2 O pz 62 1.106340 3 H s 82 -1.099476 5 H s 13 -0.891826 1 C pz 38 -0.653545 2 O pz 66 -0.503048 3 H px Vector 43 Occ=0.000000D+00 E= 1.221114D+00 MO Center= -1.0D+00, 1.9D-04, -3.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -5.288311 2 O s 11 5.085263 1 C px 10 2.387836 1 C s 43 -1.743354 2 O s 14 1.579638 1 C s 66 -1.192716 3 H px 76 -1.192642 4 H px 86 -1.191698 5 H px 35 1.096409 2 O s 40 1.064705 2 O px Vector 44 Occ=0.000000D+00 E= 1.297607D+00 MO Center= -5.7D-01, 6.2D-02, 3.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.869996 1 C dxy 12 -1.087960 1 C py 67 1.022162 3 H py 87 0.873032 5 H py 71 -0.712131 4 H s 76 -0.715184 4 H px 27 0.658654 1 C dyy 29 -0.646495 1 C dzz 28 0.593223 1 C dyz 77 0.541998 4 H py Vector 45 Occ=0.000000D+00 E= 1.297675D+00 MO Center= -5.7D-01, -6.2D-02, -3.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.869053 1 C dxz 28 -1.306981 1 C dyz 13 -1.086606 1 C pz 78 1.083016 4 H pz 88 0.752120 5 H pz 61 0.687468 3 H s 66 0.689258 3 H px 68 0.602765 3 H pz 81 -0.549277 5 H s 86 -0.549111 5 H px Vector 46 Occ=0.000000D+00 E= 1.314151D+00 MO Center= -4.3D-01, 7.7D-04, -4.8D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.201754 1 C s 14 3.441598 1 C s 43 -3.249081 2 O s 11 2.624493 1 C px 27 -2.531576 1 C dyy 29 -2.533941 1 C dzz 6 -2.138193 1 C s 44 1.412289 2 O px 39 -1.330419 2 O s 60 1.009842 3 H s Vector 47 Occ=0.000000D+00 E= 1.452886D+00 MO Center= -6.8D-01, 2.2D-01, -8.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.038882 1 C py 70 -3.807362 4 H s 25 -3.289252 1 C dxy 71 -2.343449 4 H s 60 2.155367 3 H s 77 2.152809 4 H py 8 1.816877 1 C py 80 1.654514 5 H s 72 1.623637 4 H s 61 1.329350 3 H s Vector 48 Occ=0.000000D+00 E= 1.452949D+00 MO Center= -6.8D-01, -2.2D-01, 9.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.040062 1 C pz 80 -3.444863 5 H s 26 -3.290023 1 C dxz 60 3.152452 3 H s 81 -2.123196 5 H s 61 1.939920 3 H s 28 -1.869549 1 C dyz 9 1.816775 1 C pz 68 1.504144 3 H pz 82 1.467708 5 H s Vector 49 Occ=0.000000D+00 E= 1.498857D+00 MO Center= -1.1D+00, 1.2D-03, -1.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.274556 1 C s 14 3.047213 1 C s 6 2.448262 1 C s 61 -2.380492 3 H s 71 -2.382136 4 H s 81 -2.376374 5 H s 60 -2.163668 3 H s 70 -2.166442 4 H s 80 -2.157180 5 H s 11 -2.123758 1 C px Vector 50 Occ=0.000000D+00 E= 1.539686D+00 MO Center= -2.8D-01, 4.2D-04, -2.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.407984 1 C s 6 -8.526355 1 C s 24 -6.714686 1 C dxx 27 -6.398971 1 C dyy 29 -6.399574 1 C dzz 43 -4.098631 2 O s 60 2.396555 3 H s 70 2.394755 4 H s 80 2.398787 5 H s 39 2.057421 2 O s Vector 51 Occ=0.000000D+00 E= 1.753529D+00 MO Center= 4.9D-01, -6.0D-02, 2.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.639612 4 H s 60 -1.155080 3 H s 27 -1.141864 1 C dyy 29 1.142880 1 C dzz 12 -1.079813 1 C py 56 0.873477 2 O dyy 58 -0.873452 2 O dzz 72 -0.719638 4 H s 25 0.631948 1 C dxy 16 0.543791 1 C py Vector 52 Occ=0.000000D+00 E= 1.753835D+00 MO Center= 4.9D-01, 6.0D-02, -2.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.284289 1 C dyz 57 -1.746924 2 O dyz 80 1.613103 5 H s 60 -1.226129 3 H s 13 -1.079106 1 C pz 82 -0.707686 5 H s 26 0.631404 1 C dxz 17 0.543574 1 C pz 62 0.538098 3 H s 88 -0.487459 5 H pz Vector 53 Occ=0.000000D+00 E= 2.142082D+00 MO Center= 3.6D-01, -1.5D-02, -2.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.580731 1 C dxy 54 2.309857 2 O dxy 41 -1.290854 2 O py 70 1.219007 4 H s 77 -0.645697 4 H py 80 -0.648497 5 H s 60 -0.570284 3 H s 88 0.507956 5 H pz 68 -0.439175 3 H pz 76 -0.428010 4 H px Vector 54 Occ=0.000000D+00 E= 2.142113D+00 MO Center= 3.6D-01, 1.5D-02, 2.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.580952 1 C dxz 55 2.309854 2 O dxz 42 -1.290839 2 O pz 60 -1.078519 3 H s 80 1.033586 5 H s 87 0.523724 5 H py 78 0.448071 4 H pz 68 -0.445435 3 H pz 67 -0.423593 3 H py 46 0.385631 2 O pz Vector 55 Occ=0.000000D+00 E= 2.415449D+00 MO Center= 5.0D-01, -1.6D-05, 7.6D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.102020 2 O s 40 -3.166204 2 O px 10 -2.481578 1 C s 14 -2.276195 1 C s 11 -2.168739 1 C px 6 -1.689653 1 C s 24 -1.536126 1 C dxx 7 -1.477207 1 C px 56 -1.293148 2 O dyy 58 -1.293128 2 O dzz Vector 56 Occ=0.000000D+00 E= 2.654323D+00 MO Center= -9.0D-01, -2.5D-01, 2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.016275 5 H s 60 -1.664594 3 H s 70 -1.348325 4 H s 79 -1.328604 5 H s 13 -1.184570 1 C pz 12 0.774867 1 C py 88 -0.753366 5 H pz 59 0.733601 3 H s 9 -0.684649 1 C pz 17 0.602325 1 C pz Vector 57 Occ=0.000000D+00 E= 2.654356D+00 MO Center= -9.0D-01, 2.5D-01, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.701605 4 H s 60 2.520448 3 H s 69 1.190406 4 H s 12 1.184187 1 C py 59 -1.110284 3 H s 77 0.837923 4 H py 13 0.774774 1 C pz 68 0.727263 3 H pz 8 0.684505 1 C py 16 -0.602262 1 C py Vector 58 Occ=0.000000D+00 E= 2.985912D+00 MO Center= -8.0D-01, 2.8D-04, -1.1D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -3.815731 3 H s 70 -3.816446 4 H s 80 -3.815071 5 H s 6 3.785647 1 C s 39 -2.828451 2 O s 14 -2.761997 1 C s 24 2.674001 1 C dxx 40 1.992548 2 O px 10 1.866527 1 C s 27 1.697174 1 C dyy Vector 59 Occ=0.000000D+00 E= 3.059800D+00 MO Center= 4.7D-01, 1.3D-05, 1.0D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.387664 2 O s 43 -4.470393 2 O s 14 4.067473 1 C s 10 2.892940 1 C s 56 -2.254822 2 O dyy 58 -2.254811 2 O dzz 6 -2.154914 1 C s 53 -2.153723 2 O dxx 11 1.641599 1 C px 60 1.648055 3 H s Vector 60 Occ=0.000000D+00 E= 3.156460D+00 MO Center= -7.2D-01, -2.2D-03, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.112285 5 H s 22 -0.875977 1 C dyz 70 -0.871081 4 H s 28 0.864233 1 C dyz 19 0.758661 1 C dxy 25 -0.650687 1 C dxy 12 0.580144 1 C py 20 -0.537461 1 C dxz 81 -0.485799 5 H s 26 0.461029 1 C dxz Vector 61 Occ=0.000000D+00 E= 3.156477D+00 MO Center= -7.2D-01, 2.3D-03, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.145245 3 H s 70 -0.782769 4 H s 20 0.758704 1 C dxz 26 -0.650749 1 C dxz 22 0.606846 1 C dyz 28 -0.598866 1 C dyz 13 0.580135 1 C pz 19 0.537298 1 C dxy 61 -0.499760 3 H s 25 -0.460829 1 C dxy Vector 62 Occ=0.000000D+00 E= 3.379152D+00 MO Center= -6.0D-01, -1.4D-02, 3.7D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.266380 1 C dxy 25 -1.227054 1 C dxy 27 -0.859077 1 C dyy 29 0.859040 1 C dzz 70 0.859680 4 H s 8 -0.684392 1 C py 12 -0.672929 1 C py 21 0.576659 1 C dyy 23 -0.576676 1 C dzz 60 -0.570070 3 H s Vector 63 Occ=0.000000D+00 E= 3.379232D+00 MO Center= -6.0D-01, 1.4D-02, -3.7D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.718192 1 C dyz 20 1.266324 1 C dxz 26 -1.227180 1 C dxz 22 -1.153541 1 C dyz 80 0.824985 5 H s 9 -0.684137 1 C pz 13 -0.672581 1 C pz 60 -0.663140 3 H s 42 0.475709 2 O pz 19 -0.395295 1 C dxy Vector 64 Occ=0.000000D+00 E= 3.510700D+00 MO Center= -4.3D-01, 2.0D-06, -3.0D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.698233 2 O s 10 -3.173683 1 C s 11 -2.865316 1 C px 7 -2.556443 1 C px 6 2.191033 1 C s 27 1.925580 1 C dyy 29 1.925507 1 C dzz 60 -1.841465 3 H s 70 -1.841541 4 H s 80 -1.841092 5 H s Vector 65 Occ=0.000000D+00 E= 3.566300D+00 MO Center= -5.6D-01, -2.2D-02, -6.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.475585 3 H s 9 3.344478 1 C pz 80 -3.185502 5 H s 26 -2.582019 1 C dxz 13 2.499539 1 C pz 28 -1.914965 1 C dyz 5 -1.367670 1 C pz 68 1.150551 3 H pz 87 -0.957561 5 H py 66 0.905681 3 H px Vector 66 Occ=0.000000D+00 E= 3.566303D+00 MO Center= -5.6D-01, 2.2D-02, 6.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.845521 4 H s 8 -3.344437 1 C py 25 2.582034 1 C dxy 12 -2.499407 1 C py 80 -2.174602 5 H s 60 -1.671482 3 H s 77 -1.473540 4 H py 4 1.367653 1 C py 76 1.002054 4 H px 27 -0.957135 1 C dyy Vector 67 Occ=0.000000D+00 E= 3.684299D+00 MO Center= -2.5D-01, 4.3D-05, -2.5D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.189597 1 C px 40 1.227727 2 O px 53 -1.208428 2 O dxx 18 0.854147 1 C dxx 10 -0.835024 1 C s 60 0.804767 3 H s 70 0.805246 4 H s 80 0.804193 5 H s 3 -0.741451 1 C px 77 -0.701760 4 H py Vector 68 Occ=0.000000D+00 E= 3.853633D+00 MO Center= -1.0D+00, -5.6D-04, 2.8D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.728355 4 H pz 64 0.673557 3 H py 84 -0.588798 5 H py 78 -0.531824 4 H pz 67 -0.491734 3 H py 85 -0.438399 5 H pz 87 0.429826 5 H py 88 0.320358 5 H pz 65 -0.290833 3 H pz 68 0.212593 3 H pz Vector 69 Occ=0.000000D+00 E= 3.957164D+00 MO Center= -9.7D-01, -3.5D-01, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.846323 5 H px 26 0.721461 1 C dxz 20 -0.539049 1 C dxz 86 -0.540871 5 H px 63 -0.525347 3 H px 9 -0.492568 1 C pz 88 -0.470510 5 H pz 80 0.431589 5 H s 25 -0.395096 1 C dxy 85 0.360201 5 H pz Vector 70 Occ=0.000000D+00 E= 3.957216D+00 MO Center= -9.7D-01, 3.5D-01, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.791900 4 H px 25 0.721374 1 C dxy 63 -0.673759 3 H px 19 -0.539061 1 C dxy 77 -0.541505 4 H py 76 -0.506010 4 H px 8 -0.492379 1 C py 66 0.430555 3 H px 68 -0.420443 3 H pz 74 0.408533 4 H py Vector 71 Occ=0.000000D+00 E= 4.069344D+00 MO Center= -9.6D-01, -3.9D-01, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.768965 5 H py 87 -0.702829 5 H py 64 0.636870 3 H py 67 -0.622442 3 H py 12 0.579183 1 C py 85 0.547586 5 H pz 8 -0.511103 1 C py 88 -0.434382 5 H pz 27 -0.418002 1 C dyy 29 0.417851 1 C dzz Vector 72 Occ=0.000000D+00 E= 4.069490D+00 MO Center= -9.6D-01, 3.9D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.920999 4 H pz 28 0.835744 1 C dyz 78 -0.795525 4 H pz 22 -0.628207 1 C dyz 64 -0.624110 3 H py 13 0.579278 1 C pz 9 -0.510753 1 C pz 67 0.481088 3 H py 68 -0.437380 3 H pz 20 0.361014 1 C dxz Vector 73 Occ=0.000000D+00 E= 4.170500D+00 MO Center= -1.0D+00, 1.9D-04, -2.0D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.614112 2 O s 11 2.441335 1 C px 10 1.479954 1 C s 43 -1.121949 2 O s 66 -0.739034 3 H px 76 -0.739108 4 H px 86 -0.738880 5 H px 40 0.708096 2 O px 63 0.711189 3 H px 73 0.711235 4 H px Vector 74 Occ=0.000000D+00 E= 4.372327D+00 MO Center= -7.0D-01, -5.4D-05, 3.4D-05, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.162460 1 C s 10 1.981802 1 C s 39 -1.506243 2 O s 40 1.277781 2 O px 7 1.095729 1 C px 61 -1.027596 3 H s 71 -1.027598 4 H s 81 -1.027616 5 H s 74 -0.659069 4 H py 24 0.608485 1 C dxx Vector 75 Occ=0.000000D+00 E= 4.923546D+00 MO Center= -8.3D-01, -2.4D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.019432 1 C dyz 9 0.927298 1 C pz 20 -0.805271 1 C dxz 85 0.701470 5 H pz 81 0.697647 5 H s 8 -0.544197 1 C py 80 -0.542327 5 H s 84 -0.533875 5 H py 19 0.472590 1 C dxy 83 -0.465306 5 H px Vector 76 Occ=0.000000D+00 E= 4.923598D+00 MO Center= -8.3D-01, 2.4D-01, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.927304 1 C py 74 0.810332 4 H py 19 -0.805251 1 C dxy 65 0.676990 3 H pz 71 0.642472 4 H s 61 -0.565987 3 H s 9 0.544184 1 C pz 21 0.509707 1 C dyy 23 -0.509716 1 C dzz 70 -0.499403 4 H s Vector 77 Occ=0.000000D+00 E= 5.153965D+00 MO Center= 7.6D-01, 6.1D-04, -1.7D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.098365 2 O py 38 -1.099492 2 O pz 33 -0.897256 2 O py 34 0.898176 2 O pz 41 -0.720527 2 O py 42 0.721265 2 O pz 82 -0.503918 5 H s 16 -0.368473 1 C py 17 0.368860 1 C pz 45 0.339560 2 O py Vector 78 Occ=0.000000D+00 E= 5.153967D+00 MO Center= 7.6D-01, -6.0D-04, 1.7D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.099488 2 O py 38 1.098363 2 O pz 33 -0.898173 2 O py 34 -0.897253 2 O pz 41 -0.721262 2 O py 42 -0.720525 2 O pz 62 -0.473198 3 H s 72 0.399582 4 H s 16 -0.368844 1 C py 17 -0.368477 1 C pz Vector 79 Occ=0.000000D+00 E= 5.970469D+00 MO Center= 3.7D-01, 4.1D-06, -6.7D-07, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.868016 1 C px 36 1.813969 2 O px 32 -1.194691 2 O px 53 -1.027234 2 O dxx 6 1.003591 1 C s 10 -0.961918 1 C s 24 0.911437 1 C dxx 39 -0.840068 2 O s 11 0.617524 1 C px 18 0.607033 1 C dxx Vector 80 Occ=0.000000D+00 E= 6.923458D+00 MO Center= 7.9D-01, 1.1D-04, -3.5D-05, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.977422 2 O dyy 52 -0.977423 2 O dzz 56 -0.501297 2 O dyy 58 0.501298 2 O dzz 70 -0.427433 4 H s 60 0.301884 3 H s 27 0.292728 1 C dyy 29 -0.292738 1 C dzz 25 -0.231460 1 C dxy 8 0.221930 1 C py Vector 81 Occ=0.000000D+00 E= 6.923551D+00 MO Center= 7.9D-01, -1.0D-04, 4.0D-05, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.954840 2 O dyz 57 -1.002645 2 O dyz 28 0.585498 1 C dyz 80 0.421080 5 H s 60 -0.319278 3 H s 26 0.231482 1 C dxz 9 -0.221930 1 C pz 13 -0.207159 1 C pz 49 -0.167868 2 O dxz 82 -0.125335 5 H s Vector 82 Occ=0.000000D+00 E= 7.161485D+00 MO Center= 7.8D-01, -9.7D-05, -1.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.678251 2 O dxy 54 -1.172233 2 O dxy 49 -1.103111 2 O dxz 55 0.770508 2 O dxz 25 -0.695824 1 C dxy 26 0.457364 1 C dxz 41 0.393827 2 O py 42 -0.258864 2 O pz 12 -0.253358 1 C py 28 -0.226406 1 C dyz Vector 83 Occ=0.000000D+00 E= 7.161487D+00 MO Center= 7.8D-01, 1.0D-04, 1.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.678248 2 O dxz 55 -1.172234 2 O dxz 48 1.103113 2 O dxy 54 -0.770508 2 O dxy 26 -0.695833 1 C dxz 25 -0.457369 1 C dxy 42 0.393829 2 O pz 41 0.258862 2 O py 13 -0.253363 1 C pz 62 0.184014 3 H s Vector 84 Occ=0.000000D+00 E= 7.384154D+00 MO Center= 8.1D-01, 1.8D-06, 2.6D-06, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.865831 2 O s 40 -1.631210 2 O px 24 -1.545002 1 C dxx 6 -1.388163 1 C s 47 -1.210001 2 O dxx 27 -0.979197 1 C dyy 29 -0.979203 1 C dzz 53 0.964669 2 O dxx 10 0.951128 1 C s 7 -0.766561 1 C px Vector 85 Occ=0.000000D+00 E= 8.853201D+00 MO Center= -5.3D-01, -1.3D-06, -2.6D-06, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.227925 1 C s 6 6.073627 1 C s 18 -3.190353 1 C dxx 21 -3.197225 1 C dyy 23 -3.197224 1 C dzz 27 -2.853469 1 C dyy 29 -2.853468 1 C dzz 24 -2.784087 1 C dxx 2 -1.820565 1 C s 43 -1.245049 2 O s Vector 86 Occ=0.000000D+00 E= 1.769601D+01 MO Center= 7.9D-01, 1.6D-06, 2.6D-06, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.913904 2 O s 39 5.392634 2 O s 47 -3.297201 2 O dxx 50 -3.303478 2 O dyy 52 -3.303478 2 O dzz 53 -2.561505 2 O dxx 56 -2.560561 2 O dyy 58 -2.560561 2 O dzz 43 -2.013539 2 O s 31 -1.990864 2 O s Vector 87 Occ=0.000000D+00 E= 3.525079D+01 MO Center= -5.4D-01, -1.2D-06, -2.6D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.954792 1 C s 6 5.118145 1 C s 2 -4.514301 1 C s 27 -3.165916 1 C dyy 29 -3.165918 1 C dzz 24 -2.996447 1 C dxx 21 -2.770083 1 C dyy 23 -2.770083 1 C dzz 18 -2.707925 1 C dxx 1 2.541799 1 C s Vector 88 Occ=0.000000D+00 E= 6.644890D+01 MO Center= 8.0D-01, 1.6D-06, 2.6D-06, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.360796 2 O s 39 5.107691 2 O s 31 -4.263982 2 O s 30 2.697376 2 O s 47 -2.260379 2 O dxx 50 -2.270236 2 O dyy 52 -2.270236 2 O dzz 53 -2.266812 2 O dxx 56 -2.219745 2 O dyy 58 -2.219745 2 O dzz Final MO vectors ---------------- global array: alpha evecs[1:88,1:88], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00002 0.56522 -0.05874 -0.08934 0.00004 -0.00003 2 -0.00008 0.45541 -0.08586 -0.13518 0.00005 -0.00004 3 0.00018 0.00032 0.06672 -0.07942 -0.00005 0.00005 4 0.00000 -0.00000 -0.00000 -0.00004 -0.08305 0.16683 5 0.00000 0.00000 0.00000 0.00002 0.16683 0.08305 6 -0.00029 0.02224 0.19588 0.38522 -0.00032 0.00034 7 0.00065 0.00089 0.09092 -0.10854 -0.00009 0.00008 8 0.00000 0.00000 -0.00002 -0.00006 -0.12216 0.24546 9 -0.00000 -0.00000 0.00001 0.00003 0.24537 0.12217 10 0.00204 0.05897 0.07319 0.15977 0.00096 -0.00105 11 -0.00013 0.00163 0.01680 -0.04317 0.00003 0.00001 12 0.00000 0.00000 -0.00007 -0.00017 -0.06931 0.13940 13 -0.00000 0.00000 0.00002 0.00005 0.13914 0.06938 14 0.00809 0.00173 0.00027 0.00520 0.00096 -0.00101 15 0.00112 0.00026 0.00013 0.00079 -0.00006 0.00009 16 0.00000 -0.00000 0.00001 -0.00001 -0.01062 0.02111 17 0.00000 0.00000 -0.00000 0.00000 0.02105 0.01065 18 0.00026 -0.00905 0.02071 0.00058 -0.00001 0.00001 19 0.00000 0.00000 -0.00000 -0.00000 0.00131 -0.00261 20 0.00000 0.00000 0.00000 -0.00000 -0.00262 -0.00130 21 -0.00011 -0.00970 -0.00170 0.01043 -0.00085 0.00745 22 -0.00000 -0.00000 -0.00000 -0.00001 -0.01490 -0.00169 23 -0.00011 -0.00970 -0.00170 0.01043 0.00084 -0.00744 24 0.00025 -0.01629 0.00089 0.01602 -0.00016 0.00019 25 -0.00000 -0.00000 0.00003 0.00012 -0.00030 0.00039 26 0.00000 0.00000 -0.00001 -0.00003 0.00058 0.00029 27 -0.00053 -0.01724 -0.01590 0.02513 -0.00076 0.00578 28 0.00000 0.00000 -0.00000 0.00003 -0.01143 -0.00136 29 -0.00053 -0.01724 -0.01589 0.02512 0.00063 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-0.02792 -0.01774 74 -0.00791 0.00712 0.06267 0.00255 75 -0.00092 0.00083 0.00732 0.00030 76 -0.01352 0.02099 -0.01983 0.01667 77 -0.01489 0.02594 0.01671 0.02364 78 -0.00174 0.00303 0.00195 0.00276 79 -0.08554 -0.00723 -0.04933 -0.00266 80 0.26828 0.02600 0.12855 0.03540 81 -0.63867 -0.14750 -0.73441 -0.16466 82 0.02183 -0.18538 0.06411 -0.20148 83 0.00813 -0.02411 -0.02792 -0.01774 84 0.00476 -0.00428 -0.03767 -0.00154 85 -0.00639 0.00575 0.05061 0.00206 86 -0.01353 0.02099 -0.01983 0.01667 87 0.00895 -0.01559 -0.01005 -0.01421 88 -0.01202 0.02095 0.01350 0.01909 center of mass -------------- x = 0.18706924 y = 0.00000026 z = 0.00000038 moments of inertia (a.u.) ------------------ 11.309769610464 -0.000117618064 -0.000183436614 -0.000117618064 64.025698693148 -0.000006725487 -0.000183436614 -0.000006725487 64.025692171382 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000 1 1 0 0 -1.545548 -0.772774 -0.772774 0.000000 1 0 1 0 0.001073 0.000537 0.000537 0.000000 1 0 0 1 -0.000684 -0.000342 -0.000342 0.000000 2 2 0 0 -15.564066 -25.484310 -25.484310 35.404554 2 1 1 0 -0.001827 -0.000947 -0.000947 0.000067 2 1 0 1 0.001184 0.000542 0.000542 0.000099 2 0 2 0 -12.259655 -8.935315 -8.935315 5.610976 2 0 1 1 0.000849 0.000421 0.000421 0.000007 2 0 0 2 -12.260166 -8.935574 -8.935574 5.610982 Task times cpu: 17.2s wall: 17.2s 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-pbe0-C1H3O1-93738.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.38953238577966987 Task times cpu: 1.6s wall: 1.6s 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-pbe0-C1H3O1-93738.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.11523444858350668 Task times cpu: 1.5s wall: 1.6s 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: 338 338 2.13e+04 2166 8392 0 0 5508 number of processes/call 1.22e+00 1.29e+00 1.06e+00 0.00e+00 0.00e+00 bytes total: 6.12e+07 8.24e+06 3.01e+07 0.00e+00 0.00e+00 4.41e+04 bytes remote: 1.33e+07 1.79e+06 5.93e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1012448 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 51 current total bytes 0 0 maximum total bytes 80136 29317992 maximum total K-bytes 81 29318 maximum total M-bytes 1 30 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, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 20.3s wall: 20.4s # MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME