argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-10-17-55-141380.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 141380 ######################## # # NWChemJobId: 61d888ff19ca2256ffb90796 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Jan 7 10:39:54 2022 # - adding tag homolumoresubmitjob:58963:homolumoresubmitjob osmiles:CO[C][O]:osmiles to input deck. # # - pubchem_synonyms = ['Methoxymethanol', 'Methanol, methoxy-', '4461-52-3', 'Methanol, 1-methoxy-', 'UNII-9T7K15960E', '9T7K15960E', 'EINECS 224-722-2', 'MeOCH2OH', 'DTXSID4027571', 'CHEBI:46791', 'ZINC64624515', 'AKOS006279796', 'Q27120701'] # # - queue_number = 141380 # - mformula = C2H3O2 # - name = /srv/arrows/Projects/Work/homolumo-58963.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients} # - smiles = CO[C][O] # - csmiles = CO[C][O] # - InChI = InChI=1S/C2H3O2/c1-4-2-3/h1H3 # - InChIKey = RZWIXMSKICMDRK-UHFFFAOYSA-N # - pubchem_cid = 62540 # - pubchem_smiles = COCO # - pubchem_iupac = methoxymethanol # - pubchem_synonym0 = Methoxymethanol # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = 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 # # # # # # | # | # H | # | # | # __ | # \__ | # \__ | # \__ | # \__ | # O \_________________ H # / # / # / # / # \ | # \ / # \ / # \ / # \ / # | / # \ # \ # \ # \.._______________ O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:58963:homolumoresubmitjob osmiles:CO[C][O]:osmiles echo start dft-b3lyp-141380 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz C -1.630793 -0.288017 0.324903 O -0.063305 -0.404147 0.456042 C 0.765600 0.172570 -0.194690 O 1.598039 0.679933 -0.767151 H -1.949669 -0.973487 1.098029 H -1.850820 -0.618377 -0.682611 H -1.850920 0.751798 0.532174 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 b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 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-b3lyp-141380.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 15 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-141380.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 16 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 141380 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = arrow14 program = /home/bylaska/bin/nwchem date = Mon Jan 10 17:55:06 2022 compiled = Wed_Sep_01_21:46:15_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2849-g9a2f8ae ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-10-17-55-141380.nw prefix = dft-b3lyp-141380. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-141380.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=b3lyp formula=C2H3O2 charge=1 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 -1.67709316 -0.30974410 0.34941919 2 O 8.0000 -0.10960516 -0.42587410 0.48055819 3 C 6.0000 0.71929984 0.15084290 -0.17017381 4 O 8.0000 1.55173884 0.65820590 -0.74263481 5 H 1.0000 -1.99596916 -0.99521410 1.12254519 6 H 1.0000 -1.89712016 -0.64010410 -0.65809481 7 H 1.0000 -1.89722016 0.73007090 0.55669019 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 111.2881512241 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 7 geometry C -1.67709316 -0.30974410 0.34941919 O -0.10960516 -0.42587410 0.48055819 C 0.71929984 0.15084290 -0.17017381 O 1.55173884 0.65820590 -0.74263481 H -1.99596916 -0.99521410 1.12254519 H -1.89712016 -0.64010410 -0.65809481 H -1.89722016 0.73007090 0.55669019 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 3 C | 2 O | 2.27014 | 1.20131 4 O | 3 C | 2.13638 | 1.13052 5 H | 1 C | 2.04342 | 1.08133 6 H | 1 C | 2.04635 | 1.08288 7 H | 1 C | 2.04635 | 1.08288 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 H | 1 C | 6 H | 114.32 5 H | 1 C | 7 H | 114.32 6 H | 1 C | 7 H | 115.45 2 O | 3 C | 4 O | 176.21 ------------------------------------------------------------------------------ number of included internuclear angles: 4 ============================================================================== library name resolved from: .nwchemrc library file name is: 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=b3lyp formula=C2H3O2 charge=1 mult=1 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 6.000 2.096 4 8.000 1.576 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.16924653 -0.58533147 0.66030653 2.096 2 -0.20712372 -0.80478535 0.90812331 1.576 3 1.35927960 0.28505175 -0.32158186 2.096 4 2.93236121 1.24382880 -1.40337629 1.576 5 -3.77183480 -1.88068194 2.12130283 1.172 6 -3.58503727 -1.20962135 -1.24361886 1.172 7 -3.58522624 1.37963396 1.05199193 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 95, 0 ) 0 2 ( 31, 0 ) 0 3 ( 82, 0 ) 0 4 ( 61, 0 ) 0 5 ( 31, 0 ) 0 6 ( 29, 0 ) 0 7 ( 30, 0 ) 0 number of -cosmo- surface points = 359 molecular surface = 93.056 angstrom**2 molecular volume = 59.773 angstrom**3 G(cav/disp) = 1.325 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 7 No. of electrons : 30 Alpha electrons : 15 Beta electrons : 15 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: 146 number of shells: 62 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 13.0 434 O 0.60 49 14.0 434 H 0.35 45 13.0 434 Grid pruning is: on Number of quadrature shells: 331 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: -226.39326167 Renormalizing density from 31.00 to 30 Non-variational initial energy ------------------------------ Total energy = -223.213860 1-e energy = -511.517995 2-e energy = 177.015983 HOMO = -0.767489 LUMO = -0.343357 Time after variat. SCF: 3.7 Time prior to 1st pass: 3.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253742 Stack Space remaining (MW): 62.26 62258244 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -228.0377049877 -3.39D+02 9.02D-03 2.06D+00 5.3 d= 0,ls=0.0,diis 2 -227.6003188288 4.37D-01 6.57D-03 6.89D+00 7.0 d= 0,ls=0.0,diis 3 -228.1785090688 -5.78D-01 1.95D-03 2.96D-01 8.7 d= 0,ls=0.0,diis 4 -228.1886248677 -1.01D-02 8.68D-04 1.99D-01 10.3 d= 0,ls=0.0,diis 5 -228.2057582593 -1.71D-02 5.05D-05 1.12D-04 12.1 Resetting Diis d= 0,ls=0.0,diis 6 -228.2057666893 -8.43D-06 1.77D-05 2.61D-05 13.9 d= 0,ls=0.0,diis 7 -228.2057695983 -2.91D-06 7.77D-06 1.54D-06 15.8 d= 0,ls=0.0,diis 8 -228.2057695005 9.79D-08 4.37D-06 2.60D-06 17.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252270 Stack Space remaining (MW): 62.26 62258244 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -228.3094855862 -1.04D-01 8.81D-04 3.65D-03 19.7 d= 0,ls=0.0,diis 2 -228.3094215180 6.41D-05 2.26D-04 1.03D-02 21.8 d= 0,ls=0.0,diis 3 -228.3103425071 -9.21D-04 7.10D-05 2.11D-04 23.9 d= 0,ls=0.0,diis 4 -228.3103570073 -1.45D-05 2.69D-05 5.06D-05 26.0 d= 0,ls=0.0,diis 5 -228.3103587247 -1.72D-06 9.61D-06 1.85D-05 28.1 d= 0,ls=0.0,diis 6 -228.3103594772 -7.53D-07 1.93D-06 4.82D-07 30.2 Total DFT energy = -228.310359477222 One electron energy = -516.210766800866 Coulomb energy = 211.455582504420 Exchange-Corr. energy = -28.793918550432 Nuclear repulsion energy = 111.288151224121 COSMO energy = -6.049407854466 Numeric. integr. density = 29.999999118176 Total iterative time = 26.5s COSMO solvation results ----------------------- gas phase energy = -228.205769500469 sol phase energy = -228.310359477222 (electrostatic) solvation energy = 0.104589976754 ( 65.63 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.932411D+01 MO Center= -1.1D-01, -4.3D-01, 4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552712 2 O s 31 0.463224 2 O s 39 0.038218 2 O s Vector 2 Occ=2.000000D+00 E=-1.930083D+01 MO Center= 1.6D+00, 6.6D-01, -7.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.552644 4 O s 89 0.463384 4 O s 97 0.042423 4 O s Vector 3 Occ=2.000000D+00 E=-1.045928D+01 MO Center= 7.2D-01, 1.5D-01, -1.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565028 3 C s 60 0.453179 3 C s 68 0.094668 3 C s 64 0.030742 3 C s Vector 4 Occ=2.000000D+00 E=-1.030205D+01 MO Center= -1.7D+00, -3.1D-01, 3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565192 1 C s 2 0.453480 1 C s 10 0.060427 1 C s 6 0.031715 1 C s Vector 5 Occ=2.000000D+00 E=-1.260519D+00 MO Center= 5.8D-01, 6.4D-02, -7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.373848 2 O s 64 0.313520 3 C s 93 0.302738 4 O s 68 0.161242 3 C s 39 0.155633 2 O s 31 -0.125270 2 O s 97 0.125356 4 O s 60 -0.121777 3 C s 89 -0.104744 4 O s 59 -0.084009 3 C s Vector 6 Occ=2.000000D+00 E=-1.225160D+00 MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.386930 4 O s 35 0.356700 2 O s 97 -0.247322 4 O s 39 0.221372 2 O s 89 0.131881 4 O s 31 -0.118417 2 O s 61 -0.117807 3 C px 65 -0.112359 3 C px 88 0.085583 4 O s 63 0.083826 3 C pz Vector 7 Occ=2.000000D+00 E=-8.260392D-01 MO Center= -9.4D-01, -3.4D-01, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.381638 1 C s 36 -0.226785 2 O px 64 -0.221119 3 C s 32 -0.154171 2 O px 2 -0.135257 1 C s 10 0.130963 1 C s 40 -0.120295 2 O px 39 0.095481 2 O s 97 0.093420 4 O s 1 -0.090087 1 C s Vector 8 Occ=2.000000D+00 E=-6.537783D-01 MO Center= -5.7D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.330884 3 C s 39 -0.270281 2 O s 6 0.263699 1 C s 35 -0.262564 2 O s 97 -0.214404 4 O s 93 -0.167041 4 O s 38 -0.137611 2 O pz 37 0.122133 2 O py 36 0.117348 2 O px 10 0.108491 1 C s Vector 9 Occ=2.000000D+00 E=-6.113419D-01 MO Center= 1.3D+00, 5.6D-01, -6.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.311064 4 O s 93 0.296373 4 O s 94 0.227496 4 O px 64 -0.172873 3 C s 96 -0.172326 4 O pz 90 0.166811 4 O px 95 0.152329 4 O py 65 -0.148194 3 C px 98 0.129895 4 O px 92 -0.125440 4 O pz Vector 10 Occ=2.000000D+00 E=-6.065225D-01 MO Center= 4.5D-01, 3.4D-02, -4.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.203366 2 O py 66 0.186886 3 C py 38 0.177283 2 O pz 67 0.162939 3 C pz 95 0.162244 4 O py 41 0.159083 2 O py 96 0.140908 4 O pz 42 0.138804 2 O pz 33 0.136825 2 O py 62 0.132705 3 C py Vector 11 Occ=2.000000D+00 E=-6.052462D-01 MO Center= 2.0D-01, -3.4D-02, 4.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.181131 2 O px 65 0.164775 3 C px 94 0.146378 4 O px 6 0.136995 1 C s 40 0.137339 2 O px 38 0.133624 2 O pz 67 0.129017 3 C pz 32 0.119059 2 O px 37 -0.113845 2 O py 61 0.114063 3 C px Vector 12 Occ=2.000000D+00 E=-5.067361D-01 MO Center= -4.6D-01, 6.5D-02, -7.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.187111 4 O py 8 0.175946 1 C py 96 -0.164468 4 O pz 9 0.154623 1 C pz 128 -0.144575 6 H s 138 0.145273 7 H s 99 -0.137927 4 O py 91 -0.127208 4 O py 4 0.125596 1 C py 100 -0.121129 4 O pz Vector 13 Occ=2.000000D+00 E=-5.002125D-01 MO Center= -1.7D-01, -5.7D-02, 6.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.181890 4 O px 118 -0.166654 5 H s 96 0.158080 4 O pz 9 -0.141041 1 C pz 95 -0.138413 4 O py 36 -0.134064 2 O px 98 0.133237 4 O px 8 0.123433 1 C py 90 0.123570 4 O px 117 -0.121754 5 H s Vector 14 Occ=2.000000D+00 E=-4.556464D-01 MO Center= -8.4D-01, -2.7D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.187327 5 H s 9 0.179888 1 C pz 8 -0.159836 1 C py 38 -0.159460 2 O pz 37 0.142311 2 O py 5 0.131988 1 C pz 94 0.131256 4 O px 39 -0.127149 2 O s 117 0.126426 5 H s 42 -0.117905 2 O pz Vector 15 Occ=2.000000D+00 E=-4.367931D-01 MO Center= -4.0D-01, -4.9D-02, 5.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.218946 2 O py 38 0.194688 2 O pz 41 0.176446 2 O py 95 -0.170149 4 O py 42 0.156815 2 O pz 96 -0.151140 4 O pz 8 -0.147750 1 C py 33 0.148185 2 O py 128 0.144916 6 H s 138 -0.144618 7 H s Vector 16 Occ=0.000000D+00 E=-1.025936D-01 MO Center= 3.4D-02, 1.7D-02, -1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.325043 3 C px 11 0.309460 1 C px 39 -0.265048 2 O s 7 0.260147 1 C px 10 0.235964 1 C s 65 0.226641 3 C px 71 0.220512 3 C pz 67 0.212261 3 C pz 70 -0.195749 3 C py 66 -0.188327 3 C py Vector 17 Occ=0.000000D+00 E=-5.582247D-02 MO Center= 1.2D-01, 1.2D-01, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.667208 3 C s 72 0.583397 3 C s 39 -0.322770 2 O s 43 -0.300057 2 O s 101 -0.299538 4 O s 15 0.292801 1 C px 14 -0.254276 1 C s 120 0.247555 5 H s 11 0.244703 1 C px 35 -0.234869 2 O s Vector 18 Occ=0.000000D+00 E=-5.424836D-02 MO Center= 6.9D-01, 1.7D-01, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.459823 3 C py 71 0.413431 3 C pz 66 0.325385 3 C py 67 0.291167 3 C pz 99 -0.245131 4 O py 100 -0.217632 4 O pz 41 -0.214283 2 O py 62 0.203414 3 C py 95 -0.200399 4 O py 42 -0.194830 2 O pz Vector 19 Occ=0.000000D+00 E= 3.000376D-03 MO Center= -2.2D+00, -2.5D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.056588 1 C s 140 -1.359986 7 H s 130 -1.347822 6 H s 120 -1.127321 5 H s 43 -0.734940 2 O s 72 -0.607129 3 C s 10 0.400266 1 C s 101 0.372728 4 O s 15 0.346667 1 C px 44 0.326096 2 O px Vector 20 Occ=0.000000D+00 E= 2.554586D-02 MO Center= -9.2D-02, -5.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.336220 5 H s 14 -1.909801 1 C s 101 1.535819 4 O s 72 -1.167203 3 C s 68 -1.001039 3 C s 73 -0.821433 3 C px 69 -0.425264 3 C px 17 -0.408231 1 C pz 75 0.402576 3 C pz 43 -0.378681 2 O s Vector 21 Occ=0.000000D+00 E= 3.596981D-02 MO Center= -5.7D-01, -1.5D-01, 5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.407365 5 H s 140 -2.218054 7 H s 14 1.571955 1 C s 130 -1.511960 6 H s 68 1.034719 3 C s 72 0.916597 3 C s 16 0.780365 1 C py 17 -0.714702 1 C pz 101 -0.627512 4 O s 43 -0.603151 2 O s Vector 22 Occ=0.000000D+00 E= 3.649440D-02 MO Center= -1.5D+00, 1.7D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.953976 6 H s 140 -2.460774 7 H s 17 0.666218 1 C pz 16 0.543972 1 C py 120 -0.312021 5 H s 139 0.231766 7 H s 75 -0.230064 3 C pz 14 -0.214829 1 C s 129 -0.184745 6 H s 74 -0.164006 3 C py Vector 23 Occ=0.000000D+00 E= 6.462043D-02 MO Center= 2.6D-02, -7.5D-02, 8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.043418 5 H s 101 -1.848888 4 O s 43 1.722875 2 O s 75 -1.401598 3 C pz 74 1.244570 3 C py 130 -1.197998 6 H s 140 -1.181833 7 H s 73 0.970406 3 C px 17 -0.924016 1 C pz 72 -0.844708 3 C s Vector 24 Occ=0.000000D+00 E= 7.577796D-02 MO Center= 6.3D-03, 1.5D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.017108 6 H s 140 -3.026814 7 H s 74 1.224376 3 C py 75 1.093387 3 C pz 16 0.963224 1 C py 17 0.848230 1 C pz 45 -0.302941 2 O py 46 -0.266195 2 O pz 139 -0.245891 7 H s 129 0.243486 6 H s Vector 25 Occ=0.000000D+00 E= 8.214447D-02 MO Center= -2.7D-01, 1.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.268586 4 O s 73 2.195089 3 C px 72 -2.122735 3 C s 15 2.063771 1 C px 120 -1.791963 5 H s 130 1.747732 6 H s 140 1.712325 7 H s 14 1.545177 1 C s 17 1.204525 1 C pz 16 -1.054577 1 C py Vector 26 Occ=0.000000D+00 E= 9.400956D-02 MO Center= -1.6D+00, -7.4D-01, 8.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.716564 6 H s 140 -3.700210 7 H s 16 2.898524 1 C py 17 2.566881 1 C pz 129 1.276746 6 H s 139 -1.271761 7 H s 74 -0.353707 3 C py 75 -0.315449 3 C pz 12 0.222963 1 C py 13 0.200866 1 C pz Vector 27 Occ=0.000000D+00 E= 9.629255D-02 MO Center= -5.0D-01, 1.9D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.742641 5 H s 72 -2.465923 3 C s 73 2.252270 3 C px 14 -2.082245 1 C s 17 -1.814886 1 C pz 43 1.756567 2 O s 16 1.579171 1 C py 119 0.855150 5 H s 44 -0.549048 2 O px 15 0.486485 1 C px Vector 28 Occ=0.000000D+00 E= 1.056346D-01 MO Center= -1.6D+00, 8.1D-03, -1.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.590603 2 O s 120 -2.774975 5 H s 17 2.252409 1 C pz 14 -2.181428 1 C s 16 -2.026202 1 C py 68 -1.955686 3 C s 15 -1.759136 1 C px 140 1.469904 7 H s 130 1.426632 6 H s 119 -0.950995 5 H s Vector 29 Occ=0.000000D+00 E= 1.213497D-01 MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.337737 1 C s 72 -4.529773 3 C s 140 -2.851047 7 H s 130 -2.818584 6 H s 73 2.335770 3 C px 120 -2.153074 5 H s 10 -1.751096 1 C s 15 1.350867 1 C px 68 -1.258740 3 C s 44 1.032205 2 O px Vector 30 Occ=0.000000D+00 E= 1.517889D-01 MO Center= -1.1D+00, -7.6D-01, 8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.249186 3 C s 120 -4.359888 5 H s 15 -3.407079 1 C px 68 3.207366 3 C s 43 -3.100691 2 O s 73 -2.836738 3 C px 101 -2.112938 4 O s 17 1.589648 1 C pz 14 -1.427164 1 C s 16 -1.409221 1 C py Vector 31 Occ=0.000000D+00 E= 1.683757D-01 MO Center= -1.6D+00, -1.4D-01, 6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.197369 3 C s 140 -3.579550 7 H s 120 3.374664 5 H s 68 2.522047 3 C s 14 -2.209617 1 C s 15 -2.175910 1 C px 130 -2.066086 6 H s 73 -1.895460 3 C px 101 -1.777421 4 O s 43 -1.731931 2 O s Vector 32 Occ=0.000000D+00 E= 1.687147D-01 MO Center= -2.1D+00, 5.7D-03, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.592739 6 H s 140 -3.517393 7 H s 129 -2.122596 6 H s 139 1.708533 7 H s 17 1.527519 1 C pz 16 1.311743 1 C py 13 -1.232197 1 C pz 72 -1.139991 3 C s 12 -1.011209 1 C py 120 -0.625785 5 H s Vector 33 Occ=0.000000D+00 E= 1.782844D-01 MO Center= 4.9D-01, -1.6D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.485702 3 C s 14 3.886454 1 C s 10 3.314119 1 C s 43 -2.943801 2 O s 119 -1.631289 5 H s 46 1.340517 2 O pz 101 -1.306531 4 O s 45 -1.192915 2 O py 64 -1.194208 3 C s 104 -1.130741 4 O pz Vector 34 Occ=0.000000D+00 E= 2.152680D-01 MO Center= 7.8D-01, 2.0D-01, -2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.524730 6 H s 140 -1.519067 7 H s 16 1.311444 1 C py 103 1.253410 4 O py 17 1.163121 1 C pz 104 1.115082 4 O pz 45 -0.904795 2 O py 46 -0.808188 2 O pz 74 -0.588478 3 C py 75 -0.528557 3 C pz Vector 35 Occ=0.000000D+00 E= 2.443171D-01 MO Center= 3.6D-01, 1.5D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.054516 1 C s 43 -4.567645 2 O s 72 -4.524795 3 C s 10 4.197802 1 C s 101 3.467612 4 O s 68 -2.850049 3 C s 119 -2.793755 5 H s 73 2.652310 3 C px 102 -2.576317 4 O px 120 -2.084146 5 H s Vector 36 Occ=0.000000D+00 E= 2.556871D-01 MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.349386 1 C s 10 5.513621 1 C s 72 -5.059186 3 C s 129 -3.764102 6 H s 139 -3.759918 7 H s 68 -3.622398 3 C s 119 -2.837922 5 H s 44 2.284669 2 O px 15 2.255804 1 C px 130 -2.117295 6 H s Vector 37 Occ=0.000000D+00 E= 2.583884D-01 MO Center= 1.4D+00, -1.8D-01, 1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.365361 1 C s 73 3.051126 3 C px 72 -2.599776 3 C s 102 -1.933431 4 O px 43 -1.873538 2 O s 44 -1.679284 2 O px 15 1.472509 1 C px 68 1.404056 3 C s 75 1.073735 3 C pz 74 -0.973054 3 C py Vector 38 Occ=0.000000D+00 E= 2.659581D-01 MO Center= 4.9D-01, -1.4D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.681762 6 H s 140 -2.679236 7 H s 45 -1.996677 2 O py 74 1.820097 3 C py 46 -1.780657 2 O pz 75 1.638154 3 C pz 16 1.476470 1 C py 17 1.301386 1 C pz 103 -1.302554 4 O py 104 -1.166470 4 O pz Vector 39 Occ=0.000000D+00 E= 2.792022D-01 MO Center= 1.6D+00, 7.3D-01, -8.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.994878 4 O s 43 -5.048957 2 O s 68 -3.583184 3 C s 69 -2.588746 3 C px 14 -2.364039 1 C s 73 -2.336592 3 C px 71 1.573504 3 C pz 75 1.553300 3 C pz 70 -1.395862 3 C py 74 -1.382033 3 C py Vector 40 Occ=0.000000D+00 E= 2.833609D-01 MO Center= 2.3D-01, -6.1D-01, 6.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.799934 3 C s 44 6.391776 2 O px 14 5.653225 1 C s 10 5.390821 1 C s 68 -5.316676 3 C s 73 3.172477 3 C px 15 2.765157 1 C px 101 -2.074635 4 O s 43 2.023637 2 O s 11 1.516844 1 C px Vector 41 Occ=0.000000D+00 E= 3.019494D-01 MO Center= -1.0D-01, 1.0D-02, -9.5D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.405596 2 O s 68 -10.062426 3 C s 72 -9.124584 3 C s 73 4.358457 3 C px 101 3.564631 4 O s 10 -2.613390 1 C s 102 -2.452149 4 O px 120 1.755185 5 H s 46 -1.569612 2 O pz 15 1.531760 1 C px Vector 42 Occ=0.000000D+00 E= 3.931529D-01 MO Center= -1.4D+00, -3.5D-01, 4.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 -1.649640 7 H s 129 1.635588 6 H s 16 1.186231 1 C py 128 -1.091323 6 H s 138 1.094599 7 H s 17 1.042124 1 C pz 12 -0.735238 1 C py 13 -0.648540 1 C pz 74 -0.486438 3 C py 140 -0.488451 7 H s Vector 43 Occ=0.000000D+00 E= 4.069804D-01 MO Center= -1.8D+00, -3.3D-03, 5.2D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.608986 3 C s 14 -2.681244 1 C s 119 -2.578589 5 H s 17 2.374569 1 C pz 16 -2.101075 1 C py 120 -2.089701 5 H s 39 -2.034898 2 O s 72 2.009168 3 C s 43 -1.770513 2 O s 129 1.625150 6 H s Vector 44 Occ=0.000000D+00 E= 4.553338D-01 MO Center= -9.0D-01, -1.3D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.651885 6 H s 140 -1.653813 7 H s 16 1.420936 1 C py 17 1.258614 1 C pz 45 -0.638329 2 O py 70 0.629835 3 C py 46 -0.566858 2 O pz 139 -0.561020 7 H s 71 0.557849 3 C pz 129 0.556520 6 H s Vector 45 Occ=0.000000D+00 E= 4.714334D-01 MO Center= -1.0D+00, 1.1D-02, -1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.424065 1 C s 43 -5.170282 2 O s 14 4.995093 1 C s 6 -3.015013 1 C s 11 2.891888 1 C px 68 2.840412 3 C s 129 -2.044333 6 H s 139 -2.047434 7 H s 72 1.914469 3 C s 27 -1.646527 1 C dyy Vector 46 Occ=0.000000D+00 E= 5.050509D-01 MO Center= -1.8D+00, -4.7D-01, 5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.435512 1 C s 68 -7.257435 3 C s 10 -3.297557 1 C s 43 2.912918 2 O s 120 -2.791673 5 H s 69 2.704916 3 C px 64 2.595230 3 C s 44 2.092976 2 O px 97 -2.016609 4 O s 72 -1.982761 3 C s Vector 47 Occ=0.000000D+00 E= 5.154053D-01 MO Center= -1.6D+00, -8.7D-02, 1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.729299 1 C s 6 -5.408737 1 C s 14 5.057212 1 C s 129 -4.076288 6 H s 139 -4.093703 7 H s 68 -3.516425 3 C s 72 -3.348347 3 C s 24 -3.102951 1 C dxx 29 -2.773089 1 C dzz 27 -2.736177 1 C dyy Vector 48 Occ=0.000000D+00 E= 5.296020D-01 MO Center= -1.9D+00, -5.0D-01, 5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.412270 1 C s 119 -4.511141 5 H s 43 -4.242344 2 O s 68 2.891206 3 C s 10 2.586342 1 C s 13 2.566932 1 C pz 140 -2.456436 7 H s 130 -2.421157 6 H s 12 -2.306770 1 C py 120 2.000344 5 H s Vector 49 Occ=0.000000D+00 E= 5.310788D-01 MO Center= -7.5D-01, 8.6D-03, -2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.438049 6 H s 140 -2.399230 7 H s 12 -2.128011 1 C py 129 -2.097253 6 H s 139 2.061356 7 H s 13 -1.921953 1 C pz 16 1.141851 1 C py 17 1.025197 1 C pz 70 0.980682 3 C py 71 0.856260 3 C pz Vector 50 Occ=0.000000D+00 E= 5.522520D-01 MO Center= -4.6D-01, 5.9D-02, -6.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.149190 1 C py 129 2.013800 6 H s 139 -2.009280 7 H s 13 1.910765 1 C pz 70 1.526397 3 C py 71 1.358003 3 C pz 130 -1.349326 6 H s 140 1.340456 7 H s 128 0.805210 6 H s 138 -0.802560 7 H s Vector 51 Occ=0.000000D+00 E= 5.738387D-01 MO Center= 3.8D-01, 2.3D-01, -2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 21.601939 3 C s 101 -7.437942 4 O s 64 -6.469244 3 C s 43 -5.454238 2 O s 82 -3.592751 3 C dxx 72 3.438296 3 C s 14 3.277478 1 C s 87 -3.235080 3 C dzz 85 -3.188268 3 C dyy 102 2.522047 4 O px Vector 52 Occ=0.000000D+00 E= 6.037657D-01 MO Center= 1.0D-01, 4.0D-02, -4.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.409317 4 O s 14 6.928064 1 C s 69 -6.254154 3 C px 68 -6.168819 3 C s 43 -5.662926 2 O s 97 5.226152 4 O s 71 4.339101 3 C pz 70 -3.845875 3 C py 39 -3.084700 2 O s 72 -3.014795 3 C s Vector 53 Occ=0.000000D+00 E= 6.229438D-01 MO Center= 4.3D-01, -3.9D-01, 4.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.547445 3 C s 43 -9.513127 2 O s 72 6.493020 3 C s 14 -5.598443 1 C s 44 -5.451206 2 O px 64 -4.408795 3 C s 71 3.747056 3 C pz 70 -3.320888 3 C py 10 -2.998537 1 C s 39 -2.647553 2 O s Vector 54 Occ=0.000000D+00 E= 6.575752D-01 MO Center= -3.8D-01, -3.6D-02, 4.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.003173 1 C py 13 0.889389 1 C pz 45 -0.871570 2 O py 46 -0.773361 2 O pz 83 0.645136 3 C dxy 84 0.572317 3 C dxz 129 0.568689 6 H s 139 -0.567456 7 H s 70 0.423478 3 C py 85 -0.397816 3 C dyy Vector 55 Occ=0.000000D+00 E= 6.935574D-01 MO Center= -2.1D-01, -2.7D-01, 3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.769089 1 C s 43 -7.403042 2 O s 6 -4.323425 1 C s 44 4.165751 2 O px 11 3.509119 1 C px 27 -2.330148 1 C dyy 29 -2.313412 1 C dzz 24 -2.083077 1 C dxx 68 1.890117 3 C s 69 -1.656601 3 C px Vector 56 Occ=0.000000D+00 E= 7.338077D-01 MO Center= -3.9D-01, -2.1D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.969790 2 O s 39 4.630834 2 O s 68 -4.645348 3 C s 69 4.640866 3 C px 14 -2.998933 1 C s 101 -2.755420 4 O s 71 -2.639184 3 C pz 70 2.339801 3 C py 40 1.227752 2 O px 86 1.113017 3 C dyz Vector 57 Occ=0.000000D+00 E= 7.772158D-01 MO Center= 6.8D-01, 2.3D-01, -2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.617119 2 O s 69 5.533997 3 C px 101 -5.086527 4 O s 68 -4.764823 3 C s 97 -4.185169 4 O s 71 -3.989590 3 C pz 70 3.536109 3 C py 39 2.919352 2 O s 10 2.734894 1 C s 64 2.189156 3 C s Vector 58 Occ=0.000000D+00 E= 8.155253D-01 MO Center= -1.9D+00, -2.8D-01, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.732526 7 H pz 135 0.707659 6 H py 125 -0.529887 5 H py 126 -0.469803 5 H pz 136 -0.238312 6 H pz 145 -0.151868 7 H py 70 0.057754 3 C py 83 -0.053918 3 C dxy 27 0.048402 1 C dyy 29 -0.047972 1 C dzz Vector 59 Occ=0.000000D+00 E= 8.532550D-01 MO Center= 1.3D-01, 3.4D-02, -4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.172908 3 C dxy 84 1.067829 3 C dxz 87 -0.874707 3 C dzz 85 0.853067 3 C dyy 128 -0.814277 6 H s 138 0.805265 7 H s 99 -0.749665 4 O py 100 -0.638765 4 O pz 25 0.598842 1 C dxy 26 0.544520 1 C dxz Vector 60 Occ=0.000000D+00 E= 8.580912D-01 MO Center= 1.8D-01, -4.7D-02, 5.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.697275 4 O s 64 -4.001135 3 C s 82 -3.767379 3 C dxx 14 -3.499243 1 C s 43 -3.042046 2 O s 101 3.045935 4 O s 39 2.614274 2 O s 69 -2.473599 3 C px 84 2.439896 3 C dxz 10 2.247569 1 C s Vector 61 Occ=0.000000D+00 E= 9.451390D-01 MO Center= -4.1D-01, -6.1D-02, 6.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.223256 1 C py 13 1.082254 1 C pz 128 0.937531 6 H s 138 -0.937698 7 H s 99 -0.806202 4 O py 41 0.764708 2 O py 100 -0.715619 4 O pz 45 -0.699166 2 O py 42 0.678259 2 O pz 46 -0.622260 2 O pz Vector 62 Occ=0.000000D+00 E= 9.699378D-01 MO Center= 3.7D-01, -7.7D-02, 8.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.732217 2 O s 68 -5.675808 3 C s 97 -4.366316 4 O s 39 -3.407923 2 O s 101 3.192700 4 O s 14 -2.917491 1 C s 72 -2.647528 3 C s 10 -1.911796 1 C s 93 1.604849 4 O s 35 1.569535 2 O s Vector 63 Occ=0.000000D+00 E= 9.852648D-01 MO Center= -7.5D-02, 4.4D-02, -4.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.054885 2 O s 68 -4.657013 3 C s 97 4.076969 4 O s 98 -2.300533 4 O px 10 -1.923346 1 C s 72 1.918856 3 C s 64 -1.903614 3 C s 84 1.864525 3 C dxz 86 1.740750 3 C dyz 83 -1.653371 3 C dxy Vector 64 Occ=0.000000D+00 E= 1.004852D+00 MO Center= 3.8D-01, 3.2D-01, -3.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.388000 4 O py 100 1.234722 4 O pz 12 1.124287 1 C py 13 1.026550 1 C pz 103 -1.003600 4 O py 104 -0.886813 4 O pz 74 0.648485 3 C py 25 0.642507 1 C dxy 75 0.600675 3 C pz 26 0.559761 1 C dxz Vector 65 Occ=0.000000D+00 E= 1.008495D+00 MO Center= 4.1D-01, 9.9D-02, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.327097 1 C s 43 2.950306 2 O s 101 -2.878294 4 O s 72 -2.816866 3 C s 73 2.429765 3 C px 98 2.150501 4 O px 64 2.106881 3 C s 68 -2.015366 3 C s 118 1.843737 5 H s 40 -1.709192 2 O px Vector 66 Occ=0.000000D+00 E= 1.039586D+00 MO Center= -3.0D-01, 4.9D-02, -5.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.931370 4 O s 43 -2.780345 2 O s 39 2.560733 2 O s 72 -1.830727 3 C s 69 -1.745309 3 C px 14 1.656416 1 C s 40 -1.631622 2 O px 44 1.601268 2 O px 11 -1.160629 1 C px 98 -1.152629 4 O px Vector 67 Occ=0.000000D+00 E= 1.040343D+00 MO Center= 4.0D-01, 3.2D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.263927 3 C s 10 2.325761 1 C s 39 -2.265246 2 O s 72 2.181859 3 C s 43 -1.789971 2 O s 73 -1.216794 3 C px 101 -1.197574 4 O s 64 -1.176217 3 C s 14 -1.134014 1 C s 102 1.121883 4 O px Vector 68 Occ=0.000000D+00 E= 1.069937D+00 MO Center= -7.6D-01, -3.0D-01, 3.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.858138 6 H s 138 -1.859516 7 H s 12 1.702757 1 C py 130 -1.562826 6 H s 140 1.564089 7 H s 13 1.508242 1 C pz 16 -1.174113 1 C py 17 -1.040131 1 C pz 27 0.934509 1 C dyy 29 -0.932062 1 C dzz Vector 69 Occ=0.000000D+00 E= 1.081446D+00 MO Center= -6.0D-01, -2.6D-01, 3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.279336 3 C s 10 -4.564879 1 C s 14 -2.641027 1 C s 40 -2.587252 2 O px 43 -1.744640 2 O s 69 -1.643791 3 C px 11 -1.621878 1 C px 46 1.403333 2 O pz 129 1.356975 6 H s 139 1.357771 7 H s Vector 70 Occ=0.000000D+00 E= 1.103169D+00 MO Center= -7.6D-01, -2.7D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.512750 4 O s 68 -6.105037 3 C s 43 3.179449 2 O s 118 -2.623104 5 H s 13 2.286690 1 C pz 28 -2.036996 1 C dyz 12 -2.024983 1 C py 72 -1.925281 3 C s 42 -1.908615 2 O pz 64 -1.819763 3 C s Vector 71 Occ=0.000000D+00 E= 1.149234D+00 MO Center= -4.2D-01, -2.0D-01, 2.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.608440 1 C dxy 26 1.427619 1 C dxz 41 -1.378915 2 O py 42 -1.223038 2 O pz 45 0.756659 2 O py 134 0.706169 6 H px 144 -0.704972 7 H px 130 -0.700198 6 H s 140 0.699916 7 H s 128 -0.685421 6 H s Vector 72 Occ=0.000000D+00 E= 1.173583D+00 MO Center= -1.8D+00, -2.7D-01, 3.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.389768 1 C s 14 6.237454 1 C s 11 4.540588 1 C px 43 -3.223239 2 O s 97 -3.038292 4 O s 40 2.238431 2 O px 44 1.988560 2 O px 119 -1.967911 5 H s 6 -1.832780 1 C s 29 -1.694931 1 C dzz Vector 73 Occ=0.000000D+00 E= 1.280960D+00 MO Center= -4.9D-01, -1.6D-01, 1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.712140 3 C s 97 6.492942 4 O s 69 -4.763113 3 C px 39 -4.569850 2 O s 43 -4.439348 2 O s 64 -4.011250 3 C s 40 2.817047 2 O px 87 -2.679338 3 C dzz 85 -2.488914 3 C dyy 71 2.280780 3 C pz Vector 74 Occ=0.000000D+00 E= 1.294344D+00 MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.684335 1 C dyy 29 -1.671969 1 C dzz 125 1.301867 5 H py 12 -1.163096 1 C py 126 1.154607 5 H pz 139 1.075485 7 H s 129 -1.055627 6 H s 13 -1.005839 1 C pz 25 0.843906 1 C dxy 146 0.815178 7 H pz Vector 75 Occ=0.000000D+00 E= 1.333000D+00 MO Center= -1.4D+00, -1.5D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.951657 4 O s 69 -4.203293 3 C px 43 -3.768518 2 O s 39 -3.674447 2 O s 28 -3.531548 1 C dyz 101 3.322949 4 O s 71 3.158191 3 C pz 70 -2.797598 3 C py 98 -1.349392 4 O px 146 1.264886 7 H pz Vector 76 Occ=0.000000D+00 E= 1.373770D+00 MO Center= 4.2D-01, 2.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.735792 3 C s 39 13.125111 2 O s 101 -9.346202 4 O s 97 -9.176444 4 O s 69 8.627180 3 C px 71 -6.468898 3 C pz 64 -6.141329 3 C s 70 5.733621 3 C py 82 -4.474450 3 C dxx 87 -4.441858 3 C dzz Vector 77 Occ=0.000000D+00 E= 1.391207D+00 MO Center= -1.8D+00, -4.7D-02, 6.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -3.421739 7 H s 128 3.387828 6 H s 12 2.982823 1 C py 13 2.598122 1 C pz 139 -2.245615 7 H s 129 2.212246 6 H s 145 2.134756 7 H py 136 2.052049 6 H pz 8 1.672610 1 C py 29 -1.494716 1 C dzz Vector 78 Occ=0.000000D+00 E= 1.398353D+00 MO Center= -1.7D+00, -4.5D-01, 4.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.668424 5 H s 10 3.054245 1 C s 13 -2.403888 1 C pz 119 2.410558 5 H s 28 2.189352 1 C dyz 12 2.078268 1 C py 126 -1.842653 5 H pz 125 1.632349 5 H py 68 -1.565057 3 C s 9 -1.546220 1 C pz Vector 79 Occ=0.000000D+00 E= 1.437436D+00 MO Center= -1.3D+00, -2.9D-01, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.038113 1 C s 68 8.679128 3 C s 43 -7.580845 2 O s 6 -7.502595 1 C s 27 -6.128621 1 C dyy 29 -6.122888 1 C dzz 24 -5.122151 1 C dxx 97 5.107657 4 O s 64 -3.225132 3 C s 69 -3.188761 3 C px Vector 80 Occ=0.000000D+00 E= 1.454799D+00 MO Center= -4.0D-02, -1.1D-01, 1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 22.925659 3 C s 97 10.725718 4 O s 43 -10.420613 2 O s 64 -7.949349 3 C s 10 -7.281556 1 C s 69 -7.106103 3 C px 39 -6.277593 2 O s 82 -5.706101 3 C dxx 87 -5.544962 3 C dzz 85 -5.508934 3 C dyy Vector 81 Occ=0.000000D+00 E= 1.482691D+00 MO Center= 1.1D+00, 4.7D-01, -5.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.828442 4 O dxy 113 0.733664 4 O dxz 25 -0.727430 1 C dxy 26 -0.644514 1 C dxz 114 -0.628409 4 O dyy 116 0.625325 4 O dzz 12 -0.549254 1 C py 128 -0.535050 6 H s 138 0.529084 7 H s 29 0.496794 1 C dzz Vector 82 Occ=0.000000D+00 E= 1.524083D+00 MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.669870 1 C s 14 2.217210 1 C s 68 -2.213167 3 C s 39 -2.064821 2 O s 11 1.483426 1 C px 40 1.317102 2 O px 115 -1.301606 4 O dyz 64 1.151078 3 C s 97 -1.070850 4 O s 44 0.939465 2 O px Vector 83 Occ=0.000000D+00 E= 1.559634D+00 MO Center= -1.8D+00, -3.1D-01, 3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.853810 1 C s 10 -5.113979 1 C s 27 4.824344 1 C dyy 29 4.791604 1 C dzz 14 4.081131 1 C s 128 -3.719044 6 H s 138 -3.717185 7 H s 118 -3.436365 5 H s 11 -3.413016 1 C px 145 2.462551 7 H py Vector 84 Occ=0.000000D+00 E= 1.728641D+00 MO Center= -2.0D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.245510 1 C dxy 26 1.102409 1 C dxz 41 -0.793616 2 O py 12 0.787347 1 C py 56 -0.715008 2 O dyy 58 0.714953 2 O dzz 42 -0.702609 2 O pz 13 0.698849 1 C pz 54 0.698204 2 O dxy 128 0.678966 6 H s Vector 85 Occ=0.000000D+00 E= 1.746116D+00 MO Center= -1.7D-01, -2.0D-01, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.779473 3 C s 10 1.727068 1 C s 6 -1.641733 1 C s 57 -1.554873 2 O dyz 64 -1.533608 3 C s 24 -1.519238 1 C dxx 97 1.434583 4 O s 40 -1.351496 2 O px 82 -1.285372 3 C dxx 43 -1.272005 2 O s Vector 86 Occ=0.000000D+00 E= 1.859653D+00 MO Center= 3.1D-01, -6.6D-02, 7.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.221789 2 O dxy 55 1.082780 2 O dxz 25 1.005053 1 C dxy 26 0.890870 1 C dxz 112 -0.504036 4 O dxy 128 -0.497669 6 H s 138 0.497118 7 H s 114 -0.468798 4 O dyy 116 0.468698 4 O dzz 113 -0.446666 4 O dxz Vector 87 Occ=0.000000D+00 E= 1.947022D+00 MO Center= -8.1D-02, -1.3D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.936014 2 O s 43 1.710788 2 O s 40 -1.504187 2 O px 11 -1.461575 1 C px 24 -1.340480 1 C dxx 68 -1.307734 3 C s 6 -1.273752 1 C s 14 -1.227763 1 C s 58 -0.836335 2 O dzz 35 -0.820781 2 O s Vector 88 Occ=0.000000D+00 E= 2.244351D+00 MO Center= 4.5D-01, 4.2D-02, -4.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.524526 4 O s 39 9.278255 2 O s 84 8.481905 3 C dxz 64 -7.986660 3 C s 82 -7.853722 3 C dxx 83 -7.516797 3 C dxy 86 4.959169 3 C dyz 87 -4.231443 3 C dzz 85 -3.630840 3 C dyy 98 -3.533715 4 O px Vector 89 Occ=0.000000D+00 E= 2.301032D+00 MO Center= 6.4D-01, 2.2D-01, -2.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.743593 2 O s 86 4.264714 3 C dyz 64 -3.985453 3 C s 40 3.419971 2 O px 84 3.242277 3 C dxz 87 -3.246408 3 C dzz 83 -2.889222 3 C dxy 85 -2.741632 3 C dyy 98 -2.554039 4 O px 97 2.526352 4 O s Vector 90 Occ=0.000000D+00 E= 2.310846D+00 MO Center= 8.0D-01, 1.9D-01, -2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 2.725661 3 C dxy 84 2.432805 3 C dxz 87 -1.745804 3 C dzz 85 1.727640 3 C dyy 99 -1.533173 4 O py 41 1.456917 2 O py 100 -1.360654 4 O pz 42 1.285678 2 O pz 112 1.226649 4 O dxy 113 1.086745 4 O dxz Vector 91 Occ=0.000000D+00 E= 2.393371D+00 MO Center= 2.7D-01, -1.4D-01, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.045346 2 O s 68 -5.793601 3 C s 43 3.041763 2 O s 69 2.363492 3 C px 40 1.870485 2 O px 42 -1.808946 2 O pz 71 -1.767214 3 C pz 41 1.602766 2 O py 64 -1.564227 3 C s 70 1.566160 3 C py Vector 92 Occ=0.000000D+00 E= 2.523844D+00 MO Center= -1.4D+00, -7.0D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.510179 6 H s 138 -2.511521 7 H s 12 1.366699 1 C py 13 1.211657 1 C pz 127 -1.027008 6 H s 137 1.027232 7 H s 136 0.856793 6 H pz 145 0.858302 7 H py 8 0.668786 1 C py 16 -0.603386 1 C py Vector 93 Occ=0.000000D+00 E= 2.566641D+00 MO Center= 1.2D+00, 4.1D-01, -4.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.895908 4 O s 39 9.097904 2 O s 69 7.147724 3 C px 43 6.172693 2 O s 101 -5.462160 4 O s 71 -5.274693 3 C pz 70 4.674823 3 C py 98 3.315342 4 O px 65 2.496053 3 C px 40 2.403068 2 O px Vector 94 Occ=0.000000D+00 E= 2.707435D+00 MO Center= -1.3D+00, -3.7D-01, 4.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.942603 4 O s 82 3.676110 3 C dxx 118 -3.643511 5 H s 64 2.965997 3 C s 84 -2.937322 3 C dxz 83 2.604055 3 C dxy 39 -2.054412 2 O s 14 1.709372 1 C s 13 1.692122 1 C pz 12 -1.503133 1 C py Vector 95 Occ=0.000000D+00 E= 2.716920D+00 MO Center= 3.9D-01, 1.4D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.421890 3 C py 67 1.255085 3 C pz 128 -1.082165 6 H s 138 1.078455 7 H s 62 -0.906848 3 C py 70 -0.840774 3 C py 63 -0.800669 3 C pz 12 -0.754854 1 C py 71 -0.744529 3 C pz 13 -0.674437 1 C pz Vector 96 Occ=0.000000D+00 E= 2.729732D+00 MO Center= 6.4D-01, 1.4D-01, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.099844 3 C px 97 -1.728017 4 O s 10 -1.657459 1 C s 39 1.541524 2 O s 67 -1.435405 3 C pz 66 1.266138 3 C py 101 -1.123206 4 O s 98 0.939616 4 O px 61 0.896674 3 C px 65 -0.896468 3 C px Vector 97 Occ=0.000000D+00 E= 2.891321D+00 MO Center= -3.8D-01, -3.8D-01, 4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.891163 2 O s 14 3.007975 1 C s 43 -2.587944 2 O s 58 -2.298210 2 O dzz 56 -2.272097 2 O dyy 53 -2.179498 2 O dxx 101 -1.624618 4 O s 97 1.613823 4 O s 10 1.351733 1 C s 35 -1.341564 2 O s Vector 98 Occ=0.000000D+00 E= 2.957436D+00 MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.497025 1 C s 118 -3.864142 5 H s 128 -3.808706 6 H s 138 -3.808226 7 H s 14 -3.543084 1 C s 27 2.483342 1 C dyy 29 2.477681 1 C dzz 39 -2.421616 2 O s 24 2.267049 1 C dxx 145 1.429850 7 H py Vector 99 Occ=0.000000D+00 E= 3.002995D+00 MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.101318 4 O s 39 -3.616841 2 O s 111 -2.472979 4 O dxx 116 -2.389643 4 O dzz 114 -2.357370 4 O dyy 93 -1.772027 4 O s 65 1.675895 3 C px 69 -1.681837 3 C px 71 1.278005 3 C pz 101 -1.251007 4 O s Vector 100 Occ=0.000000D+00 E= 3.026566D+00 MO Center= 3.1D-01, 7.9D-02, -8.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.976894 3 C dxy 78 0.866280 3 C dxz 128 0.613238 6 H s 138 -0.611960 7 H s 79 -0.586422 3 C dyy 81 0.586314 3 C dzz 27 0.419487 1 C dyy 29 -0.419841 1 C dzz 85 0.352132 3 C dyy 87 -0.351694 3 C dzz Vector 101 Occ=0.000000D+00 E= 3.082910D+00 MO Center= -1.7D+00, -2.3D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.068429 6 H s 138 -2.076613 7 H s 12 0.988590 1 C py 25 -0.972406 1 C dxy 8 0.886817 1 C py 13 0.874192 1 C pz 19 0.864832 1 C dxy 26 -0.859612 1 C dxz 27 0.814998 1 C dyy 29 -0.811891 1 C dzz Vector 102 Occ=0.000000D+00 E= 3.109230D+00 MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.819171 6 H s 138 2.811447 7 H s 6 -1.945163 1 C s 39 1.633495 2 O s 28 -1.342146 1 C dyz 27 -1.282786 1 C dyy 29 -1.123708 1 C dzz 82 -0.888952 3 C dxx 43 0.848022 2 O s 10 -0.810274 1 C s Vector 103 Occ=0.000000D+00 E= 3.143375D+00 MO Center= -6.7D-01, -1.4D-01, 1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -3.522561 5 H s 97 3.437949 4 O s 6 2.443831 1 C s 128 -2.054515 6 H s 138 -2.055539 7 H s 39 -1.728870 2 O s 29 1.524640 1 C dzz 27 1.385893 1 C dyy 10 1.237015 1 C s 69 -1.162143 3 C px Vector 104 Occ=0.000000D+00 E= 3.232292D+00 MO Center= -2.3D-01, -8.2D-02, 9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.333240 1 C dyz 43 1.167885 2 O s 10 -1.126439 1 C s 6 1.038921 1 C s 128 -0.954457 6 H s 138 -0.953860 7 H s 7 -0.842378 1 C px 65 0.769587 3 C px 76 -0.772279 3 C dxx 27 0.698376 1 C dyy Vector 105 Occ=0.000000D+00 E= 3.265860D+00 MO Center= -3.3D-01, -2.1D-02, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.943225 1 C dxy 26 0.836061 1 C dxz 79 0.688309 3 C dyy 81 -0.687881 3 C dzz 19 -0.653027 1 C dxy 20 -0.578891 1 C dxz 54 0.414702 2 O dxy 77 0.402799 3 C dxy 8 -0.374705 1 C py 55 0.367368 2 O dxz Vector 106 Occ=0.000000D+00 E= 3.294376D+00 MO Center= -1.0D+00, -2.0D-01, 2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.958571 4 O s 10 4.528476 1 C s 40 3.142288 2 O px 69 2.865477 3 C px 11 2.543143 1 C px 6 -2.272935 1 C s 71 -2.011892 3 C pz 29 -1.813010 1 C dzz 70 1.783126 3 C py 27 -1.771445 1 C dyy Vector 107 Occ=0.000000D+00 E= 3.358323D+00 MO Center= -3.3D-01, -4.1D-02, 4.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.014440 3 C dxy 78 0.898979 3 C dxz 27 -0.738764 1 C dyy 29 0.738432 1 C dzz 25 -0.554970 1 C dxy 19 0.549108 1 C dxy 128 -0.547772 6 H s 138 0.548470 7 H s 26 -0.490600 1 C dxz 20 0.485704 1 C dxz Vector 108 Occ=0.000000D+00 E= 3.420215D+00 MO Center= -1.2D+00, -2.3D-01, 2.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.235467 4 O s 39 -5.083975 2 O s 69 -3.150501 3 C px 71 1.755063 3 C pz 64 -1.657250 3 C s 14 1.599638 1 C s 43 -1.600266 2 O s 70 -1.555688 3 C py 98 -1.442302 4 O px 10 1.294586 1 C s Vector 109 Occ=0.000000D+00 E= 3.476953D+00 MO Center= -9.4D-01, -2.7D-01, 3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.178494 2 O s 97 -8.007144 4 O s 69 4.362085 3 C px 71 -3.119228 3 C pz 118 3.059797 5 H s 70 2.764492 3 C py 43 2.708420 2 O s 9 -2.082799 1 C pz 65 2.062262 3 C px 8 1.846813 1 C py Vector 110 Occ=0.000000D+00 E= 3.512152D+00 MO Center= -1.7D+00, -2.7D-01, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.340589 6 H s 138 -3.341287 7 H s 8 2.671118 1 C py 9 2.368203 1 C pz 12 1.955476 1 C py 13 1.733491 1 C pz 145 1.581119 7 H py 136 1.544061 6 H pz 27 1.377996 1 C dyy 29 -1.377245 1 C dzz Vector 111 Occ=0.000000D+00 E= 3.593643D+00 MO Center= -7.5D-02, -5.6D-02, 6.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.497236 2 O s 97 -7.199944 4 O s 69 4.420047 3 C px 68 3.457232 3 C s 71 -3.349256 3 C pz 101 -3.035205 4 O s 70 2.968303 3 C py 65 2.939992 3 C px 42 -2.314866 2 O pz 41 2.051669 2 O py Vector 112 Occ=0.000000D+00 E= 3.672500D+00 MO Center= -8.8D-01, -1.4D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.859478 4 O s 68 1.701072 3 C s 28 -1.442485 1 C dyz 14 -1.420955 1 C s 40 1.410942 2 O px 128 1.340853 6 H s 138 1.339277 7 H s 39 1.297996 2 O s 53 -1.196549 2 O dxx 13 1.186084 1 C pz Vector 113 Occ=0.000000D+00 E= 3.758255D+00 MO Center= -1.9D+00, -2.9D-01, 3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 0.724590 7 H pz 132 0.700255 6 H py 122 -0.538362 5 H py 146 -0.521063 7 H pz 135 -0.501844 6 H py 123 -0.477354 5 H pz 125 0.396542 5 H py 126 0.351468 5 H pz 133 -0.239859 6 H pz 136 0.185127 6 H pz Vector 114 Occ=0.000000D+00 E= 3.843656D+00 MO Center= -3.4D-01, -1.2D-01, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.427030 2 O s 84 2.474180 3 C dxz 97 -2.452687 4 O s 83 -2.192785 3 C dxy 68 -1.783596 3 C s 69 1.645170 3 C px 86 1.528751 3 C dyz 28 -1.366156 1 C dyz 71 -1.279286 3 C pz 78 -1.163827 3 C dxz Vector 115 Occ=0.000000D+00 E= 3.892349D+00 MO Center= -1.9D+00, -7.9D-02, 9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 0.768902 6 H px 141 -0.769513 7 H px 134 -0.613006 6 H px 144 0.613571 7 H px 25 -0.576556 1 C dxy 19 0.518948 1 C dxy 26 -0.510574 1 C dxz 12 -0.486300 1 C py 20 0.459735 1 C dxz 13 -0.430942 1 C pz Vector 116 Occ=0.000000D+00 E= 4.013475D+00 MO Center= -1.2D+00, -1.8D-01, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.557223 2 O s 68 -3.748484 3 C s 43 2.040928 2 O s 84 1.992374 3 C dxz 69 1.825780 3 C px 83 -1.765658 3 C dxy 71 -1.278479 3 C pz 28 -1.178315 1 C dyz 82 -1.142683 3 C dxx 70 1.132649 3 C py Vector 117 Occ=0.000000D+00 E= 4.040035D+00 MO Center= -1.9D+00, -5.3D-01, 6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.756770 1 C py 125 -0.707989 5 H py 122 0.699430 5 H py 13 0.682666 1 C pz 126 -0.626417 5 H pz 123 0.617592 5 H pz 25 -0.536969 1 C dxy 19 0.514948 1 C dxy 129 0.493413 6 H s 139 -0.492182 7 H s Vector 118 Occ=0.000000D+00 E= 4.047699D+00 MO Center= -1.9D+00, -4.4D-02, 4.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.022048 1 C s 28 0.967663 1 C dyz 13 0.824247 1 C pz 97 0.813124 4 O s 143 0.787527 7 H pz 132 -0.780723 6 H py 146 -0.783399 7 H pz 135 0.762509 6 H py 12 -0.742057 1 C py 119 -0.573742 5 H s Vector 119 Occ=0.000000D+00 E= 4.103935D+00 MO Center= -1.7D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.013120 3 C s 39 2.805803 2 O s 43 2.112386 2 O s 97 -1.485852 4 O s 10 -1.385511 1 C s 69 1.250380 3 C px 71 -1.136617 3 C pz 11 -1.106973 1 C px 70 1.007314 3 C py 121 -0.854311 5 H px Vector 120 Occ=0.000000D+00 E= 4.471251D+00 MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.998082 1 C s 14 1.991536 1 C s 27 1.675223 1 C dyy 29 1.659229 1 C dzz 118 -1.133146 5 H s 10 -1.095403 1 C s 128 -1.085017 6 H s 138 -1.084793 7 H s 39 -1.008578 2 O s 145 0.925443 7 H py Vector 121 Occ=0.000000D+00 E= 4.886107D+00 MO Center= 5.0D-01, -3.4D-02, 3.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.964705 2 O py 38 0.854775 2 O pz 41 -0.796270 2 O py 33 -0.759003 2 O py 95 0.730962 4 O py 42 -0.705620 2 O pz 34 -0.672526 2 O pz 96 0.647409 4 O pz 91 -0.580858 4 O py 92 -0.514464 4 O pz Vector 122 Occ=0.000000D+00 E= 4.956465D+00 MO Center= 1.2D+00, 5.0D-01, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.030359 4 O px 72 0.908279 3 C s 96 0.837473 4 O pz 90 -0.814050 4 O px 95 -0.745462 4 O py 68 0.708154 3 C s 40 -0.649302 2 O px 92 -0.652214 4 O pz 98 -0.629920 4 O px 73 -0.611086 3 C px Vector 123 Occ=0.000000D+00 E= 4.965276D+00 MO Center= 9.0D-01, 2.5D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.938461 4 O py 96 0.834889 4 O pz 91 -0.745958 4 O py 37 -0.706166 2 O py 92 -0.663574 4 O pz 38 -0.624603 2 O pz 33 0.559461 2 O py 34 0.494931 2 O pz 99 -0.430433 4 O py 100 -0.383265 4 O pz Vector 124 Occ=0.000000D+00 E= 4.992086D+00 MO Center= -1.8D+00, -8.8D-02, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.150408 1 C py 9 1.017014 1 C pz 128 0.974590 6 H s 138 -0.976539 7 H s 142 0.873004 7 H py 133 0.838368 6 H pz 21 0.691742 1 C dyy 23 -0.691716 1 C dzz 19 -0.483896 1 C dxy 129 -0.451610 6 H s Vector 125 Occ=0.000000D+00 E= 5.033154D+00 MO Center= -1.5D+00, -4.7D-01, 5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.284872 3 C s 118 -1.211206 5 H s 22 -1.146672 1 C dyz 9 1.129073 1 C pz 39 1.087993 2 O s 8 -0.998594 1 C py 64 -0.839198 3 C s 82 -0.832725 3 C dxx 123 0.725425 5 H pz 10 0.707393 1 C s Vector 126 Occ=0.000000D+00 E= 5.057421D+00 MO Center= -3.7D-01, -3.1D-01, 3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -1.847305 2 O s 10 1.738916 1 C s 68 1.450971 3 C s 39 -1.114746 2 O s 36 -1.010379 2 O px 72 0.987040 3 C s 32 0.796578 2 O px 97 0.779293 4 O s 69 -0.755600 3 C px 38 -0.738382 2 O pz Vector 127 Occ=0.000000D+00 E= 5.919215D+00 MO Center= 5.1D-01, -2.7D-02, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.973294 3 C px 67 -1.446916 3 C pz 36 1.349064 2 O px 68 1.331680 3 C s 66 1.282362 3 C py 64 -1.220279 3 C s 97 1.217469 4 O s 38 -1.012051 2 O pz 43 -1.003651 2 O s 94 0.918983 4 O px Vector 128 Occ=0.000000D+00 E= 6.534424D+00 MO Center= 1.1D+00, 3.6D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 7.115287 3 C s 97 -6.216889 4 O s 82 5.441883 3 C dxx 84 -5.097125 3 C dxz 39 -4.551262 2 O s 83 4.517479 3 C dxy 68 -3.921479 3 C s 87 3.727472 3 C dzz 85 3.334382 3 C dyy 86 -3.248076 3 C dyz Vector 129 Occ=0.000000D+00 E= 6.597569D+00 MO Center= 1.5D+00, 5.9D-01, -6.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.928556 4 O dxy 107 0.822792 4 O dxz 108 -0.714516 4 O dyy 110 0.714566 4 O dzz 112 -0.460901 4 O dxy 113 -0.408440 4 O dxz 114 0.353715 4 O dyy 116 -0.353650 4 O dzz 48 -0.280298 2 O dxy 49 -0.248344 2 O dxz Vector 130 Occ=0.000000D+00 E= 6.609055D+00 MO Center= 1.5D+00, 6.2D-01, -7.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.520881 4 O dyz 10 0.821078 1 C s 115 -0.776418 4 O dyz 107 -0.693568 4 O dxz 106 0.614437 4 O dxy 39 -0.545025 2 O s 105 -0.409697 4 O dxx 43 -0.401028 2 O s 11 0.361153 1 C px 113 0.328790 4 O dxz Vector 131 Occ=0.000000D+00 E= 6.771249D+00 MO Center= 1.6D-01, -2.3D-01, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.815891 2 O dyy 52 -0.815998 2 O dzz 106 -0.600861 4 O dxy 48 -0.567827 2 O dxy 107 -0.532092 4 O dxz 56 -0.508087 2 O dyy 58 0.508001 2 O dzz 49 -0.502231 2 O dxz 128 0.444657 6 H s 138 -0.444377 7 H s Vector 132 Occ=0.000000D+00 E= 6.787902D+00 MO Center= 1.6D-01, -2.5D-01, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.629482 2 O s 64 -2.019481 3 C s 82 -1.770791 3 C dxx 51 1.679418 2 O dyz 84 1.432697 3 C dxz 97 1.343832 4 O s 83 -1.270076 3 C dxy 57 -1.181929 2 O dyz 68 1.160245 3 C s 87 -1.097491 3 C dzz Vector 133 Occ=0.000000D+00 E= 6.863469D+00 MO Center= 4.6D-01, -4.8D-02, 5.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.189770 2 O dxy 49 1.054521 2 O dxz 54 -0.818156 2 O dxy 55 -0.725176 2 O dxz 106 -0.529205 4 O dxy 108 -0.478837 4 O dyy 110 0.478708 4 O dzz 107 -0.469062 4 O dxz 112 0.367266 4 O dxy 113 0.325560 4 O dxz Vector 134 Occ=0.000000D+00 E= 7.019331D+00 MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.757553 2 O s 105 0.893403 4 O dxx 43 0.866081 2 O s 109 0.846230 4 O dyz 97 -0.823538 4 O s 40 -0.759686 2 O px 111 -0.752479 4 O dxx 98 0.741799 4 O px 115 -0.657160 4 O dyz 86 -0.634080 3 C dyz Vector 135 Occ=0.000000D+00 E= 7.150559D+00 MO Center= 7.8D-01, 1.6D-01, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.106069 3 C dxy 84 0.980092 3 C dxz 106 -0.871298 4 O dxy 112 0.866198 4 O dxy 107 -0.771949 4 O dxz 113 0.767328 4 O dxz 85 0.721341 3 C dyy 87 -0.721104 3 C dzz 54 0.688811 2 O dxy 48 -0.681181 2 O dxy Vector 136 Occ=0.000000D+00 E= 7.210863D+00 MO Center= 5.1D-01, -4.1D-03, 4.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.346146 4 O s 39 3.989385 2 O s 69 3.016111 3 C px 43 2.364775 2 O s 71 -2.173217 3 C pz 101 -2.144293 4 O s 70 1.926075 3 C py 40 1.900839 2 O px 65 1.789908 3 C px 55 -1.579370 2 O dxz Vector 137 Occ=0.000000D+00 E= 7.290254D+00 MO Center= 7.3D-01, 1.4D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.432756 3 C s 97 2.097177 4 O s 64 1.242095 3 C s 79 -1.103086 3 C dyy 81 -1.053955 3 C dzz 82 -1.040113 3 C dxx 39 0.999703 2 O s 85 -0.995979 3 C dyy 87 -0.946549 3 C dzz 76 -0.909643 3 C dxx Vector 138 Occ=0.000000D+00 E= 7.331811D+00 MO Center= 1.0D-01, -2.6D-01, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.039351 2 O s 68 1.163862 3 C s 47 -1.103391 2 O dxx 53 1.052066 2 O dxx 6 -1.024316 1 C s 86 0.922999 3 C dyz 87 -0.868276 3 C dzz 85 -0.756390 3 C dyy 58 -0.737445 2 O dzz 56 -0.684589 2 O dyy Vector 139 Occ=0.000000D+00 E= 8.722549D+00 MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.632228 1 C s 6 6.292512 1 C s 18 -3.164627 1 C dxx 21 -3.168651 1 C dyy 23 -3.168334 1 C dzz 27 -2.635352 1 C dyy 29 -2.640956 1 C dzz 24 -2.619009 1 C dxx 2 -1.796668 1 C s 68 -1.300921 3 C s Vector 140 Occ=0.000000D+00 E= 8.868871D+00 MO Center= 7.0D-01, 1.5D-01, -1.7D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.840049 3 C s 64 4.276666 3 C s 82 -3.902879 3 C dxx 87 -3.582418 3 C dzz 85 -3.508031 3 C dyy 76 -3.090794 3 C dxx 81 -3.027254 3 C dzz 79 -3.010662 3 C dyy 43 -2.512735 2 O s 60 -1.694896 3 C s Vector 141 Occ=0.000000D+00 E= 1.761477D+01 MO Center= 1.1D+00, 3.5D-01, -3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.565360 4 O s 97 5.419190 4 O s 35 4.413909 2 O s 108 -2.806068 4 O dyy 110 -2.804588 4 O dzz 105 -2.789830 4 O dxx 114 -2.248933 4 O dyy 116 -2.238938 4 O dzz 111 -2.210592 4 O dxx 39 1.899945 2 O s Vector 142 Occ=0.000000D+00 E= 1.774242D+01 MO Center= 3.7D-01, -1.2D-01, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.337639 2 O s 35 6.183285 2 O s 97 -6.208604 4 O s 93 -3.724000 4 O s 50 -2.813825 2 O dyy 52 -2.815049 2 O dzz 47 -2.795155 2 O dxx 69 2.567916 3 C px 53 -2.538725 2 O dxx 56 -2.499421 2 O dyy Vector 143 Occ=0.000000D+00 E= 3.489720D+01 MO Center= -1.7D+00, -3.1D-01, 3.5D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.956444 1 C s 6 5.553240 1 C s 2 -4.487931 1 C s 24 -2.886448 1 C dxx 27 -2.792513 1 C dyy 29 -2.797359 1 C dzz 18 -2.741812 1 C dxx 21 -2.725450 1 C dyy 23 -2.724979 1 C dzz 1 2.530706 1 C s Vector 144 Occ=0.000000D+00 E= 3.533708D+01 MO Center= 7.1D-01, 1.5D-01, -1.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.430738 3 C s 64 5.006229 3 C s 60 -4.541089 3 C s 85 -3.388268 3 C dyy 87 -3.332080 3 C dzz 43 -3.155276 2 O s 82 -3.169753 3 C dxx 79 -2.775073 3 C dyy 81 -2.759007 3 C dzz 76 -2.689864 3 C dxx Vector 145 Occ=0.000000D+00 E= 6.713129D+01 MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.596213 4 O s 93 4.607266 4 O s 89 -3.765769 4 O s 35 2.970996 2 O s 88 2.348988 4 O s 31 -2.187635 2 O s 114 -2.116771 4 O dyy 116 -2.107221 4 O dzz 111 -2.081454 4 O dxx 105 -2.039862 4 O dxx Vector 146 Occ=0.000000D+00 E= 6.783318D+01 MO Center= 3.1D-01, -1.6D-01, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.583686 2 O s 97 -6.280071 4 O s 35 4.352040 2 O s 31 -3.814870 2 O s 69 2.772098 3 C px 53 -2.445202 2 O dxx 56 -2.392389 2 O dyy 58 -2.388818 2 O dzz 30 2.359764 2 O s 93 -2.297561 4 O s Final MO vectors ---------------- global array: alpha evecs[1:146,1:146], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00001 0.00000 -0.00001 0.56519 -0.01093 -0.01121 2 0.00005 -0.00001 0.00001 0.45348 -0.01579 -0.01646 3 -0.00009 0.00000 0.00000 0.00166 0.01353 0.01332 4 0.00005 -0.00003 0.00003 -0.00007 -0.00029 -0.00068 5 -0.00006 0.00003 -0.00004 0.00008 0.00033 0.00077 6 -0.00071 0.00081 0.00097 0.03171 0.03753 0.03614 7 0.00036 0.00002 -0.00039 -0.00205 0.02195 0.02398 8 -0.00019 0.00013 -0.00015 0.00011 0.00072 0.00122 9 0.00022 -0.00015 0.00017 -0.00013 -0.00081 -0.00137 10 -0.00102 -0.00017 -0.00091 0.06043 0.00910 0.01161 11 0.00040 0.00010 0.00021 -0.00126 0.00716 0.00824 12 0.00049 -0.00028 0.00005 -0.00003 0.00263 0.00591 13 -0.00056 0.00031 -0.00006 0.00003 -0.00296 -0.00665 14 0.00402 0.00482 0.00147 -0.00113 0.01783 0.00172 15 0.00070 0.00043 -0.00046 0.00201 0.00104 0.00069 16 -0.00029 -0.00004 -0.00059 -0.00004 -0.00205 -0.00240 17 0.00033 0.00004 0.00067 0.00005 0.00231 0.00271 18 0.00056 0.00000 -0.00001 -0.01210 0.00461 0.00426 19 -0.00010 0.00003 -0.00005 0.00005 -0.00036 -0.00073 20 0.00011 -0.00003 0.00006 -0.00006 0.00041 0.00083 21 0.00001 -0.00000 0.00003 -0.01172 -0.00089 -0.00115 22 0.00001 -0.00001 0.00001 -0.00002 -0.00009 -0.00044 23 0.00000 -0.00000 0.00002 -0.01171 -0.00088 -0.00109 24 0.00053 0.00030 0.00052 -0.01938 0.00561 0.00563 25 -0.00008 -0.00011 0.00004 0.00007 0.00137 0.00375 26 0.00009 0.00013 -0.00004 -0.00008 -0.00154 -0.00423 27 -0.00013 0.00048 0.00068 -0.01680 -0.00295 -0.00533 28 -0.00045 0.00035 -0.00057 0.00030 0.00308 0.00788 29 -0.00008 0.00044 0.00075 -0.01684 -0.00332 -0.00629 30 0.55271 0.00023 -0.00013 -0.00000 -0.08177 -0.07656 31 0.46322 0.00030 -0.00005 -0.00009 -0.12527 -0.11842 32 0.00041 -0.00006 0.00041 -0.00005 0.02875 0.02155 33 0.00106 -0.00005 0.00033 0.00002 0.03017 0.02591 34 -0.00120 0.00005 -0.00037 -0.00003 -0.03405 -0.02924 35 0.02111 0.00203 -0.00147 0.00030 0.37385 0.35670 36 -0.00061 0.00017 -0.00168 -0.00041 0.03568 0.03303 37 -0.00090 0.00013 -0.00133 -0.00012 0.04373 0.04367 38 0.00101 -0.00015 0.00150 0.00014 -0.04935 -0.04928 39 0.03822 -0.01601 -0.00886 -0.00264 0.15563 0.22137 40 0.00079 -0.00273 -0.00481 -0.00173 -0.00509 0.01541 41 0.00095 -0.00212 -0.00299 -0.00042 0.00767 0.02067 42 -0.00107 0.00239 0.00337 0.00048 -0.00869 -0.02334 43 -0.00229 -0.00840 -0.02091 -0.00499 -0.03392 0.05061 44 0.00267 -0.00128 -0.00533 0.00200 -0.00137 0.01435 45 0.00160 -0.00140 -0.00396 -0.00021 -0.00523 0.00888 46 -0.00180 0.00158 0.00447 0.00023 0.00590 -0.01003 47 -0.00690 0.00009 0.00015 0.00004 0.00690 0.00572 48 0.00019 0.00006 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0.00439 0.00299 104 -0.00129 0.00100 -0.00250 0.00042 -0.00495 -0.00338 105 0.00012 -0.00688 0.00022 -0.00001 0.00667 -0.00807 106 0.00005 0.00021 0.00018 -0.00001 0.00573 -0.00862 107 -0.00005 -0.00024 -0.00020 0.00001 -0.00647 0.00973 108 0.00007 -0.00700 0.00010 -0.00001 0.00371 -0.00348 109 -0.00002 -0.00015 -0.00010 -0.00002 -0.00404 0.00599 110 0.00007 -0.00698 0.00011 -0.00001 0.00420 -0.00421 111 0.00106 -0.01360 -0.00217 -0.00043 0.00695 -0.01427 112 0.00001 0.00019 -0.00223 0.00004 0.00569 -0.01525 113 -0.00001 -0.00022 0.00252 -0.00004 -0.00644 0.01723 114 0.00122 -0.01366 -0.00080 -0.00042 0.00422 -0.00657 115 -0.00010 -0.00013 0.00138 0.00008 -0.00451 0.01085 116 0.00124 -0.01365 -0.00096 -0.00043 0.00475 -0.00786 117 -0.00005 0.00005 0.00002 0.00000 0.00345 0.00363 118 0.00045 -0.00014 -0.00073 -0.00281 0.00960 0.01506 119 0.00087 -0.00112 -0.00161 -0.00557 -0.00121 0.00508 120 -0.00104 -0.00047 -0.00140 0.00149 -0.00662 -0.00452 121 -0.00010 0.00002 0.00006 -0.00016 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-0.00126 140 -0.00059 -0.00093 -0.00023 0.00176 -0.00213 0.00288 141 -0.00002 0.00003 0.00002 -0.00011 0.00048 0.00027 142 -0.00005 0.00001 -0.00003 0.00051 -0.00044 -0.00036 143 -0.00003 -0.00000 -0.00003 0.00009 -0.00016 -0.00011 144 -0.00011 -0.00017 -0.00018 -0.00035 -0.00094 -0.00075 145 -0.00008 0.00019 0.00023 0.00214 -0.00108 -0.00184 146 0.00014 -0.00001 0.00026 0.00039 -0.00024 -0.00127 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.09009 -0.05713 -0.01703 0.00037 -0.02869 0.00006 2 -0.13526 -0.08708 -0.02616 0.00057 -0.04350 0.00009 3 0.02769 -0.06903 -0.03265 0.00079 -0.06345 0.00034 4 -0.00522 0.02469 0.01568 0.03935 -0.02082 0.12560 5 0.00592 -0.02776 -0.01773 0.03432 0.02452 0.11034 6 0.38164 0.26370 0.07996 -0.00176 0.13699 -0.00025 7 0.05281 -0.09702 -0.04628 0.00124 -0.09830 0.00052 8 -0.01173 0.03761 0.02462 0.05878 -0.02800 0.17595 9 0.01328 -0.04232 -0.02784 0.05134 0.03313 0.15462 10 0.13096 0.10849 0.03492 -0.00093 0.06985 -0.00029 11 0.01703 -0.04260 -0.02070 0.00067 -0.05169 0.00032 12 -0.00861 0.02310 0.01550 0.03010 -0.01651 0.10117 13 0.00973 -0.02603 -0.01753 0.02626 0.01941 0.08903 14 0.04078 -0.01632 -0.00999 -0.00016 0.01501 0.00005 15 0.00546 0.00009 -0.00109 -0.00013 0.01039 0.00003 16 0.00261 -0.00236 -0.00277 0.01404 0.00639 0.00141 17 -0.00296 0.00264 0.00310 0.01262 -0.00686 0.00131 18 0.00914 -0.00937 -0.00458 0.00012 -0.00926 0.00004 19 -0.00170 0.00445 0.00189 0.00363 -0.00035 -0.00034 20 0.00192 -0.00502 -0.00214 0.00321 0.00048 -0.00026 21 0.00441 0.00929 0.00337 0.00194 0.00673 0.00790 22 -0.00013 0.00302 0.00195 -0.00044 -0.00328 -0.00182 23 0.00442 0.00891 0.00313 -0.00212 0.00707 -0.00794 24 0.02505 0.00449 0.00064 0.00014 -0.00985 0.00007 25 -0.00642 0.01482 0.00908 0.01680 -0.00497 0.01672 26 0.00720 -0.01675 -0.01029 0.01474 0.00601 0.01474 27 0.00951 0.02298 0.00799 0.00425 0.01804 0.00633 28 -0.01304 0.00851 0.00836 -0.00110 0.00258 -0.00154 29 0.01112 0.02199 0.00700 -0.00469 0.01768 -0.00639 30 -0.01407 0.04936 0.01274 0.00003 -0.00377 0.00000 31 -0.02170 0.07711 0.01934 0.00005 -0.00552 0.00000 32 -0.15417 0.08431 0.05501 -0.00148 0.11906 -0.00045 33 -0.03671 0.08902 0.05093 0.13682 -0.07759 0.07493 34 0.04141 -0.10031 -0.05772 0.11926 0.09103 0.06596 35 0.07811 -0.26256 -0.06231 -0.00010 0.01848 0.00002 36 -0.22679 0.11735 0.08289 -0.00225 0.18113 -0.00069 37 -0.04852 0.12213 0.07499 0.20337 -0.11385 0.11102 38 0.05473 -0.13761 -0.08498 0.17728 0.13362 0.09772 39 0.09548 -0.27028 -0.05258 -0.00062 0.03136 -0.00004 40 -0.12029 0.05329 0.05500 -0.00175 0.13734 -0.00044 41 -0.01092 0.06915 0.05250 0.15908 -0.08879 0.08579 42 0.01231 -0.07786 -0.05950 0.13880 0.10423 0.07547 43 -0.03027 0.02089 0.02538 -0.00015 -0.00427 -0.00031 44 0.01366 0.00308 -0.00109 0.00029 -0.02188 0.00004 45 -0.00676 0.00858 0.00299 -0.02160 0.00706 0.00434 46 0.00760 -0.00969 -0.00334 -0.01890 -0.00854 0.00390 47 0.00139 -0.00328 -0.00135 -0.00006 0.00476 -0.00000 48 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-0.05308 -0.00671 -0.00696 0.01963 -0.10533 -0.02758 126 0.05988 0.00755 0.00784 -0.02214 0.11881 0.03109 127 -0.07769 0.00067 0.00909 0.00799 -0.05302 0.00984 128 0.13542 0.02911 -0.02788 0.04575 -0.11509 -0.06199 129 -0.71430 0.02002 -0.05063 -0.00491 -0.78668 0.03357 130 0.12467 -0.02055 -0.16602 0.01176 0.22081 -0.02333 131 0.01654 -0.00185 -0.00206 -0.01370 -0.01064 -0.00011 132 0.01403 -0.00137 0.00258 0.00476 -0.01574 0.00101 133 0.04405 0.00944 0.00043 0.00236 -0.04871 -0.00180 134 -0.03435 -0.01769 -0.03227 0.00516 -0.04011 -0.03125 135 -0.01681 -0.01607 -0.01650 -0.01397 -0.04413 -0.03328 136 -0.08392 -0.00763 -0.01911 0.02007 -0.16564 -0.03849 137 -0.07769 0.00068 0.00909 0.00799 -0.05302 0.00984 138 0.13538 0.02921 -0.02787 0.04574 -0.11513 -0.06185 139 -0.71431 0.02012 -0.05066 -0.00494 -0.78668 0.03372 140 0.12468 -0.02047 -0.16603 0.01161 0.22083 -0.02326 141 0.01654 -0.00184 -0.00206 -0.01370 -0.01065 -0.00011 142 -0.04541 -0.00922 -0.00073 -0.00291 0.05025 0.00166 143 -0.00864 0.00249 -0.00252 -0.00444 0.00979 -0.00122 144 -0.03436 -0.01767 -0.03228 0.00513 -0.04013 -0.03121 145 0.08533 0.00948 0.02095 -0.01825 0.16973 0.04217 146 0.00664 0.01502 0.01410 0.01627 0.02397 0.02842 145 146 ----------- ----------- 1 0.00349 0.00207 2 -0.00256 0.00407 3 -0.00265 -0.00611 4 0.00049 0.00975 5 -0.00055 -0.01100 6 0.05627 -0.17048 7 0.02477 0.04765 8 0.00357 -0.03538 9 -0.00402 0.03992 10 -0.08541 -0.12531 11 0.05438 0.04105 12 0.00322 0.10528 13 -0.00362 -0.11874 14 0.96841 0.13404 15 0.10172 0.05579 16 -0.02871 -0.04448 17 0.03241 0.05031 18 0.04710 0.08740 19 -0.00541 -0.01879 20 0.00611 0.02121 21 -0.00040 0.00138 22 0.00084 0.00128 23 -0.00050 0.00122 24 0.08210 0.04310 25 -0.01806 0.00123 26 0.02038 -0.00132 27 0.05809 -0.05359 28 0.00530 -0.07827 29 0.05746 -0.04413 30 1.36345 2.35976 31 -2.18763 -3.81487 32 -0.01083 0.01601 33 -0.00139 0.02372 34 0.00157 -0.02677 35 2.97100 4.35204 36 0.01879 -0.07822 37 -0.00255 -0.08705 38 0.00288 0.09822 39 1.34716 7.58369 40 -0.22786 0.45383 41 -0.15811 0.36971 42 0.17840 -0.41717 43 -1.48493 0.33876 44 0.02096 0.47068 45 -0.07873 0.34595 46 0.08884 -0.39038 47 -1.17945 -2.08345 48 0.01806 -0.00692 49 -0.02037 0.00781 50 -1.19930 -2.09875 51 -0.01049 0.00653 52 -1.19803 -2.09955 53 -1.13059 -2.44520 54 -0.02030 0.03127 55 0.02290 -0.03528 56 -1.07185 -2.39239 57 0.00181 -0.02947 58 -1.07207 -2.38882 59 -0.01636 0.00828 60 0.01435 -0.02642 61 -0.00366 -0.02700 62 0.00127 -0.01896 63 -0.00143 0.02140 64 -0.16635 0.46111 65 -0.13932 0.06703 66 -0.10463 0.04330 67 0.11805 -0.04886 68 0.70554 -0.21251 69 -0.92247 2.77210 70 -0.57008 1.75898 71 0.64323 -1.98468 72 0.55831 0.15068 73 0.14828 -0.21074 74 0.09352 -0.13281 75 -0.10552 0.14985 76 -0.13031 -0.02866 77 -0.16710 -0.00968 78 0.18854 0.01092 79 -0.04864 -0.02481 80 0.11694 0.00291 81 -0.06280 -0.02516 82 -0.11315 0.19769 83 0.32324 0.16866 84 -0.36472 -0.19030 85 -0.20095 0.17231 86 -0.27478 -0.14965 87 -0.16769 0.19042 88 2.34899 -1.36915 89 -3.76577 2.21288 90 0.00027 0.01940 91 0.00119 0.01187 92 -0.00134 -0.01339 93 4.60727 -2.29756 94 -0.00050 -0.07297 95 -0.00439 -0.04465 96 0.00496 0.05038 97 5.59621 -6.28007 98 -0.29364 0.74286 99 -0.20573 0.40943 100 0.23214 -0.46196 101 -1.02783 -0.91204 102 -0.02896 0.40443 103 -0.01859 0.24747 104 0.02097 -0.27922 105 -2.03986 1.22301 106 0.00975 0.01641 107 -0.01100 -0.01851 108 -2.04904 1.20956 109 -0.00503 -0.00813 110 -2.04843 1.21054 111 -2.08145 1.47015 112 0.10272 -0.06201 113 -0.11590 0.06996 114 -2.11677 1.52401 115 -0.07891 0.02886 116 -2.10722 1.52052 117 0.00034 -0.01506 118 0.01345 0.08783 119 -0.07653 0.22333 120 -0.14974 -0.11563 121 -0.00831 -0.02027 122 0.00221 -0.00476 123 -0.00250 0.00536 124 -0.02087 0.00512 125 -0.00829 0.01870 126 0.00934 -0.02109 127 0.00931 0.01072 128 -0.02742 0.06749 129 -0.06422 -0.01976 130 -0.18296 0.00102 131 0.00085 -0.00935 132 0.00279 0.00551 133 0.00151 0.00555 134 -0.03660 0.00175 135 -0.01538 -0.01724 136 -0.02150 0.02628 137 0.00931 0.01072 138 -0.02741 0.06749 139 -0.06424 -0.01980 140 -0.18295 0.00084 141 0.00085 -0.00935 142 -0.00183 -0.00617 143 -0.00259 -0.00480 144 -0.03661 0.00171 145 0.02319 -0.02403 146 0.01270 0.02025 center of mass -------------- x = 0.18373156 y = 0.02872317 z = -0.03240042 moments of inertia (a.u.) ------------------ 105.413225127586 -94.138772736109 106.208767097972 -94.138772736109 377.489377717544 46.334843679296 106.208767097972 46.334843679296 366.277635921344 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -15.000000 -15.000000 31.000000 1 1 0 0 -1.335619 -0.667809 -0.667809 0.000000 1 0 1 0 -0.201652 -0.100826 -0.100826 -0.000000 1 0 0 1 0.227301 0.113650 0.113650 -0.000000 2 2 0 0 -8.200638 -94.308722 -94.308722 180.416805 2 1 1 0 0.853326 -24.799023 -24.799023 50.451372 2 1 0 1 -0.957825 27.980876 27.980876 -56.919577 2 0 2 0 -14.261889 -20.633474 -20.633474 27.005059 2 0 1 1 0.102600 11.908326 11.908326 -23.714052 2 0 0 2 -14.284768 -23.513855 -23.513855 32.742942 Task times cpu: 30.0s wall: 30.2s 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-b3lyp-141380.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 15 is plotted max element 0.39891852659675431 Task times cpu: 1.9s wall: 2.0s 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-b3lyp-141380.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 16 is plotted max element 0.34486462353820646 Task times cpu: 1.9s wall: 1.9s 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: 262 262 4650 1094 1853 0 0 1920 number of processes/call -2.68e+14 -6.71e+15 6.46e+12 0.00e+00 0.00e+00 bytes total: 6.41e+07 9.37e+06 3.03e+07 0.00e+00 0.00e+00 1.54e+04 bytes remote: 6.01e+07 8.04e+06 2.88e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 306872 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 80120 29367800 maximum total K-bytes 81 29368 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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, 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: 34.6s wall: 35.0s # MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME