nwout file for Id=81121 bylaska@archive.emsl.pnl.gov:chemdb2/35/73/nwchemarrows-2025-5-13-20-4-189824.out-957535-2025-5-14-3:40:8 argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/nwchemarrows-2025-5-13-20-4-189824.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189824 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189824 ######################### START NWCHEM INPUT DECK - NWJOB 189824 ######################## # # NWChemJobId: 682297575ce1fd87a5bed75f # # NWChem Input Generation (tnt_submit5) - The current time is Mon May 12 17:50:14 2025 # - adding tag osmiles:CC(=C)Cl:osmiles to input deck. # # - pubchem_synonyms = ['2-Chloropropene', '557-98-2', 'Isopropenyl chloride', '2-chloroprop-1-ene', '2-CHLORO-1-PROPENE', '1-Propene, 2-chloro-', '2-Chloropropylene', 'Propene, 2-chloro-', 'beta-Chloropropene', 'beta-Chloropropylene', '.beta.-Chloroprop # # - queue_number = 189824 # - mformula = C3Cl1H5 # - name = C(=C)(C)Cl # - smiles = CC(=C)Cl # - csmiles = CC(=C)Cl # - InChI = InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 # - InChIKey = PNLQPWWBHXMFCA-UHFFFAOYSA-N # - pubchem_cid = 11203 # - pubchem_smiles = CC(=C)Cl # - pubchem_iupac = 2-chloroprop-1-ene # - pubchem_synonym0 = 2-Chloropropene # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # H # # H H # # # | # | \ / # | \ / # | \ / # | \ / # | | | # | \ / # | \ / # |__ \ / # _ \_ _ # _/_ \__ _/ \_ # _/ \__ \__ __/ \_ # __/ \_ \_ _/ \__ # _/ \__ \__ __/ \_ # __/ \__ \_ __/ \__ # \_ \_ _/ # H \__ __/ H # \_| # | # | # | # | # | # | # | # | # | # # # # Cl # # # # # title "swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1" #machinejob:Shirky #vtag= osmiles:CC(=C)Cl:osmiles echo start dft-pbe0-189824 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -1.633473 0.209303 -0.287849 C -0.143827 0.263484 -0.362363 C 0.586196 0.912767 -1.255312 Cl 0.663547 -0.664892 0.914415 H -2.070926 0.795754 -1.094383 H -1.987846 0.602377 0.665848 H -1.987845 -0.819123 -0.367759 H 0.094769 1.479109 -2.034191 H 1.664607 0.900262 -1.238115 end basis "ao basis" cartesian print C library "6-311++G(2d,2p)" Cl library "6-311++G(2d,2p)" H library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.635000 1.635000 1.750000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-189824.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 20 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-189824.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 21 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 189824 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 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 = bsc120c-pg0-8 program = /opt/nwchem/bin/nwchem date = Wed May 14 10:01:04 2025 compiled = Sun_Oct_20_01:57:29_2024 source = /nwchem nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-1251-g8b10b93970 ga revision = v5.8.2-185-g339b4f1e use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/nwchemarrows-2025-5-13-20-4-189824.nw prefix = dft-pbe0-189824. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847642 doubles = 738.9 Mbytes stack = 96847643 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036796 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189824 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189824 NWChem Input Module ------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 ------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.62963385 0.21008953 -0.28893178 2 C 6.0000 -0.13998785 0.26427053 -0.36344578 3 C 6.0000 0.59003515 0.91355353 -1.25639478 4 Cl 17.0000 0.66738615 -0.66410548 0.91333223 5 H 1.0000 -2.06708685 0.79654053 -1.09546578 6 H 1.0000 -1.98400685 0.60316353 0.66476523 7 H 1.0000 -1.98400585 -0.81833648 -0.36884178 8 H 1.0000 0.09860815 1.47989553 -2.03527378 9 H 1.0000 1.66844615 0.90104853 -1.23919778 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 148.5546891840 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.49249 2 Stretch 1 5 1.08894 3 Stretch 1 6 1.09070 4 Stretch 1 7 1.09070 5 Stretch 2 3 1.32358 6 Stretch 2 4 1.77310 7 Stretch 3 8 1.08116 8 Stretch 3 9 1.07862 9 Bend 1 2 3 127.01264 10 Bend 1 2 4 113.54808 11 Bend 2 1 5 110.14696 12 Bend 2 1 6 110.78465 13 Bend 2 1 7 110.78460 14 Bend 2 3 8 119.49115 15 Bend 2 3 9 122.34404 16 Bend 3 2 4 119.43928 17 Bend 5 1 6 108.84548 18 Bend 5 1 7 108.84555 19 Bend 6 1 7 107.35615 20 Bend 8 3 9 118.16482 21 Torsion 1 2 3 8 0.00010 22 Torsion 1 2 3 9 -180.00000 23 Torsion 3 2 1 5 -0.00011 24 Torsion 3 2 1 6 -120.48238 25 Torsion 3 2 1 7 120.48222 26 Torsion 4 2 1 5 180.00000 27 Torsion 4 2 1 6 59.51770 28 Torsion 4 2 1 7 -59.51771 29 Torsion 4 2 3 8 -180.00000 30 Torsion 4 2 3 9 -0.00000 XYZ format geometry ------------------- 9 geometry C -1.62963385 0.21008953 -0.28893178 C -0.13998785 0.26427053 -0.36344578 C 0.59003515 0.91355353 -1.25639478 Cl 0.66738615 -0.66410548 0.91333223 H -2.06708685 0.79654053 -1.09546578 H -1.98400685 0.60316353 0.66476523 H -1.98400585 -0.81833648 -0.36884178 H 0.09860815 1.47989553 -2.03527378 H 1.66844615 0.90104853 -1.23919778 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.82040 | 1.49249 3 C | 2 C | 2.50120 | 1.32358 4 Cl | 2 C | 3.35068 | 1.77310 5 H | 1 C | 2.05780 | 1.08894 6 H | 1 C | 2.06112 | 1.09070 7 H | 1 C | 2.06112 | 1.09070 8 H | 3 C | 2.04309 | 1.08116 9 H | 3 C | 2.03830 | 1.07862 ------------------------------------------------------------------------------ number of included internuclear distances: 8 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 5 H | 110.15 2 C | 1 C | 6 H | 110.78 2 C | 1 C | 7 H | 110.78 5 H | 1 C | 6 H | 108.85 5 H | 1 C | 7 H | 108.85 6 H | 1 C | 7 H | 107.36 1 C | 2 C | 3 C | 127.01 1 C | 2 C | 4 Cl | 113.55 3 C | 2 C | 4 Cl | 119.44 2 C | 3 C | 8 H | 119.49 2 C | 3 C | 9 H | 122.34 8 H | 3 C | 9 H | 118.16 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== library name resolved from: environment 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 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "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 -1.62963385 0.21008953 -0.28893178 2 C 6.0000 -0.13998785 0.26427053 -0.36344578 3 C 6.0000 0.59003515 0.91355353 -1.25639478 4 Cl 17.0000 0.66738615 -0.66410548 0.91333223 5 H 1.0000 -2.06708685 0.79654053 -1.09546578 6 H 1.0000 -1.98400685 0.60316353 0.66476523 7 H 1.0000 -1.98400585 -0.81833648 -0.36884178 8 H 1.0000 0.09860815 1.47989553 -2.03527378 9 H 1.0000 1.66844615 0.90104853 -1.23919778 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 148.5546891840 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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: -574.98449219 Non-variational initial energy ------------------------------ Total energy = -577.143716 1-e energy = -1083.360001 2-e energy = 357.661596 HOMO = -0.297079 LUMO = 0.015859 Time after variat. SCF: 3.1 Time prior to 1st pass: 3.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2111752923 -7.26D+02 5.10D-03 8.95D-01 3.6 d= 0,ls=0.0,diis 2 -577.2038623688 7.31D-03 8.89D-03 4.97D-01 3.8 d= 0,ls=0.0,diis 3 -577.2335672595 -2.97D-02 2.74D-03 2.23D-01 4.1 d= 0,ls=0.0,diis 4 -577.2614169156 -2.78D-02 4.38D-04 2.94D-03 4.3 d= 0,ls=0.0,diis 5 -577.2617545824 -3.38D-04 2.43D-04 4.73D-04 4.5 Resetting Diis d= 0,ls=0.0,diis 6 -577.2618161948 -6.16D-05 4.91D-05 7.80D-06 4.7 d= 0,ls=0.0,diis 7 -577.2618169901 -7.95D-07 1.05D-05 9.09D-07 5.0 d= 0,ls=0.0,diis 8 -577.2618169709 1.92D-08 4.64D-06 1.06D-06 5.2 Total DFT energy = -577.261816970896 One electron energy = -1086.896960839661 Coulomb energy = 407.137279730592 Exchange-Corr. energy = -46.056825045845 Nuclear repulsion energy = 148.554689184019 Numeric. integr. density = 39.999995955554 Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017279D+02 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411802 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.030089D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565150 2 C s 31 0.455259 2 C s 39 0.057115 2 C s 43 -0.050683 2 C s 72 0.028370 3 C s Vector 3 Occ=2.000000D+00 E=-1.023655D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565109 1 C s 2 0.455048 1 C s 10 0.052121 1 C s 6 0.029426 1 C s Vector 4 Occ=2.000000D+00 E=-1.022925D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455126 3 C s 68 0.049298 3 C s 64 0.031090 3 C s Vector 5 Occ=2.000000D+00 E=-9.537093D+00 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609817 4 Cl s 90 0.503306 4 Cl s 89 -0.328086 4 Cl s 88 -0.121797 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.273630D+00 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.885805 4 Cl pz 95 -0.644090 4 Cl py 94 0.561833 4 Cl px 99 0.237844 4 Cl pz 98 -0.172942 4 Cl py 97 0.150855 4 Cl px 102 0.039020 4 Cl pz 101 -0.028372 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.264631D+00 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996041 4 Cl py 96 0.724245 4 Cl pz 98 0.267372 4 Cl py 99 0.194413 4 Cl pz 101 0.042969 4 Cl py 102 0.031244 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.264159D+00 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.095767 4 Cl px 96 -0.454641 4 Cl pz 95 0.330579 4 Cl py 97 0.294138 4 Cl px 99 -0.122041 4 Cl pz 98 0.088739 4 Cl py 100 0.047224 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.003415D-01 MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.508283 4 Cl s 35 0.299710 2 C s 91 -0.284356 4 Cl s 93 0.186868 4 Cl s 90 -0.154448 4 Cl s 64 0.133453 3 C s 6 0.131300 1 C s 109 0.128775 4 Cl s 14 -0.126341 1 C s 31 -0.106039 2 C s Vector 10 Occ=2.000000D+00 E=-7.917362D-01 MO Center= -1.3D-01, 8.3D-02, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.467814 4 Cl s 91 -0.258206 4 Cl s 6 -0.232414 1 C s 64 -0.216582 3 C s 35 -0.207102 2 C s 93 0.190958 4 Cl s 90 -0.140293 4 Cl s 14 -0.135642 1 C s 109 0.121684 4 Cl s 2 0.087109 1 C s Vector 11 Occ=2.000000D+00 E=-7.330427D-01 MO Center= -6.1D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.334647 1 C s 64 -0.324810 3 C s 36 -0.121649 2 C px 2 -0.120775 1 C s 72 -0.119285 3 C s 60 0.113962 3 C s 10 0.101740 1 C s 68 -0.094442 3 C s 32 -0.084085 2 C px 1 -0.080446 1 C s Vector 12 Occ=2.000000D+00 E=-5.672983D-01 MO Center= 8.8D-03, 4.1D-01, -5.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.342181 2 C s 64 -0.209602 3 C s 92 -0.193618 4 Cl s 93 -0.146372 4 Cl s 7 0.124668 1 C px 105 -0.120171 4 Cl pz 6 -0.119492 1 C s 91 0.110939 4 Cl s 156 -0.109672 8 H s 31 -0.104956 2 C s Vector 13 Occ=2.000000D+00 E=-4.961416D-01 MO Center= 8.5D-02, 3.6D-01, -4.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.191349 3 C px 166 0.183186 9 H s 105 -0.156076 4 Cl pz 93 -0.146986 4 Cl s 61 0.139036 3 C px 92 -0.123446 4 Cl s 38 0.115297 2 C pz 104 0.113487 4 Cl py 165 0.112100 9 H s 9 0.105885 1 C pz Vector 14 Occ=2.000000D+00 E=-4.719721D-01 MO Center= -3.7D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.232799 3 C s 36 0.177607 2 C px 67 0.172739 3 C pz 7 -0.164510 1 C px 156 -0.164214 8 H s 103 0.147715 4 Cl px 126 0.130152 5 H s 66 -0.125602 3 C py 32 0.122207 2 C px 63 0.121503 3 C pz Vector 15 Occ=2.000000D+00 E=-4.526675D-01 MO Center= -1.4D+00, 8.6D-02, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.213130 1 C py 136 0.186415 6 H s 146 -0.186415 7 H s 9 0.154972 1 C pz 4 0.146586 1 C py 12 0.125033 1 C py 135 0.122691 6 H s 145 -0.122691 7 H s 37 0.117817 2 C py 5 0.106586 1 C pz Vector 16 Occ=2.000000D+00 E=-4.086573D-01 MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.196992 5 H s 9 0.194823 1 C pz 65 -0.149409 3 C px 8 -0.141660 1 C py 5 0.135500 1 C pz 166 -0.132069 9 H s 125 -0.126680 5 H s 136 0.126466 6 H s 146 0.126466 7 H s 13 0.119998 1 C pz Vector 17 Occ=2.000000D+00 E=-3.885505D-01 MO Center= 1.6D-01, 3.1D-01, -4.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.242937 4 Cl pz 104 -0.176645 4 Cl py 7 0.155495 1 C px 156 -0.156097 8 H s 96 -0.155259 4 Cl pz 36 -0.149498 2 C px 14 0.147322 1 C s 65 0.141265 3 C px 166 0.126308 9 H s 108 0.115527 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.588751D-01 MO Center= 1.4D-01, -3.1D-01, 4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.370327 4 Cl py 105 0.269274 4 Cl pz 95 -0.222777 4 Cl py 107 0.213963 4 Cl py 96 -0.161986 4 Cl pz 101 0.162663 4 Cl py 108 0.155577 4 Cl pz 102 0.118276 4 Cl pz 37 0.116301 2 C py 136 -0.101953 6 H s Vector 19 Occ=2.000000D+00 E=-3.229468D-01 MO Center= 5.3D-01, -5.5D-01, 7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.621567 3 C s 103 0.501588 4 Cl px 106 0.330977 4 Cl px 14 -0.305673 1 C s 94 -0.304712 4 Cl px 44 -0.262320 2 C px 43 -0.248536 2 C s 100 0.226897 4 Cl px 46 0.204141 2 C pz 105 -0.193225 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.714355D-01 MO Center= 3.2D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.264033 4 Cl py 66 -0.214717 3 C py 105 0.191985 4 Cl pz 107 0.189054 4 Cl py 70 -0.185692 3 C py 37 -0.175977 2 C py 67 -0.156126 3 C pz 95 -0.156559 4 Cl py 41 -0.144845 2 C py 62 -0.137646 3 C py Vector 21 Occ=0.000000D+00 E=-7.929282D-03 MO Center= 1.6D-01, 5.7D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.684396 2 C py 74 -0.602350 3 C py 46 0.497641 2 C pz 138 -0.461119 6 H s 148 0.461125 7 H s 75 -0.437982 3 C pz 41 0.363417 2 C py 70 -0.288289 3 C py 42 0.264249 2 C pz 37 0.241594 2 C py Vector 22 Occ=0.000000D+00 E=-7.214119D-04 MO Center= -1.4D+00, 7.2D-01, -9.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.247081 1 C s 43 -4.171733 2 C s 72 1.827127 3 C s 158 -1.337534 8 H s 128 -1.214632 5 H s 44 1.111656 2 C px 138 -0.984465 6 H s 148 -0.984461 7 H s 15 0.576896 1 C px 109 0.571588 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.951801D-02 MO Center= -3.7D-01, -3.0D-02, 4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.093567 2 C s 109 -2.094792 4 Cl s 158 1.809656 8 H s 14 1.608752 1 C s 168 -1.358195 9 H s 72 -1.349253 3 C s 138 -1.340439 6 H s 148 -1.340441 7 H s 73 1.025883 3 C px 128 0.759466 5 H s Vector 24 Occ=0.000000D+00 E= 2.500161D-02 MO Center= 8.1D-01, 9.3D-01, -1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.552784 1 C s 72 -3.887718 3 C s 168 3.220554 9 H s 44 2.647913 2 C px 109 -2.024216 4 Cl s 73 -1.508633 3 C px 128 -1.233024 5 H s 138 -0.945152 6 H s 148 -0.945146 7 H s 43 -0.929901 2 C s Vector 25 Occ=0.000000D+00 E= 3.328028D-02 MO Center= 1.7D-01, 6.7D-02, -9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.186635 1 C s 109 -6.838155 4 Cl s 44 6.465815 2 C px 43 -6.243878 2 C s 46 4.413413 2 C pz 73 -4.357844 3 C px 72 4.320823 3 C s 158 -3.904226 8 H s 168 3.246957 9 H s 45 -3.209100 2 C py Vector 26 Occ=0.000000D+00 E= 4.770202D-02 MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.456099 6 H s 148 -3.456098 7 H s 16 -1.051187 1 C py 17 -0.764345 1 C pz 45 0.290137 2 C py 137 -0.212293 6 H s 147 0.212295 7 H s 46 0.210957 2 C pz 70 -0.142408 3 C py 136 -0.112530 6 H s Vector 27 Occ=0.000000D+00 E= 5.641271D-02 MO Center= -7.5D-01, 7.7D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.451881 2 C s 14 -6.112212 1 C s 158 -4.446407 8 H s 128 4.025506 5 H s 168 3.739361 9 H s 72 -3.383520 3 C s 15 -1.958256 1 C px 75 -1.723643 3 C pz 73 -1.434203 3 C px 17 1.411884 1 C pz Vector 28 Occ=0.000000D+00 E= 6.248955D-02 MO Center= -6.8D-01, 6.9D-01, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.798243 2 C s 72 -15.475973 3 C s 14 -10.935962 1 C s 46 -6.210887 2 C pz 109 5.851899 4 Cl s 45 4.516081 2 C py 73 4.250202 3 C px 15 -3.360246 1 C px 44 -3.293251 2 C px 128 -2.491354 5 H s Vector 29 Occ=0.000000D+00 E= 8.522144D-02 MO Center= -8.4D-01, -2.8D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.145031 3 C s 46 5.599473 2 C pz 14 -4.160890 1 C s 45 -4.071514 2 C py 109 -4.067213 4 Cl s 128 -3.525024 5 H s 17 -3.278873 1 C pz 44 -2.589739 2 C px 16 2.384158 1 C py 73 -1.937156 3 C px Vector 30 Occ=0.000000D+00 E= 8.881694D-02 MO Center= -3.6D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.544790 6 H s 148 -2.544778 7 H s 16 -2.029123 1 C py 17 -1.475448 1 C pz 74 -1.203185 3 C py 45 1.157564 2 C py 75 -0.874879 3 C pz 46 0.841738 2 C pz 137 0.744989 6 H s 147 -0.744986 7 H s Vector 31 Occ=0.000000D+00 E= 9.775806D-02 MO Center= 1.8D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.612728 1 C py 17 1.172653 1 C pz 111 -0.999482 4 Cl py 112 -0.726749 4 Cl pz 138 -0.716056 6 H s 148 0.716062 7 H s 45 -0.545431 2 C py 137 -0.521329 6 H s 147 0.521333 7 H s 107 0.484180 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.088369D-01 MO Center= 1.9D-01, 2.8D-01, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 26.422250 1 C s 72 -16.320189 3 C s 44 14.930122 2 C px 43 -11.144203 2 C s 15 7.360794 1 C px 158 -7.236377 8 H s 75 -5.460414 3 C pz 46 -5.256692 2 C pz 168 4.591752 9 H s 74 3.970397 3 C py Vector 33 Occ=0.000000D+00 E= 1.145108D-01 MO Center= -2.4D-01, 2.0D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -28.172890 3 C s 43 27.982771 2 C s 44 9.993666 2 C px 75 -6.379108 3 C pz 128 4.994182 5 H s 46 -4.798661 2 C pz 74 4.638390 3 C py 109 -4.421868 4 Cl s 73 4.051036 3 C px 14 3.561911 1 C s Vector 34 Occ=0.000000D+00 E= 1.291911D-01 MO Center= -1.7D+00, 2.0D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.631921 1 C s 44 5.701619 2 C px 109 -3.943272 4 Cl s 138 -3.669337 6 H s 148 -3.669345 7 H s 168 -2.213851 9 H s 75 -2.191322 3 C pz 128 -1.897362 5 H s 74 1.593364 3 C py 46 1.583714 2 C pz Vector 35 Occ=0.000000D+00 E= 1.348392D-01 MO Center= -2.7D-01, 7.7D-02, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.795995 6 H s 148 -4.795971 7 H s 16 -3.987725 1 C py 17 -2.899604 1 C pz 45 1.479626 2 C py 111 -1.436036 4 Cl py 137 1.222761 6 H s 147 -1.222757 7 H s 46 1.075984 2 C pz 112 -1.044161 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.391913D-01 MO Center= -1.3D-01, 1.9D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.639955 1 C s 72 -12.916802 3 C s 15 5.104756 1 C px 44 4.354205 2 C px 75 -2.744508 3 C pz 73 2.482868 3 C px 43 -2.028459 2 C s 74 1.995598 3 C py 46 -1.771161 2 C pz 68 1.587294 3 C s Vector 37 Occ=0.000000D+00 E= 1.510351D-01 MO Center= 1.2D+00, 5.4D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.242096 3 C s 43 -10.958664 2 C s 44 -10.865344 2 C px 14 -10.685038 1 C s 109 9.388621 4 Cl s 168 -7.173175 9 H s 73 5.703096 3 C px 75 5.319664 3 C pz 46 -4.509280 2 C pz 74 -3.868053 3 C py Vector 38 Occ=0.000000D+00 E= 1.549171D-01 MO Center= 1.1D-01, 1.1D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.414937 8 H s 44 -5.727559 2 C px 75 4.876055 3 C pz 72 -4.647407 3 C s 43 3.854086 2 C s 74 -3.545488 3 C py 14 -3.481712 1 C s 46 -3.296256 2 C pz 45 2.396776 2 C py 15 -2.352212 1 C px Vector 39 Occ=0.000000D+00 E= 1.579052D-01 MO Center= -1.5D-01, 4.0D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.793964 3 C px 14 -8.599689 1 C s 44 -8.219544 2 C px 43 7.997624 2 C s 168 -7.720446 9 H s 109 7.455422 4 Cl s 72 -6.429789 3 C s 46 -6.119713 2 C pz 128 5.631943 5 H s 158 4.666783 8 H s Vector 40 Occ=0.000000D+00 E= 1.583555D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.699010 2 C py 46 3.416193 2 C pz 74 -2.062605 3 C py 75 -1.499638 3 C pz 111 -1.446508 4 Cl py 16 -1.208524 1 C py 112 -1.051956 4 Cl pz 138 -1.037800 6 H s 148 1.037660 7 H s 17 -0.878441 1 C pz Vector 41 Occ=0.000000D+00 E= 1.676585D-01 MO Center= -4.5D-01, 4.7D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.097445 2 C s 72 -19.862025 3 C s 128 9.442345 5 H s 158 -8.829478 8 H s 44 7.679542 2 C px 75 -7.204256 3 C pz 46 -6.799422 2 C pz 17 5.761198 1 C pz 74 5.238391 3 C py 45 4.943990 2 C py Vector 42 Occ=0.000000D+00 E= 1.863242D-01 MO Center= -8.8D-01, 6.7D-01, -9.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.491221 3 C s 43 -25.220509 2 C s 46 7.921964 2 C pz 44 -7.780045 2 C px 45 -5.760242 2 C py 75 4.354504 3 C pz 128 -3.588533 5 H s 74 -3.166254 3 C py 168 -2.445281 9 H s 14 -2.259728 1 C s Vector 43 Occ=0.000000D+00 E= 1.911734D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.020205 6 H s 148 -4.020196 7 H s 16 -2.238624 1 C py 45 2.063644 2 C py 137 -2.043860 6 H s 147 2.043889 7 H s 17 -1.627689 1 C pz 46 1.500220 2 C pz 12 1.477507 1 C py 13 1.074343 1 C pz Vector 44 Occ=0.000000D+00 E= 2.028455D-01 MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -61.050702 2 C s 14 56.240614 1 C s 72 30.490483 3 C s 44 24.858265 2 C px 109 -21.677399 4 Cl s 46 16.578907 2 C pz 15 13.036501 1 C px 45 -12.054895 2 C py 73 -11.512092 3 C px 158 -5.501312 8 H s Vector 45 Occ=0.000000D+00 E= 2.227146D-01 MO Center= 5.2D-02, 4.1D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 96.567028 3 C s 14 -66.213830 1 C s 44 -44.055979 2 C px 43 -28.452786 2 C s 46 28.295964 2 C pz 45 -20.574631 2 C py 75 16.921928 3 C pz 15 -16.365021 1 C px 74 -12.304307 3 C py 73 -10.114010 3 C px Vector 46 Occ=0.000000D+00 E= 2.358982D-01 MO Center= -1.9D-02, 4.1D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.875930 3 C s 43 -42.822090 2 C s 44 -32.113568 2 C px 14 -28.348134 1 C s 75 14.094341 3 C pz 46 11.104121 2 C pz 109 10.807301 4 Cl s 74 -10.248316 3 C py 15 -8.195888 1 C px 45 -8.074042 2 C py Vector 47 Occ=0.000000D+00 E= 2.449649D-01 MO Center= -5.8D-02, 7.2D-02, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.894589 2 C s 109 -21.266270 4 Cl s 72 -15.625450 3 C s 44 8.468301 2 C px 112 4.883224 4 Cl pz 93 3.777469 4 Cl s 73 3.714447 3 C px 111 -3.550709 4 Cl py 158 3.328332 8 H s 46 2.987160 2 C pz Vector 48 Occ=0.000000D+00 E= 2.985542D-01 MO Center= -1.4D+00, 2.9D-02, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.088267 1 C s 109 -11.124518 4 Cl s 10 5.946134 1 C s 46 5.573678 2 C pz 137 -5.309433 6 H s 147 -5.309431 7 H s 72 4.330285 3 C s 39 -4.227375 2 C s 45 -4.052762 2 C py 127 -3.629731 5 H s Vector 49 Occ=0.000000D+00 E= 3.402106D-01 MO Center= 1.2D-01, 3.3D-01, -4.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.661234 1 C s 44 13.327125 2 C px 43 -9.699370 2 C s 109 -9.186098 4 Cl s 73 -8.973448 3 C px 46 5.942541 2 C pz 10 5.173350 1 C s 168 4.661447 9 H s 45 -4.320974 2 C py 75 -4.103768 3 C pz Vector 50 Occ=0.000000D+00 E= 3.572490D-01 MO Center= 2.3D-01, 7.3D-01, -1.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.394184 1 C s 44 24.358605 2 C px 109 -12.124538 4 Cl s 72 -10.581117 3 C s 73 -9.220376 3 C px 75 -9.150431 3 C pz 158 -9.077755 8 H s 39 -9.009313 2 C s 68 6.865178 3 C s 74 6.653499 3 C py Vector 51 Occ=0.000000D+00 E= 4.142235D-01 MO Center= -4.2D-01, -1.3D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.764608 1 C py 137 -1.600419 6 H s 147 1.600353 7 H s 17 1.283236 1 C pz 138 -1.194523 6 H s 148 1.194414 7 H s 136 0.714902 6 H s 146 -0.714865 7 H s 45 -0.630539 2 C py 120 0.473634 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.149047D-01 MO Center= 1.3D-01, 2.1D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.505918 3 C s 14 -23.148032 1 C s 44 -17.275857 2 C px 43 -11.039270 2 C s 46 9.822606 2 C pz 68 9.693217 3 C s 45 -7.142340 2 C py 10 -5.297236 1 C s 75 4.059752 3 C pz 15 -3.425325 1 C px Vector 53 Occ=0.000000D+00 E= 4.184261D-01 MO Center= 3.1D-01, -1.6D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.108265 3 C s 43 -7.579724 2 C s 44 -4.409932 2 C px 158 4.220839 8 H s 93 -4.174893 4 Cl s 168 -4.149221 9 H s 14 4.096418 1 C s 73 4.030213 3 C px 75 3.879346 3 C pz 46 3.680370 2 C pz Vector 54 Occ=0.000000D+00 E= 4.321727D-01 MO Center= -1.1D+00, -2.2D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.823972 2 C s 72 -21.417651 3 C s 14 -13.728670 1 C s 46 -7.452041 2 C pz 39 -6.074374 2 C s 73 5.666396 3 C px 45 5.418557 2 C py 109 5.101302 4 Cl s 44 -2.642030 2 C px 35 2.434525 2 C s Vector 55 Occ=0.000000D+00 E= 4.491709D-01 MO Center= -6.6D-01, -6.8D-02, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.975089 1 C py 17 1.436227 1 C pz 138 -1.391270 6 H s 148 1.391233 7 H s 45 -1.200461 2 C py 137 -1.172465 6 H s 147 1.172515 7 H s 46 -0.873138 2 C pz 120 -0.769240 4 Cl dxy 12 -0.566904 1 C py Vector 56 Occ=0.000000D+00 E= 4.504668D-01 MO Center= -3.6D-01, 2.0D-01, -2.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.958819 1 C s 43 -14.837263 2 C s 10 10.101401 1 C s 44 5.956215 2 C px 46 4.085545 2 C pz 109 -3.986103 4 Cl s 72 3.249661 3 C s 6 -3.057309 1 C s 45 -2.970660 2 C py 128 -2.895278 5 H s Vector 57 Occ=0.000000D+00 E= 4.510776D-01 MO Center= -3.6D-02, -2.8D-01, 3.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.978523 4 Cl py 111 -0.861571 4 Cl py 108 0.711527 4 Cl pz 137 -0.649746 6 H s 147 0.650047 7 H s 112 -0.626577 4 Cl pz 136 0.628460 6 H s 146 -0.628491 7 H s 12 -0.497829 1 C py 16 0.494053 1 C py Vector 58 Occ=0.000000D+00 E= 4.763859D-01 MO Center= -6.8D-02, 2.2D-01, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.884852 1 C s 43 -11.249722 2 C s 44 10.739461 2 C px 39 8.676942 2 C s 72 -7.011393 3 C s 10 -6.282507 1 C s 109 -5.587792 4 Cl s 15 4.534884 1 C px 35 -2.843761 2 C s 6 2.145095 1 C s Vector 59 Occ=0.000000D+00 E= 4.840209D-01 MO Center= 4.0D-01, -2.5D-01, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.404315 4 Cl py 108 1.021107 4 Cl pz 111 -0.834401 4 Cl py 137 0.820282 6 H s 147 -0.820300 7 H s 104 -0.665222 4 Cl py 112 -0.606723 4 Cl pz 105 -0.483699 4 Cl pz 138 0.413681 6 H s 148 -0.413682 7 H s Vector 60 Occ=0.000000D+00 E= 4.899107D-01 MO Center= 4.0D-01, -5.1D-02, 7.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.275781 2 C s 72 -12.277619 3 C s 14 -7.366220 1 C s 109 -5.132606 4 Cl s 168 4.949445 9 H s 73 -3.789582 3 C px 44 2.994061 2 C px 75 -2.650341 3 C pz 167 2.398077 9 H s 158 -2.369233 8 H s Vector 61 Occ=0.000000D+00 E= 5.108539D-01 MO Center= -3.0D-02, 1.2D-01, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.961092 1 C s 43 -7.110608 2 C s 44 6.698545 2 C px 15 3.307759 1 C px 68 -3.287128 3 C s 158 -3.101000 8 H s 10 3.050878 1 C s 128 2.783170 5 H s 109 -2.337088 4 Cl s 75 -1.858696 3 C pz Vector 62 Occ=0.000000D+00 E= 5.360080D-01 MO Center= -5.3D-01, 3.3D-01, -4.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.113409 3 C s 43 25.144271 2 C s 46 -9.683440 2 C pz 14 -9.431349 1 C s 109 9.416067 4 Cl s 39 -8.632771 2 C s 45 7.041051 2 C py 73 4.929130 3 C px 68 4.289288 3 C s 128 3.931733 5 H s Vector 63 Occ=0.000000D+00 E= 5.451967D-01 MO Center= -1.3D-01, 4.5D-01, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.834127 2 C py 16 -0.787902 1 C py 138 0.787967 6 H s 148 -0.787971 7 H s 12 0.757076 1 C py 46 0.606476 2 C pz 111 -0.605547 4 Cl py 17 -0.572891 1 C pz 70 -0.574373 3 C py 13 0.550474 1 C pz Vector 64 Occ=0.000000D+00 E= 5.459508D-01 MO Center= 4.2D-01, 9.2D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.122620 2 C s 14 -15.490534 1 C s 68 -10.717502 3 C s 44 -6.440421 2 C px 10 -5.877890 1 C s 72 -5.094551 3 C s 15 -4.020858 1 C px 73 3.850771 3 C px 64 3.793324 3 C s 46 -3.398102 2 C pz Vector 65 Occ=0.000000D+00 E= 5.602103D-01 MO Center= -1.3D+00, 1.7D-01, -2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.952652 6 H s 148 -2.952642 7 H s 12 2.745224 1 C py 137 -2.207970 6 H s 147 2.207997 7 H s 13 1.996108 1 C pz 16 -1.563745 1 C py 17 -1.137036 1 C pz 136 -0.908761 6 H s 146 0.908764 7 H s Vector 66 Occ=0.000000D+00 E= 5.701935D-01 MO Center= -1.2D+00, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.664757 1 C s 39 8.173662 2 C s 44 7.371296 2 C px 68 -6.827500 3 C s 10 5.931994 1 C s 43 -4.913423 2 C s 15 4.195035 1 C px 72 -3.272668 3 C s 109 -3.154535 4 Cl s 11 -2.874643 1 C px Vector 67 Occ=0.000000D+00 E= 5.822873D-01 MO Center= -9.9D-01, 5.7D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.762530 3 C s 43 -25.710157 2 C s 10 9.373046 1 C s 46 9.155438 2 C pz 45 -6.657125 2 C py 14 6.280054 1 C s 109 -5.248771 4 Cl s 127 -4.827437 5 H s 73 -3.948879 3 C px 68 -3.163260 3 C s Vector 68 Occ=0.000000D+00 E= 5.922439D-01 MO Center= 6.9D-01, 6.3D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.317200 3 C py 138 -1.133630 6 H s 148 1.133623 7 H s 71 0.957766 3 C pz 74 -0.891464 3 C py 16 0.762524 1 C py 41 -0.697978 2 C py 75 -0.648201 3 C pz 17 0.554454 1 C pz 45 0.551531 2 C py Vector 69 Occ=0.000000D+00 E= 6.272325D-01 MO Center= -5.4D-01, 2.7D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.616570 1 C py 137 -1.362986 6 H s 147 1.363104 7 H s 13 1.175411 1 C pz 45 -1.104839 2 C py 138 0.869261 6 H s 148 -0.869240 7 H s 46 -0.803231 2 C pz 136 -0.656471 6 H s 146 0.656464 7 H s Vector 70 Occ=0.000000D+00 E= 6.307607D-01 MO Center= -5.8D-01, 7.6D-02, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.199508 4 Cl s 93 -7.450031 4 Cl s 10 6.316767 1 C s 44 -5.061572 2 C px 39 -4.519646 2 C s 46 -3.986062 2 C pz 72 -3.906656 3 C s 45 2.898326 2 C py 92 2.833772 4 Cl s 137 -2.787709 6 H s Vector 71 Occ=0.000000D+00 E= 6.496951D-01 MO Center= -7.0D-02, -1.6D-01, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 17.600077 4 Cl s 10 -12.565981 1 C s 39 12.290527 2 C s 14 -11.200853 1 C s 93 -9.079657 4 Cl s 46 -6.894140 2 C pz 43 -6.163917 2 C s 45 5.012892 2 C py 137 3.836701 6 H s 147 3.836688 7 H s Vector 72 Occ=0.000000D+00 E= 6.788656D-01 MO Center= 5.2D-01, 9.1D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.339666 1 C s 44 21.209393 2 C px 109 -15.616301 4 Cl s 43 -14.853236 2 C s 73 -12.705710 3 C px 46 9.412359 2 C pz 10 8.905769 1 C s 45 -6.844817 2 C py 158 -6.558590 8 H s 167 6.550180 9 H s Vector 73 Occ=0.000000D+00 E= 6.792012D-01 MO Center= 1.7D-02, 3.9D-01, -5.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.785502 2 C py 41 1.733305 2 C py 12 -1.529344 1 C py 46 -1.302753 2 C pz 42 1.260093 2 C pz 13 -1.111506 1 C pz 16 0.990883 1 C py 17 0.721108 1 C pz 138 -0.691906 6 H s 148 0.692271 7 H s Vector 74 Occ=0.000000D+00 E= 7.189649D-01 MO Center= -4.2D-01, 4.0D-01, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 31.891515 1 C s 72 -18.200873 3 C s 44 16.090848 2 C px 68 9.411584 3 C s 109 -7.803667 4 Cl s 15 6.655696 1 C px 10 -6.178875 1 C s 75 -5.195897 3 C pz 39 -4.865904 2 C s 40 -4.518650 2 C px Vector 75 Occ=0.000000D+00 E= 7.364359D-01 MO Center= 1.7D-01, 4.8D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.159575 2 C s 72 -19.848290 3 C s 39 -17.072818 2 C s 68 13.000885 3 C s 14 -4.687603 1 C s 75 -4.666880 3 C pz 46 -4.605643 2 C pz 71 4.586000 3 C pz 42 4.378668 2 C pz 44 4.200600 2 C px Vector 76 Occ=0.000000D+00 E= 7.738478D-01 MO Center= -4.3D-01, 3.5D-02, -4.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.571195 3 C s 43 -11.246855 2 C s 39 9.360949 2 C s 44 -7.450427 2 C px 10 -5.949382 1 C s 68 -5.143880 3 C s 69 3.614206 3 C px 14 -3.018363 1 C s 109 2.945264 4 Cl s 75 2.639804 3 C pz Vector 77 Occ=0.000000D+00 E= 8.092809D-01 MO Center= -2.3D-01, -3.4D-02, 4.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.138881 1 C s 72 -15.340236 3 C s 44 10.826456 2 C px 10 -7.269295 1 C s 15 4.583360 1 C px 68 4.593010 3 C s 40 -3.798589 2 C px 46 -3.740112 2 C pz 75 -3.449773 3 C pz 42 3.286572 2 C pz Vector 78 Occ=0.000000D+00 E= 8.517827D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.774628 2 C py 154 0.706201 7 H pz 143 0.629747 6 H py 42 0.563250 2 C pz 45 -0.469542 2 C py 83 0.455545 3 C dxy 133 -0.399834 5 H py 70 -0.392574 3 C py 144 -0.347482 6 H pz 46 -0.341412 2 C pz Vector 79 Occ=0.000000D+00 E= 9.000339D-01 MO Center= 4.0D-01, 6.8D-01, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.372165 1 C s 40 -5.721922 2 C px 72 -5.617450 3 C s 68 5.115739 3 C s 69 3.496249 3 C px 44 3.312426 2 C px 93 -3.081713 4 Cl s 71 2.926868 3 C pz 166 -2.322083 9 H s 70 -2.128195 3 C py Vector 80 Occ=0.000000D+00 E= 9.097118D-01 MO Center= -4.7D-01, 3.3D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.551413 4 Cl py 133 -0.537533 5 H py 25 0.534731 1 C dxy 83 -0.527669 3 C dxy 41 -0.519526 2 C py 136 0.509378 6 H s 146 -0.509383 7 H s 137 -0.504597 6 H s 147 0.504616 7 H s 108 0.400936 4 Cl pz Vector 81 Occ=0.000000D+00 E= 9.351028D-01 MO Center= 2.1D-01, 5.9D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.388258 3 C s 10 10.077292 1 C s 43 -8.446030 2 C s 40 7.456877 2 C px 46 4.851298 2 C pz 44 -4.792636 2 C px 68 -4.618306 3 C s 45 -3.527464 2 C py 14 -3.435464 1 C s 11 3.341702 1 C px Vector 82 Occ=0.000000D+00 E= 9.393092D-01 MO Center= -3.7D-01, 3.6D-01, -5.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.684353 2 C py 70 -1.275042 3 C py 42 1.224627 2 C pz 71 -0.927155 3 C pz 12 -0.784820 1 C py 13 -0.570655 1 C pz 173 0.530756 9 H py 45 -0.492604 2 C py 85 0.463604 3 C dyy 87 -0.463606 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.555919D-01 MO Center= 1.6D-01, -9.9D-02, 1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.741950 4 Cl s 10 -8.809498 1 C s 14 -6.133923 1 C s 42 -5.793678 2 C pz 40 -5.329598 2 C px 43 5.188767 2 C s 68 -4.345640 3 C s 41 4.212711 2 C py 92 -3.985998 4 Cl s 69 3.828118 3 C px Vector 84 Occ=0.000000D+00 E= 1.011303D+00 MO Center= 1.2D-01, 8.9D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.934591 3 C py 163 -0.929969 8 H py 136 -0.822762 6 H s 146 0.822757 7 H s 12 0.781464 1 C py 71 0.679563 3 C pz 164 -0.676203 8 H pz 173 -0.622746 9 H py 13 0.568226 1 C pz 27 -0.549328 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.022888D+00 MO Center= -2.5D-01, 5.8D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.735387 3 C s 39 -8.363837 2 C s 68 4.866651 3 C s 43 -3.480463 2 C s 42 3.453834 2 C pz 46 3.187328 2 C pz 10 2.736936 1 C s 41 -2.511361 2 C py 109 -2.481479 4 Cl s 69 -2.353085 3 C px Vector 86 Occ=0.000000D+00 E= 1.092910D+00 MO Center= -8.5D-01, 4.9D-01, -6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.955980 1 C s 72 -7.643698 3 C s 39 -6.819635 2 C s 14 6.055701 1 C s 44 3.872034 2 C px 43 3.512048 2 C s 40 2.966887 2 C px 126 2.218049 5 H s 35 2.175584 2 C s 6 -2.149451 1 C s Vector 87 Occ=0.000000D+00 E= 1.107327D+00 MO Center= -8.7D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.195548 1 C py 136 -1.935301 6 H s 146 1.935263 7 H s 13 1.596534 1 C pz 16 -1.194053 1 C py 41 -1.063970 2 C py 83 -1.036191 3 C dxy 138 0.988566 6 H s 148 -0.988551 7 H s 27 -0.877041 1 C dyy Vector 88 Occ=0.000000D+00 E= 1.116233D+00 MO Center= -9.8D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.711429 3 C s 43 -11.460293 2 C s 46 5.404604 2 C pz 39 5.222035 2 C s 44 -4.116547 2 C px 45 -3.929831 2 C py 68 3.416395 3 C s 42 -3.013463 2 C pz 13 2.984289 1 C pz 64 -2.796987 3 C s Vector 89 Occ=0.000000D+00 E= 1.162047D+00 MO Center= -8.4D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.255945 1 C py 13 1.640336 1 C pz 25 1.200730 1 C dxy 83 1.123147 3 C dxy 137 -0.933001 6 H s 147 0.932986 7 H s 41 -0.886694 2 C py 26 0.873079 1 C dxz 84 0.816672 3 C dxz 138 0.803780 6 H s Vector 90 Occ=0.000000D+00 E= 1.178787D+00 MO Center= -6.1D-01, 4.5D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.867660 1 C s 43 -12.362195 2 C s 10 7.404414 1 C s 44 7.213259 2 C px 109 -3.568722 4 Cl s 72 3.145163 3 C s 11 2.703722 1 C px 15 2.705323 1 C px 39 -2.489788 2 C s 35 -2.305520 2 C s Vector 91 Occ=0.000000D+00 E= 1.220756D+00 MO Center= -7.9D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.441383 3 C s 39 -4.716464 2 C s 109 -4.065724 4 Cl s 72 3.901010 3 C s 46 3.607647 2 C pz 64 -3.161960 3 C s 43 -3.082524 2 C s 14 2.675142 1 C s 45 -2.623198 2 C py 82 -2.608093 3 C dxx Vector 92 Occ=0.000000D+00 E= 1.238271D+00 MO Center= -7.4D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552126 1 C py 54 1.320519 2 C dxy 13 1.128550 1 C pz 25 -1.003100 1 C dxy 55 0.960175 2 C dxz 85 0.961264 3 C dyy 87 -0.961270 3 C dzz 136 -0.873346 6 H s 146 0.873365 7 H s 56 0.743620 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.256457D+00 MO Center= -1.4D+00, 1.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.767773 1 C s 43 -6.506459 2 C s 93 -4.712091 4 Cl s 44 2.812068 2 C px 42 2.603119 2 C pz 11 2.430814 1 C px 72 2.400752 3 C s 35 -2.238948 2 C s 39 2.202636 2 C s 73 -1.908701 3 C px Vector 94 Occ=0.000000D+00 E= 1.272425D+00 MO Center= -4.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.644991 3 C s 69 -4.283787 3 C px 39 -3.692378 2 C s 64 -3.638335 3 C s 10 -3.354471 1 C s 42 3.122673 2 C pz 93 -2.568784 4 Cl s 85 -2.527251 3 C dyy 87 -2.480201 3 C dzz 6 2.319538 1 C s Vector 95 Occ=0.000000D+00 E= 1.313429D+00 MO Center= -2.0D-01, 4.1D-01, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.412862 3 C s 43 -10.931453 2 C s 10 10.327004 1 C s 40 7.369546 2 C px 14 6.230753 1 C s 68 -6.112983 3 C s 46 5.532236 2 C pz 109 -5.474386 4 Cl s 73 -5.058966 3 C px 11 4.210263 1 C px Vector 96 Occ=0.000000D+00 E= 1.361031D+00 MO Center= -4.9D-01, 3.2D-01, -4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.734746 3 C dxy 12 1.590433 1 C py 137 -1.346219 6 H s 147 1.346224 7 H s 84 -1.261374 3 C dxz 13 1.156438 1 C pz 54 1.015205 2 C dxy 56 -0.908035 2 C dyy 58 0.908025 2 C dzz 144 0.842553 6 H pz Vector 97 Occ=0.000000D+00 E= 1.392998D+00 MO Center= -6.2D-01, 3.8D-01, -5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.898229 2 C s 43 -17.629209 2 C s 72 13.227708 3 C s 68 -6.100899 3 C s 35 -3.809247 2 C s 56 -3.504044 2 C dyy 58 -3.223556 2 C dzz 46 2.728274 2 C pz 24 -2.593780 1 C dxx 11 -2.574590 1 C px Vector 98 Occ=0.000000D+00 E= 1.424671D+00 MO Center= -7.3D-01, 5.0D-01, -6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.008851 3 C s 43 -7.300563 2 C s 44 -6.098232 2 C px 14 -5.272044 1 C s 39 4.843190 2 C s 109 3.439711 4 Cl s 42 -3.345934 2 C pz 126 -3.089627 5 H s 69 2.945149 3 C px 75 2.863820 3 C pz Vector 99 Occ=0.000000D+00 E= 1.442224D+00 MO Center= -3.8D-01, 7.7D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.143605 2 C s 39 -12.230409 2 C s 14 -9.527300 1 C s 68 7.857903 3 C s 72 -7.778167 3 C s 44 -3.860347 2 C px 71 3.814138 3 C pz 157 3.414140 8 H s 73 3.374945 3 C px 40 -2.890948 2 C px Vector 100 Occ=0.000000D+00 E= 1.446310D+00 MO Center= -1.5D+00, 3.3D-01, -4.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.906160 6 H s 146 -2.906153 7 H s 27 2.148413 1 C dyy 29 -2.148689 1 C dzz 12 -2.087974 1 C py 13 -1.518181 1 C pz 138 -1.416463 6 H s 148 1.416492 7 H s 28 -1.392472 1 C dyz 8 -1.234121 1 C py Vector 101 Occ=0.000000D+00 E= 1.469233D+00 MO Center= -5.1D-01, 6.8D-01, -9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.057183 1 C s 14 11.194738 1 C s 44 8.155847 2 C px 6 -5.949337 1 C s 68 5.202241 3 C s 27 -4.728303 1 C dyy 24 -4.541168 1 C dxx 43 -4.528984 2 C s 29 -4.496077 1 C dzz 72 -4.402985 3 C s Vector 102 Occ=0.000000D+00 E= 1.483897D+00 MO Center= -9.1D-02, 8.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.183957 3 C s 14 7.007746 1 C s 44 6.171096 2 C px 43 -4.289471 2 C s 109 -3.780323 4 Cl s 73 -3.507438 3 C px 158 -3.459240 8 H s 87 2.994450 3 C dzz 126 -2.875014 5 H s 72 2.716975 3 C s Vector 103 Occ=0.000000D+00 E= 1.507525D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.584535 1 C dxy 26 2.606407 1 C dxz 136 2.435834 6 H s 146 -2.435859 7 H s 54 2.104785 2 C dxy 153 -1.693882 7 H py 144 -1.669454 6 H pz 12 -1.612604 1 C py 55 1.530460 2 C dxz 137 1.508658 6 H s Vector 104 Occ=0.000000D+00 E= 1.513490D+00 MO Center= 1.7D-01, 9.9D-01, -1.4D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.807812 3 C s 39 -9.412250 2 C s 14 6.234051 1 C s 72 -5.486345 3 C s 44 4.071837 2 C px 10 3.281411 1 C s 157 -2.546584 8 H s 86 -2.216015 3 C dyz 156 -2.127789 8 H s 75 -2.112917 3 C pz Vector 105 Occ=0.000000D+00 E= 1.567738D+00 MO Center= -3.6D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.291836 3 C s 10 6.543389 1 C s 44 -6.062015 2 C px 14 -4.620702 1 C s 166 -3.741175 9 H s 43 -3.302808 2 C s 69 2.731340 3 C px 167 -2.724623 9 H s 156 2.621870 8 H s 82 2.428910 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.605303D+00 MO Center= -1.5D+00, 2.9D-01, -4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.325977 1 C s 6 5.200357 1 C s 43 -4.881143 2 C s 136 -3.481448 6 H s 146 -3.481472 7 H s 27 3.136747 1 C dyy 137 -3.086444 6 H s 147 -3.086458 7 H s 29 3.060302 1 C dzz 39 2.859993 2 C s Vector 107 Occ=0.000000D+00 E= 1.694293D+00 MO Center= -6.1D-01, 8.5D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.989322 1 C s 10 -6.588714 1 C s 43 -4.835574 2 C s 44 4.798499 2 C px 6 3.991269 1 C s 39 3.875491 2 C s 126 -3.824860 5 H s 93 3.329343 4 Cl s 55 3.129232 2 C dxz 26 3.061102 1 C dxz Vector 108 Occ=0.000000D+00 E= 1.814564D+00 MO Center= 7.1D-01, -4.4D-01, 6.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.523892 4 Cl s 14 12.338402 1 C s 109 -12.128994 4 Cl s 43 -6.610034 2 C s 44 6.478630 2 C px 46 5.393166 2 C pz 72 5.244565 3 C s 119 -4.787231 4 Cl dxx 124 -4.648759 4 Cl dzz 122 -4.577981 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.845484D+00 MO Center= -2.4D-01, 2.6D-01, -3.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 5.272489 3 C dxx 166 -5.163193 9 H s 93 4.919305 4 Cl s 55 -4.364630 2 C dxz 10 -4.051004 1 C s 54 3.173621 2 C dxy 57 2.872089 2 C dyz 26 -2.297200 1 C dxz 58 -2.142999 2 C dzz 86 2.013411 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.978511D+00 MO Center= 2.4D-01, 2.3D-01, -3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -6.652475 4 Cl s 64 6.410411 3 C s 156 -6.135877 8 H s 43 -5.449141 2 C s 53 -5.465157 2 C dxx 6 4.910411 1 C s 109 4.933523 4 Cl s 82 4.725384 3 C dxx 87 4.054236 3 C dzz 166 -3.888421 9 H s Vector 111 Occ=0.000000D+00 E= 2.311987D+00 MO Center= 5.7D-01, -6.5D-01, 9.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.704420 4 Cl py 101 1.561593 4 Cl py 105 -1.239323 4 Cl pz 102 1.135470 4 Cl pz 107 1.012922 4 Cl py 108 0.736519 4 Cl pz 95 -0.610633 4 Cl py 111 -0.525180 4 Cl py 136 0.517236 6 H s 146 -0.517236 7 H s Vector 112 Occ=0.000000D+00 E= 2.402609D+00 MO Center= 6.8D-01, -6.3D-01, 8.6D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381999 4 Cl dxy 115 1.004883 4 Cl dxz 120 -0.893931 4 Cl dxy 121 -0.649999 4 Cl dxz 116 0.379384 4 Cl dyy 118 -0.379386 4 Cl dzz 25 0.307092 1 C dxy 54 0.267043 2 C dxy 122 -0.254261 4 Cl dyy 124 0.254260 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.412287D+00 MO Center= 6.4D-01, -6.5D-01, 8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.209992 3 C s 14 -7.690353 1 C s 44 -5.597335 2 C px 43 -4.396204 2 C s 46 3.561335 2 C pz 45 -2.589527 2 C py 75 2.282169 3 C pz 15 -2.194410 1 C px 103 -2.067705 4 Cl px 100 1.733166 4 Cl px Vector 114 Occ=0.000000D+00 E= 2.444579D+00 MO Center= 6.3D-01, -6.0D-01, 8.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.191831 2 C s 72 -4.123531 3 C s 10 -3.138585 1 C s 39 2.989640 2 C s 14 -2.385937 1 C s 68 -1.682195 3 C s 46 -1.451276 2 C pz 6 1.307449 1 C s 109 1.161179 4 Cl s 45 1.055256 2 C py Vector 115 Occ=0.000000D+00 E= 2.508444D+00 MO Center= 5.5D-02, -2.7D-01, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.818152 4 Cl s 72 -3.508875 3 C s 14 -3.273086 1 C s 68 -2.315929 3 C s 46 -2.285880 2 C pz 43 2.172622 2 C s 10 2.115217 1 C s 40 2.089178 2 C px 126 1.896708 5 H s 45 1.662117 2 C py Vector 116 Occ=0.000000D+00 E= 2.529923D+00 MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.822580 4 Cl dyy 118 -0.822580 4 Cl dzz 122 -0.711623 4 Cl dyy 124 0.711625 4 Cl dzz 114 -0.666261 4 Cl dxy 120 0.575626 4 Cl dxy 136 0.537920 6 H s 146 -0.537918 7 H s 117 -0.533162 4 Cl dyz 115 -0.484451 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.588400D+00 MO Center= 3.4D-01, -5.6D-01, 7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.091800 2 C s 14 2.776833 1 C s 93 -2.759476 4 Cl s 44 2.741226 2 C px 68 -2.464073 3 C s 72 -2.035167 3 C s 82 1.908736 3 C dxx 166 -1.776114 9 H s 119 1.484942 4 Cl dxx 58 -1.366045 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.601962D+00 MO Center= -1.2D+00, 2.2D-01, -3.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.167891 6 H s 146 -2.167900 7 H s 12 -1.225761 1 C py 138 -0.925062 6 H s 148 0.925061 7 H s 135 -0.914189 6 H s 145 0.914188 7 H s 16 0.899867 1 C py 13 -0.891280 1 C pz 153 -0.696631 7 H py Vector 119 Occ=0.000000D+00 E= 2.746392D+00 MO Center= -1.6D-01, -1.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.126073 4 Cl s 126 -3.097554 5 H s 14 -2.983028 1 C s 43 2.940892 2 C s 39 -1.879191 2 C s 6 1.648292 1 C s 121 1.495184 4 Cl dxz 92 -1.266579 4 Cl s 57 1.225352 2 C dyz 42 -1.197231 2 C pz Vector 120 Occ=0.000000D+00 E= 2.804328D+00 MO Center= -3.5D-01, 2.9D-01, -4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.780247 6 H s 146 -1.780235 7 H s 12 -1.051785 1 C py 37 -1.008499 2 C py 33 0.795534 2 C py 41 0.793660 2 C py 25 0.783194 1 C dxy 13 -0.764778 1 C pz 38 -0.733303 2 C pz 45 -0.657539 2 C py Vector 121 Occ=0.000000D+00 E= 2.838593D+00 MO Center= -2.4D-01, 7.9D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.129964 3 C s 14 -4.772493 1 C s 156 4.528894 8 H s 43 -3.653111 2 C s 82 -2.976193 3 C dxx 44 -2.956485 2 C px 64 -2.858515 3 C s 10 2.724645 1 C s 46 2.577087 2 C pz 166 2.527548 9 H s Vector 122 Occ=0.000000D+00 E= 2.866654D+00 MO Center= 4.4D-03, 5.0D-01, -6.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.359109 3 C s 14 6.310249 1 C s 44 3.960139 2 C px 166 -2.881807 9 H s 156 -2.630771 8 H s 109 -2.484338 4 Cl s 68 2.394725 3 C s 43 2.206925 2 C s 136 2.053907 6 H s 146 2.053911 7 H s Vector 123 Occ=0.000000D+00 E= 2.909367D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.089453 3 C py 37 -0.905765 2 C py 62 -0.790107 3 C py 67 0.792165 3 C pz 38 -0.658602 2 C pz 33 0.586590 2 C py 63 -0.574505 3 C pz 83 -0.471741 3 C dxy 34 0.426523 2 C pz 85 -0.366653 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.956226D+00 MO Center= 2.6D-01, 6.6D-01, -9.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.710609 9 H s 40 3.613991 2 C px 69 -3.488060 3 C px 93 -3.324779 4 Cl s 10 2.994153 1 C s 156 -2.493117 8 H s 42 1.724464 2 C pz 14 -1.664672 1 C s 39 -1.665323 2 C s 43 1.538051 2 C s Vector 125 Occ=0.000000D+00 E= 3.019886D+00 MO Center= -7.9D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.324866 1 C s 43 -3.832366 2 C s 136 3.652686 6 H s 146 3.652681 7 H s 6 -3.476186 1 C s 126 3.412110 5 H s 166 3.323305 9 H s 64 -3.171182 3 C s 156 2.313779 8 H s 93 2.256059 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.138049D+00 MO Center= -2.7D-01, 4.4D-01, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.581813 1 C s 40 2.508285 2 C px 93 -2.279824 4 Cl s 14 1.792297 1 C s 68 -1.716920 3 C s 72 -1.502825 3 C s 71 -1.436024 3 C pz 136 -1.362005 6 H s 146 -1.361920 7 H s 11 1.297924 1 C px Vector 127 Occ=0.000000D+00 E= 3.146977D+00 MO Center= -5.4D-01, 5.1D-01, -7.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.851268 6 H s 146 -1.851349 7 H s 12 -1.205413 1 C py 25 0.939831 1 C dxy 13 -0.876472 1 C pz 77 0.798639 3 C dxy 8 -0.716899 1 C py 26 0.683374 1 C dxz 78 0.580683 3 C dxz 19 -0.529558 1 C dxy Vector 128 Occ=0.000000D+00 E= 3.172022D+00 MO Center= -7.2D-01, 3.7D-01, -5.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.309698 2 C s 72 -3.584053 3 C s 64 2.483670 3 C s 39 -2.446176 2 C s 14 -2.112293 1 C s 68 -1.888565 3 C s 87 1.619079 3 C dzz 46 -1.594981 2 C pz 85 1.450244 3 C dyy 136 -1.429367 6 H s Vector 129 Occ=0.000000D+00 E= 3.175132D+00 MO Center= -3.1D-01, 4.7D-01, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.828879 6 H s 146 -0.829122 7 H s 48 -0.593108 2 C dxy 79 0.564137 3 C dyy 81 -0.564146 3 C dzz 37 0.494142 2 C py 49 -0.431306 2 C dxz 80 -0.365715 3 C dyz 38 0.359344 2 C pz 135 -0.351136 6 H s Vector 130 Occ=0.000000D+00 E= 3.227612D+00 MO Center= -5.6D-01, 4.7D-01, -6.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.959550 1 C dxy 77 -0.896345 3 C dxy 19 -0.767579 1 C dxy 136 0.718919 6 H s 146 -0.718914 7 H s 26 0.697705 1 C dxz 78 -0.651747 3 C dxz 20 -0.558122 1 C dxz 83 0.487700 3 C dxy 27 0.435353 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.257796D+00 MO Center= -3.3D-01, 5.7D-01, -7.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.959898 2 C s 68 -3.726020 3 C s 14 -3.302044 1 C s 72 -2.683307 3 C s 126 -2.426658 5 H s 82 2.067795 3 C dxx 64 1.836367 3 C s 6 1.374623 1 C s 57 1.379404 2 C dyz 28 -1.303516 1 C dyz Vector 132 Occ=0.000000D+00 E= 3.272736D+00 MO Center= -5.2D-01, 5.6D-01, -7.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.934566 1 C s 68 2.968240 3 C s 43 -2.774847 2 C s 10 2.589964 1 C s 93 -2.151696 4 Cl s 44 2.096454 2 C px 42 1.985298 2 C pz 40 1.887705 2 C px 69 -1.812435 3 C px 39 -1.782400 2 C s Vector 133 Occ=0.000000D+00 E= 3.404332D+00 MO Center= -4.4D-02, 5.3D-01, -7.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.056228 1 C s 72 6.520455 3 C s 43 -5.793150 2 C s 40 5.261720 2 C px 14 3.045784 1 C s 109 -2.931325 4 Cl s 46 2.900086 2 C pz 11 2.818691 1 C px 68 -2.370484 3 C s 45 -2.108721 2 C py Vector 134 Occ=0.000000D+00 E= 3.466604D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.066965 1 C dxy 8 0.971940 1 C py 26 -0.775821 1 C dxz 9 0.706727 1 C pz 48 -0.664886 2 C dxy 19 0.615642 1 C dxy 144 0.579090 6 H pz 153 0.572677 7 H py 136 -0.549558 6 H s 146 0.549550 7 H s Vector 135 Occ=0.000000D+00 E= 3.499646D+00 MO Center= -6.8D-01, 3.3D-01, -4.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.360334 3 C s 68 -3.868199 3 C s 10 3.611617 1 C s 6 -2.880494 1 C s 43 -2.784327 2 C s 44 -2.555934 2 C px 11 2.467249 1 C px 136 2.287653 6 H s 146 2.287652 7 H s 27 -2.112743 1 C dyy Vector 136 Occ=0.000000D+00 E= 3.504479D+00 MO Center= -4.9D-01, 6.3D-01, -8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.957764 1 C s 43 -2.948857 2 C s 14 2.875355 1 C s 166 2.736785 9 H s 40 2.681209 2 C px 72 2.505288 3 C s 64 -2.068865 3 C s 11 1.948137 1 C px 73 -1.938376 3 C px 46 1.808076 2 C pz Vector 137 Occ=0.000000D+00 E= 3.561594D+00 MO Center= -7.1D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.610710 2 C dxy 12 1.492937 1 C py 25 1.194947 1 C dxy 55 1.171182 2 C dxz 13 1.085541 1 C pz 136 -1.086687 6 H s 146 1.086692 7 H s 48 -0.921900 2 C dxy 26 0.868877 1 C dxz 19 -0.747707 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.572196D+00 MO Center= -8.6D-01, 3.6D-01, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.307416 1 C s 72 -3.288855 3 C s 156 -3.164096 8 H s 126 3.122617 5 H s 64 2.837928 3 C s 44 2.509053 2 C px 9 2.037977 1 C pz 43 1.908654 2 C s 109 -1.854410 4 Cl s 10 1.827194 1 C s Vector 139 Occ=0.000000D+00 E= 3.612197D+00 MO Center= -9.5D-02, 6.5D-01, -9.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.889936 2 C s 68 -4.576064 3 C s 43 -4.222867 2 C s 72 3.201783 3 C s 42 -3.034318 2 C pz 6 -2.551133 1 C s 53 2.558824 2 C dxx 10 -2.288346 1 C s 69 2.227783 3 C px 41 2.206325 2 C py Vector 140 Occ=0.000000D+00 E= 3.619109D+00 MO Center= -1.4D+00, 2.2D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.192474 6 H s 146 -3.192678 7 H s 8 -2.604684 1 C py 9 -1.893890 1 C pz 12 -1.892960 1 C py 13 -1.376431 1 C pz 153 -1.363188 7 H py 144 -1.314020 6 H pz 27 1.306680 1 C dyy 29 -1.306547 1 C dzz Vector 141 Occ=0.000000D+00 E= 3.670291D+00 MO Center= -4.4D-01, 5.1D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.801375 8 H s 64 4.570679 3 C s 43 3.218123 2 C s 72 -3.208186 3 C s 166 -2.952092 9 H s 82 2.708461 3 C dxx 87 2.584772 3 C dzz 86 -2.374013 3 C dyz 126 -2.206935 5 H s 53 -2.142957 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.686608D+00 MO Center= 2.7D-02, 5.3D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.978397 2 C dxy 48 -0.757541 2 C dxy 56 0.738166 2 C dyy 58 -0.738175 2 C dzz 55 0.711424 2 C dxz 70 -0.669838 3 C py 50 -0.629604 2 C dyy 52 0.629605 2 C dzz 49 -0.550827 2 C dxz 25 0.532368 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.785538D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.227010 2 C s 14 3.034427 1 C s 84 -2.643065 3 C dxz 156 2.622158 8 H s 72 2.067170 3 C s 83 1.921834 3 C dxy 67 1.704414 3 C pz 6 -1.514997 1 C s 55 1.506986 2 C dxz 10 1.480310 1 C s Vector 144 Occ=0.000000D+00 E= 3.810790D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719890 7 H pz 140 0.665433 6 H py 130 -0.588519 5 H py 154 -0.530352 7 H pz 143 -0.493893 6 H py 133 0.450460 5 H py 131 -0.427928 5 H pz 134 0.327543 5 H pz 141 -0.281782 6 H pz 144 0.196289 6 H pz Vector 145 Occ=0.000000D+00 E= 3.818089D+00 MO Center= -4.9D-01, 5.1D-01, -7.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.892796 1 C s 44 4.950572 2 C px 72 -3.333196 3 C s 28 -2.202972 1 C dyz 68 2.162187 3 C s 6 -2.022563 1 C s 40 -1.981837 2 C px 75 -1.870003 3 C pz 158 -1.801955 8 H s 156 1.747606 8 H s Vector 146 Occ=0.000000D+00 E= 3.887460D+00 MO Center= -3.9D-02, 7.2D-01, -9.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.051718 2 C s 166 -3.802059 9 H s 72 -3.746667 3 C s 82 3.193398 3 C dxx 65 2.270213 3 C px 39 -1.911287 2 C s 55 -1.703407 2 C dxz 14 -1.527477 1 C s 40 1.517907 2 C px 64 1.451739 3 C s Vector 147 Occ=0.000000D+00 E= 3.953768D+00 MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.684173 1 C dxy 139 0.627696 6 H px 149 -0.627695 7 H px 8 -0.552192 1 C py 160 0.525211 8 H py 26 0.497481 1 C dxz 19 -0.473317 1 C dxy 136 0.453850 6 H s 146 -0.453856 7 H s 142 -0.434634 6 H px Vector 148 Occ=0.000000D+00 E= 3.976298D+00 MO Center= 7.3D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.772009 9 H py 173 -0.616435 9 H py 171 0.561349 9 H pz 160 0.466772 8 H py 174 -0.448226 9 H pz 77 -0.401768 3 C dxy 83 0.392556 3 C dxy 163 -0.385798 8 H py 70 0.371113 3 C py 161 0.339400 8 H pz Vector 149 Occ=0.000000D+00 E= 4.010016D+00 MO Center= 2.4D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.707715 3 C dxy 83 -0.696858 3 C dxy 160 0.602395 8 H py 163 -0.547542 8 H py 78 0.514594 3 C dxz 170 -0.514623 9 H py 84 -0.506702 3 C dxz 173 0.479078 9 H py 161 0.438010 8 H pz 164 -0.398125 8 H pz Vector 150 Occ=0.000000D+00 E= 4.013578D+00 MO Center= -2.2D-01, 6.9D-01, -9.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.555202 3 C s 14 -2.412876 1 C s 46 1.800923 2 C pz 39 1.657350 2 C s 44 -1.334397 2 C px 45 -1.309497 2 C py 43 -1.213865 2 C s 109 -1.161559 4 Cl s 53 -0.961618 2 C dxx 73 -0.891724 3 C px Vector 151 Occ=0.000000D+00 E= 4.047467D+00 MO Center= -1.2D+00, 3.6D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.711880 1 C s 39 -3.306354 2 C s 68 2.454199 3 C s 156 -1.462341 8 H s 40 -1.414329 2 C px 126 -1.419048 5 H s 11 -1.377056 1 C px 72 -1.373663 3 C s 7 -1.270468 1 C px 137 -1.148802 6 H s Vector 152 Occ=0.000000D+00 E= 4.115591D+00 MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.767018 1 C py 130 0.770004 5 H py 133 -0.762998 5 H py 13 0.557718 1 C pz 131 0.559890 5 H pz 134 -0.554798 5 H pz 8 -0.513473 1 C py 27 0.498729 1 C dyy 29 -0.498727 1 C dzz 19 0.492112 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146374D+00 MO Center= -1.7D+00, 7.8D-02, -1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.618246 3 C s 39 -1.446178 2 C s 14 1.241937 1 C s 28 1.206071 1 C dyz 55 1.202287 2 C dxz 82 -1.162575 3 C dxx 71 0.965224 3 C pz 166 0.920381 9 H s 42 0.874230 2 C pz 54 -0.874210 2 C dxy Vector 154 Occ=0.000000D+00 E= 4.158734D+00 MO Center= -5.7D-02, 7.1D-01, -9.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.097591 2 C s 68 -3.226552 3 C s 55 1.968480 2 C dxz 54 -1.431325 2 C dxy 166 1.434700 9 H s 14 1.421199 1 C s 82 -1.312452 3 C dxx 69 1.247319 3 C px 72 -1.108037 3 C s 42 -1.081511 2 C pz Vector 155 Occ=0.000000D+00 E= 4.181900D+00 MO Center= -7.1D-01, 6.5D-01, -8.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.259338 3 C s 82 -2.691075 3 C dxx 64 -2.672235 3 C s 39 -2.498258 2 C s 166 2.151764 9 H s 57 -2.077070 2 C dyz 14 -1.619351 1 C s 43 1.568859 2 C s 58 1.476839 2 C dzz 126 1.362145 5 H s Vector 156 Occ=0.000000D+00 E= 4.256824D+00 MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.392379 2 C s 10 3.185789 1 C s 93 -2.552738 4 Cl s 68 1.997798 3 C s 166 -1.935466 9 H s 82 1.640756 3 C dxx 11 1.577350 1 C px 42 1.419106 2 C pz 57 1.382427 2 C dyz 72 1.363364 3 C s Vector 157 Occ=0.000000D+00 E= 4.478708D+00 MO Center= -2.8D-01, 5.6D-01, -7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.747275 2 C s 72 4.425338 3 C s 14 4.347082 1 C s 68 -3.461292 3 C s 39 3.210891 2 C s 109 -3.174308 4 Cl s 46 2.373976 2 C pz 93 2.211656 4 Cl s 156 2.040677 8 H s 10 1.764195 1 C s Vector 158 Occ=0.000000D+00 E= 4.593906D+00 MO Center= 6.0D-01, -3.7D-01, 5.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.150366 4 Cl s 92 6.349671 4 Cl s 14 6.126077 1 C s 109 -5.724523 4 Cl s 119 -4.005347 4 Cl dxx 122 -3.899820 4 Cl dyy 124 -3.878131 4 Cl dzz 91 -3.445507 4 Cl s 44 3.033060 2 C px 116 -2.964566 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.763555D+00 MO Center= -5.8D-01, 4.0D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.363269 4 Cl s 109 -2.735011 4 Cl s 14 -2.691721 1 C s 6 -2.474226 1 C s 53 2.471662 2 C dxx 43 2.302180 2 C s 64 -2.300353 3 C s 166 2.291662 9 H s 82 -2.251202 3 C dxx 156 2.259890 8 H s Vector 160 Occ=0.000000D+00 E= 5.070405D+00 MO Center= 5.1D-01, 8.8D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.961325 1 C s 44 3.172649 2 C px 72 -2.257686 3 C s 109 -2.202681 4 Cl s 73 -1.613278 3 C px 65 1.410361 3 C px 167 1.350595 9 H s 93 1.294808 4 Cl s 75 -1.168407 3 C pz 157 -1.073618 8 H s Vector 161 Occ=0.000000D+00 E= 5.072494D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167478 1 C py 136 -0.876782 6 H s 146 0.876789 7 H s 150 0.860278 7 H py 9 0.848883 1 C pz 141 0.798630 6 H pz 19 -0.739916 1 C dxy 21 -0.600659 1 C dyy 23 0.600656 1 C dzz 20 -0.538001 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.098200D+00 MO Center= -1.6D-02, 7.5D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.681798 2 C s 14 -3.117499 1 C s 44 -2.138869 2 C px 36 1.970368 2 C px 67 -1.971757 3 C pz 39 -1.903004 2 C s 35 1.740473 2 C s 72 -1.508226 3 C s 38 -1.498416 2 C pz 66 1.433710 3 C py Vector 163 Occ=0.000000D+00 E= 5.207601D+00 MO Center= -1.4D+00, 4.9D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.734383 2 C s 14 -1.884656 1 C s 55 -1.792421 2 C dxz 57 1.470394 2 C dyz 82 1.461511 3 C dxx 126 -1.387206 5 H s 44 -1.372097 2 C px 9 -1.329766 1 C pz 39 -1.319233 2 C s 54 1.303311 2 C dxy Vector 164 Occ=0.000000D+00 E= 8.660572D+00 MO Center= 1.8D-01, 5.5D-01, -7.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.757819 2 C s 39 -5.122969 2 C s 64 -5.079996 3 C s 35 -4.785599 2 C s 72 -3.366687 3 C s 14 -3.206106 1 C s 68 -3.042817 3 C s 47 2.379560 2 C dxx 50 2.367938 2 C dyy 52 2.358414 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849903D+00 MO Center= -1.5D+00, 2.4D-01, -3.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.490281 1 C s 6 6.503307 1 C s 14 3.692732 1 C s 21 -3.135568 1 C dyy 23 -3.131933 1 C dzz 18 -3.096401 1 C dxx 43 -2.955612 2 C s 29 -2.501503 1 C dzz 27 -2.462891 1 C dyy 24 -2.417664 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.966947D+00 MO Center= 1.7D-01, 6.0D-01, -8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.402201 2 C s 68 -6.183818 3 C s 64 -4.502881 3 C s 35 4.095042 2 C s 43 -3.307401 2 C s 72 3.084098 3 C s 10 -2.530810 1 C s 79 2.315564 3 C dyy 81 2.315653 3 C dzz 76 2.297768 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440408D+01 MO Center= 6.7D-01, -6.7D-01, 9.2D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.240315 4 Cl s 92 4.881365 4 Cl s 90 -3.143772 4 Cl s 109 -2.999873 4 Cl s 113 -2.627661 4 Cl dxx 116 -2.630644 4 Cl dyy 118 -2.631086 4 Cl dzz 14 2.258467 1 C s 119 -2.079400 4 Cl dxx 122 -2.066280 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596494D+01 MO Center= 6.7D-01, -6.7D-01, 9.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.788813 4 Cl py 95 2.764050 4 Cl py 99 2.027812 4 Cl pz 96 2.009806 4 Cl pz 101 -1.971674 4 Cl py 102 -1.433651 4 Cl pz 104 1.046760 4 Cl py 105 0.761124 4 Cl pz 107 -0.508810 4 Cl py 108 -0.369968 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.624821D+01 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.942508 3 C s 97 -3.096950 4 Cl px 94 -3.077475 4 Cl px 14 -2.844178 1 C s 43 -2.616205 2 C s 44 -2.346640 2 C px 100 2.238547 4 Cl px 46 1.787352 2 C pz 45 -1.299624 2 C py 103 -1.286275 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.742124D+01 MO Center= 6.5D-01, -6.4D-01, 8.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.589567 4 Cl pz 99 2.577566 4 Cl pz 10 2.245767 1 C s 102 -2.056966 4 Cl pz 95 -1.882936 4 Cl py 98 -1.874210 4 Cl py 43 -1.850891 2 C s 105 1.650451 4 Cl pz 94 1.625754 4 Cl px 97 1.618410 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.477065D+01 MO Center= 1.9D-01, 6.2D-01, -8.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.331436 2 C s 64 -5.349924 3 C s 39 -4.814580 2 C s 68 -4.780681 3 C s 14 -4.033157 1 C s 60 3.335445 3 C s 35 -3.212812 2 C s 72 -2.770577 3 C s 31 2.725573 2 C s 6 -2.096344 1 C s Vector 172 Occ=0.000000D+00 E= 3.550027D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.889277 1 C s 6 5.711493 1 C s 2 -4.397224 1 C s 14 3.064090 1 C s 29 -2.735531 1 C dzz 21 -2.694082 1 C dyy 23 -2.686132 1 C dzz 24 -2.663888 1 C dxx 18 -2.648892 1 C dxx 27 -2.647656 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580083D+01 MO Center= 1.4D-01, 5.2D-01, -7.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.588616 2 C s 68 -6.813378 3 C s 43 -5.567729 2 C s 72 4.468000 3 C s 35 4.341704 2 C s 31 -3.597116 2 C s 64 -3.139228 3 C s 60 2.838148 3 C s 53 -2.505519 2 C dxx 82 2.478581 3 C dxx Vector 174 Occ=0.000000D+00 E= 2.213869D+02 MO Center= 6.7D-01, -6.6D-01, 9.1D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979031 4 Cl s 90 -1.765931 4 Cl s 88 -1.555283 4 Cl s 93 1.180647 4 Cl s 92 1.092490 4 Cl s 91 0.777279 4 Cl s 109 -0.692527 4 Cl s 113 -0.622387 4 Cl dxx 116 -0.622910 4 Cl dyy 118 -0.622991 4 Cl dzz center of mass -------------- x = 0.12135852 y = -0.08907010 z = 0.12249651 moments of inertia (a.u.) ------------------ 318.671534910060 46.136834074339 -63.451047755595 46.136834074339 444.573177036169 146.286788427594 -63.451047755595 146.286788427594 349.756115259686 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.456781 -0.228390 -0.228390 0.000000 1 0 1 0 0.314947 0.157474 0.157474 -0.000000 1 0 0 1 -0.433141 -0.216571 -0.216571 -0.000000 2 2 0 0 -22.023157 -83.595937 -83.595937 145.168716 2 1 1 0 0.122808 11.037062 11.037062 -21.951316 2 1 0 1 -0.168899 -15.179039 -15.179039 30.189179 2 0 2 0 -24.126621 -43.950932 -43.950932 63.775243 2 0 1 1 -0.997958 39.562803 39.562803 -80.123564 2 0 0 2 -23.479788 -69.593910 -69.593910 115.708033 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.079561 0.397012 -0.546002 -0.004222 0.000025 -0.000035 2 C -0.264539 0.499399 -0.686813 -0.000391 0.003049 -0.004193 3 C 1.115005 1.726366 -2.374242 0.001237 0.001484 -0.002041 4 Cl 1.261177 -1.254977 1.725948 0.003973 -0.004502 0.006192 5 H -3.906228 1.505243 -2.070130 -0.000122 -0.000425 0.000585 6 H -3.749229 1.139814 1.256224 -0.000181 -0.000210 -0.000611 7 H -3.749227 -1.546432 -0.697010 -0.000180 0.000646 0.000011 8 H 0.186342 2.796597 -3.846110 0.000975 -0.000380 0.000523 9 H 3.152906 1.702735 -2.341744 -0.001089 0.000313 -0.000430 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.17 | ---------------------------------------- | WALL | 0.01 | 0.17 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -577.26181697 0.0D+00 0.00862 0.00189 0.00000 0.00000 6.0 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.49249 0.00469 2 Stretch 1 5 1.08894 -0.00061 3 Stretch 1 6 1.09070 -0.00055 4 Stretch 1 7 1.09070 -0.00055 5 Stretch 2 3 1.32358 0.00263 6 Stretch 2 4 1.77310 0.00862 7 Stretch 3 8 1.08116 -0.00102 8 Stretch 3 9 1.07862 -0.00110 9 Bend 1 2 3 127.01264 -0.00033 10 Bend 1 2 4 113.54808 0.00021 11 Bend 2 1 5 110.14696 0.00020 12 Bend 2 1 6 110.78465 0.00020 13 Bend 2 1 7 110.78460 0.00020 14 Bend 2 3 8 119.49115 0.00023 15 Bend 2 3 9 122.34404 0.00016 16 Bend 3 2 4 119.43928 0.00012 17 Bend 5 1 6 108.84548 -0.00022 18 Bend 5 1 7 108.84555 -0.00022 19 Bend 6 1 7 107.35615 -0.00018 20 Bend 8 3 9 118.16482 -0.00039 21 Torsion 1 2 3 8 0.00010 0.00000 22 Torsion 1 2 3 9 -180.00000 0.00000 23 Torsion 3 2 1 5 -0.00011 0.00000 24 Torsion 3 2 1 6 -120.48238 0.00001 25 Torsion 3 2 1 7 120.48222 -0.00001 26 Torsion 4 2 1 5 180.00000 0.00000 27 Torsion 4 2 1 6 59.51770 0.00001 28 Torsion 4 2 1 7 -59.51771 -0.00001 29 Torsion 4 2 3 8 -180.00000 -0.00000 30 Torsion 4 2 3 9 -0.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 6.5 Time prior to 1st pass: 6.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619459736 -7.26D+02 2.96D-04 3.86D-04 6.7 d= 0,ls=0.0,diis 2 -577.2619832358 -3.73D-05 1.98D-04 1.42D-04 7.0 d= 0,ls=0.0,diis 3 -577.2619883317 -5.10D-06 7.41D-05 9.80D-05 7.2 d= 0,ls=0.0,diis 4 -577.2620001795 -1.18D-05 1.00D-05 1.91D-06 7.4 d= 0,ls=0.0,diis 5 -577.2620004364 -2.57D-07 3.18D-06 9.84D-08 7.6 Total DFT energy = -577.262000436372 One electron energy = -1088.188484436798 Coulomb energy = 407.787878656452 Exchange-Corr. energy = -46.065186833210 Nuclear repulsion energy = 149.203792177185 Numeric. integr. density = 39.999996432953 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017279D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029882D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455233 2 C s 39 0.057624 2 C s 43 -0.051159 2 C s 72 0.028414 3 C s Vector 3 Occ=2.000000D+00 E=-1.023590D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052086 1 C s 6 0.029568 1 C s Vector 4 Occ=2.000000D+00 E=-1.022834D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564999 3 C s 60 0.455118 3 C s 68 0.049264 3 C s 64 0.031131 3 C s Vector 5 Occ=2.000000D+00 E=-9.537347D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609817 4 Cl s 90 0.503293 4 Cl s 89 -0.328082 4 Cl s 88 -0.121796 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.273845D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886156 4 Cl pz 95 -0.644344 4 Cl py 94 0.560956 4 Cl px 99 0.237938 4 Cl pz 98 -0.173010 4 Cl py 97 0.150619 4 Cl px 102 0.039048 4 Cl pz 101 -0.028393 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.264887D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996032 4 Cl py 96 0.724238 4 Cl pz 98 0.267370 4 Cl py 99 0.194411 4 Cl pz 101 0.042987 4 Cl py 102 0.031257 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.264394D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096203 4 Cl px 96 -0.453932 4 Cl pz 95 0.330065 4 Cl py 97 0.294255 4 Cl px 99 -0.121851 4 Cl pz 98 0.088601 4 Cl py 100 0.047261 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.037902D-01 MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.508224 4 Cl s 35 0.299147 2 C s 91 -0.284657 4 Cl s 93 0.187807 4 Cl s 90 -0.154517 4 Cl s 64 0.132238 3 C s 6 0.131341 1 C s 109 0.129593 4 Cl s 14 -0.126946 1 C s 31 -0.106389 2 C s Vector 10 Occ=2.000000D+00 E=-7.918477D-01 MO Center= -1.4D-01, 8.9D-02, -1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.465522 4 Cl s 91 -0.256971 4 Cl s 6 -0.234501 1 C s 64 -0.215298 3 C s 35 -0.207522 2 C s 93 0.190692 4 Cl s 90 -0.139540 4 Cl s 14 -0.136902 1 C s 109 0.122080 4 Cl s 2 0.087993 1 C s Vector 11 Occ=2.000000D+00 E=-7.331043D-01 MO Center= -6.0D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.332648 1 C s 64 -0.326627 3 C s 36 -0.122916 2 C px 2 -0.120042 1 C s 72 -0.119896 3 C s 60 0.114559 3 C s 10 0.101032 1 C s 68 -0.094841 3 C s 32 -0.085112 2 C px 1 -0.079977 1 C s Vector 12 Occ=2.000000D+00 E=-5.667583D-01 MO Center= 4.1D-03, 3.9D-01, -5.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.339467 2 C s 64 -0.208068 3 C s 92 -0.197459 4 Cl s 93 -0.149016 4 Cl s 7 0.124889 1 C px 105 -0.123459 4 Cl pz 6 -0.119514 1 C s 91 0.112997 4 Cl s 156 -0.109491 8 H s 31 -0.104305 2 C s Vector 13 Occ=2.000000D+00 E=-4.966965D-01 MO Center= 7.9D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190756 3 C px 166 0.182437 9 H s 105 -0.156977 4 Cl pz 93 -0.147687 4 Cl s 61 0.138597 3 C px 92 -0.124219 4 Cl s 38 0.116192 2 C pz 104 0.114141 4 Cl py 165 0.112041 9 H s 9 0.106075 1 C pz Vector 14 Occ=2.000000D+00 E=-4.724592D-01 MO Center= -3.6D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.233307 3 C s 36 0.177755 2 C px 67 0.172805 3 C pz 7 -0.164477 1 C px 156 -0.164695 8 H s 103 0.149026 4 Cl px 126 0.129302 5 H s 66 -0.125651 3 C py 32 0.122379 2 C px 63 0.121595 3 C pz Vector 15 Occ=2.000000D+00 E=-4.535595D-01 MO Center= -1.3D+00, 8.4D-02, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211891 1 C py 136 0.184891 6 H s 146 -0.184891 7 H s 9 0.154070 1 C pz 4 0.145618 1 C py 12 0.124366 1 C py 135 0.121759 6 H s 145 -0.121759 7 H s 37 0.119637 2 C py 5 0.105882 1 C pz Vector 16 Occ=2.000000D+00 E=-4.083550D-01 MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.198042 5 H s 9 0.195039 1 C pz 65 -0.148455 3 C px 8 -0.141818 1 C py 5 0.135598 1 C pz 166 -0.131281 9 H s 125 -0.127300 5 H s 136 0.126150 6 H s 146 0.126150 7 H s 13 0.120267 1 C pz Vector 17 Occ=2.000000D+00 E=-3.888413D-01 MO Center= 1.6D-01, 3.3D-01, -4.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.239629 4 Cl pz 104 -0.174241 4 Cl py 156 -0.158300 8 H s 7 0.155600 1 C px 96 -0.153529 4 Cl pz 36 -0.149236 2 C px 14 0.144497 1 C s 65 0.143444 3 C px 166 0.129154 9 H s 102 0.113455 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.598630D-01 MO Center= 1.1D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369240 4 Cl py 105 0.268484 4 Cl pz 95 -0.222198 4 Cl py 107 0.212847 4 Cl py 96 -0.161565 4 Cl pz 101 0.162225 4 Cl py 108 0.154767 4 Cl pz 102 0.117958 4 Cl pz 37 0.115281 2 C py 136 -0.104287 6 H s Vector 19 Occ=2.000000D+00 E=-3.229662D-01 MO Center= 5.1D-01, -5.4D-01, 7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.628822 3 C s 103 0.501043 4 Cl px 106 0.331103 4 Cl px 14 -0.311504 1 C s 94 -0.304435 4 Cl px 44 -0.265174 2 C px 43 -0.247426 2 C s 100 0.226727 4 Cl px 46 0.206594 2 C pz 105 -0.192659 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.707616D-01 MO Center= 3.1D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.263977 4 Cl py 66 -0.215074 3 C py 105 0.191944 4 Cl pz 107 0.189657 4 Cl py 70 -0.186200 3 C py 37 -0.175528 2 C py 67 -0.156385 3 C pz 95 -0.156426 4 Cl py 41 -0.144698 2 C py 62 -0.137974 3 C py Vector 21 Occ=0.000000D+00 E=-7.306221D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.690741 2 C py 74 -0.606936 3 C py 46 0.502255 2 C pz 138 -0.479169 6 H s 148 0.479175 7 H s 75 -0.441314 3 C pz 41 0.362922 2 C py 70 -0.286370 3 C py 42 0.263888 2 C pz 37 0.240757 2 C py Vector 22 Occ=0.000000D+00 E=-4.652041D-04 MO Center= -1.4D+00, 7.1D-01, -9.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.319596 1 C s 43 -4.179228 2 C s 72 1.843067 3 C s 158 -1.316280 8 H s 128 -1.202117 5 H s 44 1.121909 2 C px 138 -1.009269 6 H s 148 -1.009267 7 H s 15 0.581355 1 C px 168 -0.542010 9 H s Vector 23 Occ=0.000000D+00 E= 2.124962D-02 MO Center= -6.5D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.566042 2 C s 158 2.218512 8 H s 72 -2.059097 3 C s 109 -1.953564 4 Cl s 138 -1.475750 6 H s 148 -1.475749 7 H s 14 1.429521 1 C s 168 -1.252259 9 H s 73 1.183053 3 C px 128 0.838033 5 H s Vector 24 Occ=0.000000D+00 E= 2.531475D-02 MO Center= 1.0D+00, 8.9D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.927899 1 C s 72 -3.570650 3 C s 168 3.516348 9 H s 44 2.959803 2 C px 109 -2.112022 4 Cl s 73 -1.822795 3 C px 43 -1.555070 2 C s 128 -1.409796 5 H s 46 0.950887 2 C pz 15 0.857617 1 C px Vector 25 Occ=0.000000D+00 E= 3.401788D-02 MO Center= 2.8D-01, -9.7D-02, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.156826 1 C s 109 -7.111101 4 Cl s 44 6.427603 2 C px 43 -5.918482 2 C s 46 4.457753 2 C pz 72 4.363084 3 C s 73 -4.196557 3 C px 158 -3.709460 8 H s 45 -3.241335 2 C py 168 2.947154 9 H s Vector 26 Occ=0.000000D+00 E= 4.792669D-02 MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.463618 6 H s 148 -3.463617 7 H s 16 -1.062912 1 C py 17 -0.772865 1 C pz 45 0.309438 2 C py 46 0.224985 2 C pz 137 -0.213237 6 H s 147 0.213238 7 H s 70 -0.143641 3 C py 41 0.114079 2 C py Vector 27 Occ=0.000000D+00 E= 5.647533D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.196252 2 C s 14 -5.980010 1 C s 158 -4.502527 8 H s 128 4.087986 5 H s 168 3.751368 9 H s 72 -3.108068 3 C s 15 -1.901335 1 C px 75 -1.709012 3 C pz 73 -1.525339 3 C px 17 1.412287 1 C pz Vector 28 Occ=0.000000D+00 E= 6.271488D-02 MO Center= -6.9D-01, 6.9D-01, -9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.213133 2 C s 72 -15.836962 3 C s 14 -11.053990 1 C s 46 -6.282482 2 C pz 109 5.862418 4 Cl s 45 4.568132 2 C py 73 4.233665 3 C px 15 -3.393363 1 C px 44 -3.189196 2 C px 128 -2.387318 5 H s Vector 29 Occ=0.000000D+00 E= 8.534089D-02 MO Center= -8.6D-01, -2.7D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.935201 3 C s 46 5.646266 2 C pz 14 -4.645605 1 C s 109 -4.258332 4 Cl s 45 -4.105541 2 C py 128 -3.507674 5 H s 17 -3.282681 1 C pz 44 -2.686098 2 C px 16 2.386930 1 C py 73 -1.872917 3 C px Vector 30 Occ=0.000000D+00 E= 8.898220D-02 MO Center= -3.7D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.532556 6 H s 148 -2.532540 7 H s 16 -2.043997 1 C py 17 -1.486260 1 C pz 74 -1.200552 3 C py 45 1.163721 2 C py 75 -0.872997 3 C pz 46 0.846174 2 C pz 137 0.754238 6 H s 147 -0.754233 7 H s Vector 31 Occ=0.000000D+00 E= 9.776525D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.587156 1 C py 17 1.154054 1 C pz 111 -1.005504 4 Cl py 112 -0.731126 4 Cl pz 138 -0.681152 6 H s 148 0.681157 7 H s 45 -0.531826 2 C py 137 -0.504907 6 H s 147 0.504907 7 H s 107 0.486155 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.093069D-01 MO Center= 2.2D-01, 3.3D-01, -4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.104782 1 C s 72 -17.718234 3 C s 44 15.631284 2 C px 43 -10.116745 2 C s 15 7.536077 1 C px 158 -7.474458 8 H s 75 -5.837225 3 C pz 46 -5.426557 2 C pz 168 4.639175 9 H s 74 4.244391 3 C py Vector 33 Occ=0.000000D+00 E= 1.147756D-01 MO Center= -3.1D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.830935 2 C s 72 -27.872472 3 C s 44 9.371315 2 C px 75 -6.108102 3 C pz 128 5.034292 5 H s 46 -4.696505 2 C pz 109 -4.517878 4 Cl s 74 4.441341 3 C py 73 4.269907 3 C px 45 3.414935 2 C py Vector 34 Occ=0.000000D+00 E= 1.293980D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.306960 1 C s 44 5.572599 2 C px 109 -3.960141 4 Cl s 138 -3.701639 6 H s 148 -3.701648 7 H s 168 -2.248369 9 H s 75 -2.163020 3 C pz 128 -1.815938 5 H s 74 1.572782 3 C py 46 1.561401 2 C pz Vector 35 Occ=0.000000D+00 E= 1.348657D-01 MO Center= -2.7D-01, 8.6D-02, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.805948 6 H s 148 -4.805914 7 H s 16 -3.994540 1 C py 17 -2.904555 1 C pz 45 1.471088 2 C py 111 -1.437274 4 Cl py 137 1.224939 6 H s 147 -1.224928 7 H s 46 1.069710 2 C pz 112 -1.045071 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.394247D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.419679 1 C s 72 -13.107805 3 C s 15 5.065318 1 C px 44 4.029800 2 C px 73 2.830242 3 C px 75 -2.661480 3 C pz 46 -1.956986 2 C pz 74 1.935222 3 C py 43 -1.681115 2 C s 68 1.598312 3 C s Vector 37 Occ=0.000000D+00 E= 1.511102D-01 MO Center= 1.3D+00, 5.5D-01, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.603495 3 C s 14 -11.328455 1 C s 44 -11.353335 2 C px 43 -10.899171 2 C s 109 9.684694 4 Cl s 168 -7.342410 9 H s 73 5.897979 3 C px 75 5.493133 3 C pz 46 -4.587044 2 C pz 74 -3.994184 3 C py Vector 38 Occ=0.000000D+00 E= 1.551295D-01 MO Center= 1.3D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.184319 8 H s 44 -5.400242 2 C px 75 4.754349 3 C pz 72 -4.698880 3 C s 43 3.937092 2 C s 74 -3.456987 3 C py 46 -3.213495 2 C pz 14 -3.180047 1 C s 15 -2.338726 1 C px 45 2.336587 2 C py Vector 39 Occ=0.000000D+00 E= 1.583986D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.749437 2 C py 46 3.453892 2 C pz 74 -2.072529 3 C py 75 -1.507049 3 C pz 111 -1.468516 4 Cl py 16 -1.251715 1 C py 112 -1.067628 4 Cl pz 138 -1.006364 6 H s 148 1.006472 7 H s 17 -0.910421 1 C pz Vector 40 Occ=0.000000D+00 E= 1.588050D-01 MO Center= -2.5D-01, 3.6D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.544072 3 C px 14 -8.454357 1 C s 43 8.274660 2 C s 44 -7.972078 2 C px 168 -7.387171 9 H s 109 7.252147 4 Cl s 72 -6.767787 3 C s 46 -6.154925 2 C pz 128 5.861479 5 H s 45 4.475796 2 C py Vector 41 Occ=0.000000D+00 E= 1.679253D-01 MO Center= -4.1D-01, 4.9D-01, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.041701 2 C s 72 -20.154864 3 C s 128 9.347960 5 H s 158 -9.057848 8 H s 44 8.147953 2 C px 75 -7.385866 3 C pz 46 -6.729598 2 C pz 17 5.684200 1 C pz 74 5.370437 3 C py 45 4.893239 2 C py Vector 42 Occ=0.000000D+00 E= 1.865964D-01 MO Center= -8.8D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.532808 3 C s 43 -24.980791 2 C s 46 7.688339 2 C pz 44 -7.240946 2 C px 45 -5.590366 2 C py 75 4.133854 3 C pz 128 -3.511102 5 H s 74 -3.005818 3 C py 168 -2.405774 9 H s 157 -2.242861 8 H s Vector 43 Occ=0.000000D+00 E= 1.911365D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.026172 6 H s 148 -4.026174 7 H s 16 -2.259381 1 C py 45 2.099273 2 C py 137 -2.036437 6 H s 147 2.036433 7 H s 17 -1.642835 1 C pz 46 1.526442 2 C pz 12 1.477956 1 C py 13 1.074662 1 C pz Vector 44 Occ=0.000000D+00 E= 2.026372D-01 MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -61.770469 2 C s 14 56.978721 1 C s 72 30.798697 3 C s 44 24.951224 2 C px 109 -21.922909 4 Cl s 46 16.676005 2 C pz 15 13.139022 1 C px 45 -12.125507 2 C py 73 -11.512021 3 C px 158 -5.440112 8 H s Vector 45 Occ=0.000000D+00 E= 2.227025D-01 MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 100.045447 3 C s 14 -68.193043 1 C s 44 -45.609954 2 C px 43 -29.616365 2 C s 46 29.092164 2 C pz 45 -21.153581 2 C py 75 17.475983 3 C pz 15 -16.790843 1 C px 74 -12.707180 3 C py 73 -10.218151 3 C px Vector 46 Occ=0.000000D+00 E= 2.367777D-01 MO Center= 1.1D-02, 3.9D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 65.971493 3 C s 43 -44.103103 2 C s 44 -32.112509 2 C px 14 -27.910243 1 C s 75 13.826291 3 C pz 109 12.908028 4 Cl s 46 10.122825 2 C pz 74 -10.053411 3 C py 15 -8.006339 1 C px 45 -7.360541 2 C py Vector 47 Occ=0.000000D+00 E= 2.455823D-01 MO Center= -7.0D-02, 1.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.195837 2 C s 109 -20.607967 4 Cl s 72 -12.573175 3 C s 44 6.695560 2 C px 112 4.734461 4 Cl pz 73 4.056457 3 C px 93 3.752048 4 Cl s 158 3.744502 8 H s 111 -3.442535 4 Cl py 46 3.292869 2 C pz Vector 48 Occ=0.000000D+00 E= 2.984950D-01 MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.166388 1 C s 109 -11.348776 4 Cl s 10 5.970193 1 C s 46 5.884354 2 C pz 72 5.358962 3 C s 137 -5.313971 6 H s 147 -5.313970 7 H s 39 -4.322181 2 C s 45 -4.278632 2 C py 127 -3.593170 5 H s Vector 49 Occ=0.000000D+00 E= 3.409388D-01 MO Center= 1.2D-01, 3.1D-01, -4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.597590 1 C s 44 13.390973 2 C px 43 -9.186193 2 C s 109 -9.120839 4 Cl s 73 -8.797054 3 C px 46 5.724102 2 C pz 10 5.245657 1 C s 168 4.570932 9 H s 45 -4.162126 2 C py 75 -4.167207 3 C pz Vector 50 Occ=0.000000D+00 E= 3.574288D-01 MO Center= 2.3D-01, 7.1D-01, -9.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.322612 1 C s 44 24.300660 2 C px 109 -12.183722 4 Cl s 72 -10.765265 3 C s 39 -9.188507 2 C s 73 -9.155364 3 C px 75 -9.141305 3 C pz 158 -9.004281 8 H s 68 6.911673 3 C s 74 6.646860 3 C py Vector 51 Occ=0.000000D+00 E= 4.132337D-01 MO Center= -3.9D-01, -1.4D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.727009 1 C py 137 -1.570078 6 H s 147 1.569973 7 H s 17 1.255810 1 C pz 138 -1.168974 6 H s 148 1.168900 7 H s 136 0.701914 6 H s 146 -0.701884 7 H s 45 -0.611365 2 C py 120 0.490063 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.150121D-01 MO Center= 1.1D-01, 2.1D-01, -2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.416013 3 C s 14 -24.005447 1 C s 44 -17.609058 2 C px 43 -10.424142 2 C s 68 9.741033 3 C s 46 9.667766 2 C pz 45 -7.029700 2 C py 10 -5.477630 1 C s 75 4.074837 3 C pz 15 -3.521856 1 C px Vector 53 Occ=0.000000D+00 E= 4.190539D-01 MO Center= 3.2D-01, -1.4D-01, 1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.139554 3 C s 43 -6.985813 2 C s 44 -4.912969 2 C px 158 4.394914 8 H s 73 4.280339 3 C px 168 -4.286878 9 H s 93 -4.172018 4 Cl s 75 4.026989 3 C pz 10 3.592171 1 C s 46 3.574294 2 C pz Vector 54 Occ=0.000000D+00 E= 4.314071D-01 MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.723495 2 C s 72 -22.483962 3 C s 14 -14.269381 1 C s 46 -7.915801 2 C pz 39 -5.933532 2 C s 45 5.755751 2 C py 73 5.738866 3 C px 109 5.547485 4 Cl s 44 -2.591731 2 C px 35 2.450340 2 C s Vector 55 Occ=0.000000D+00 E= 4.484311D-01 MO Center= -9.7D-01, 3.1D-02, -4.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.078008 1 C py 17 1.511200 1 C pz 138 -1.436422 6 H s 148 1.436273 7 H s 137 -1.314146 6 H s 147 1.314243 7 H s 45 -1.118821 2 C py 46 -0.813843 2 C pz 120 -0.680492 4 Cl dxy 136 0.680284 6 H s Vector 56 Occ=0.000000D+00 E= 4.511524D-01 MO Center= -3.5D-01, 2.1D-01, -2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -15.043371 2 C s 14 14.937075 1 C s 10 9.883262 1 C s 44 5.901988 2 C px 46 4.123326 2 C pz 109 -3.992333 4 Cl s 72 3.215878 3 C s 6 -2.986299 1 C s 45 -2.998117 2 C py 128 -2.898664 5 H s Vector 57 Occ=0.000000D+00 E= 4.512492D-01 MO Center= 2.5D-01, -3.7D-01, 5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.002466 4 Cl py 111 -0.934712 4 Cl py 108 0.728952 4 Cl pz 112 -0.679806 4 Cl pz 45 0.616453 2 C py 136 0.515448 6 H s 146 -0.515495 7 H s 120 0.498216 4 Cl dxy 46 0.447309 2 C pz 12 -0.405224 1 C py Vector 58 Occ=0.000000D+00 E= 4.770593D-01 MO Center= -1.1D-01, 2.0D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.514238 1 C s 43 -11.313447 2 C s 44 10.961101 2 C px 39 8.502697 2 C s 72 -7.090805 3 C s 10 -6.469151 1 C s 109 -5.781582 4 Cl s 15 4.633030 1 C px 35 -2.803698 2 C s 6 2.221280 1 C s Vector 59 Occ=0.000000D+00 E= 4.841353D-01 MO Center= 3.8D-01, -2.2D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.374555 4 Cl py 108 0.999498 4 Cl pz 137 0.832100 6 H s 147 -0.832099 7 H s 111 -0.807602 4 Cl py 104 -0.653333 4 Cl py 112 -0.587219 4 Cl pz 105 -0.475057 4 Cl pz 70 0.406620 3 C py 138 0.404643 6 H s Vector 60 Occ=0.000000D+00 E= 4.900013D-01 MO Center= 4.1D-01, -4.0D-02, 5.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.615178 2 C s 72 -12.591853 3 C s 14 -7.258792 1 C s 109 -5.450855 4 Cl s 168 4.933837 9 H s 73 -3.746091 3 C px 44 3.114726 2 C px 75 -2.647780 3 C pz 39 2.607201 2 C s 167 2.457512 9 H s Vector 61 Occ=0.000000D+00 E= 5.115761D-01 MO Center= -2.3D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.511659 1 C s 43 -7.627337 2 C s 44 6.994787 2 C px 15 3.463912 1 C px 10 3.177743 1 C s 158 -3.085935 8 H s 68 -3.066583 3 C s 128 2.775864 5 H s 109 -2.572949 4 Cl s 167 -1.900145 9 H s Vector 62 Occ=0.000000D+00 E= 5.364891D-01 MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.240390 3 C s 43 25.553449 2 C s 14 -9.894007 1 C s 46 -9.858473 2 C pz 109 9.767481 4 Cl s 39 -8.836847 2 C s 45 7.168317 2 C py 73 5.070784 3 C px 68 4.121016 3 C s 128 3.949933 5 H s Vector 63 Occ=0.000000D+00 E= 5.459358D-01 MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.762988 2 C s 14 -15.218929 1 C s 68 -10.894867 3 C s 44 -6.212792 2 C px 10 -5.963733 1 C s 72 -4.818676 3 C s 15 -3.916578 1 C px 64 3.866229 3 C s 73 3.798025 3 C px 46 -3.337627 2 C pz Vector 64 Occ=0.000000D+00 E= 5.461023D-01 MO Center= -1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.830842 2 C py 16 -0.781316 1 C py 138 0.771434 6 H s 148 -0.771865 7 H s 12 0.751649 1 C py 111 -0.604637 4 Cl py 46 0.601521 2 C pz 70 -0.596311 3 C py 17 -0.567360 1 C pz 13 0.546712 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603646D-01 MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.980712 6 H s 148 -2.980712 7 H s 12 2.779850 1 C py 137 -2.226577 6 H s 147 2.226603 7 H s 13 2.021277 1 C pz 16 -1.581098 1 C py 17 -1.149629 1 C pz 136 -0.921872 6 H s 146 0.921875 7 H s Vector 66 Occ=0.000000D+00 E= 5.709197D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.509355 1 C s 39 8.115358 2 C s 44 7.627645 2 C px 68 -6.702931 3 C s 10 6.302833 1 C s 43 -5.647927 2 C s 15 4.337949 1 C px 109 -3.531295 4 Cl s 11 -2.921324 1 C px 72 -2.882360 3 C s Vector 67 Occ=0.000000D+00 E= 5.828588D-01 MO Center= -9.5D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.364742 3 C s 43 -25.764493 2 C s 46 9.368263 2 C pz 10 9.167507 1 C s 45 -6.811876 2 C py 14 6.029389 1 C s 109 -5.519940 4 Cl s 127 -4.794893 5 H s 73 -3.988235 3 C px 75 3.263599 3 C pz Vector 68 Occ=0.000000D+00 E= 5.932074D-01 MO Center= 6.8D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.319849 3 C py 138 -1.098579 6 H s 148 1.098586 7 H s 71 0.959687 3 C pz 74 -0.901704 3 C py 16 0.730685 1 C py 41 -0.727812 2 C py 75 -0.655672 3 C pz 45 0.590142 2 C py 17 0.531315 1 C pz Vector 69 Occ=0.000000D+00 E= 6.282867D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.559331 1 C py 137 -1.327232 6 H s 147 1.327297 7 H s 45 -1.140576 2 C py 13 1.133798 1 C pz 46 -0.829189 2 C pz 138 0.818967 6 H s 148 -0.818965 7 H s 41 0.644637 2 C py 136 -0.632697 6 H s Vector 70 Occ=0.000000D+00 E= 6.325015D-01 MO Center= -6.1D-01, 8.8D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.220074 4 Cl s 93 -7.353282 4 Cl s 10 6.320126 1 C s 44 -5.394834 2 C px 39 -4.761934 2 C s 46 -3.986423 2 C pz 72 -3.764024 3 C s 45 2.898596 2 C py 137 -2.870377 6 H s 147 -2.870329 7 H s Vector 71 Occ=0.000000D+00 E= 6.515255D-01 MO Center= -6.5D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 17.860722 4 Cl s 39 12.516636 2 C s 10 -12.377866 1 C s 14 -10.731571 1 C s 93 -9.253413 4 Cl s 43 -6.895723 2 C s 46 -6.873174 2 C pz 45 4.997632 2 C py 137 3.773741 6 H s 147 3.773738 7 H s Vector 72 Occ=0.000000D+00 E= 6.794265D-01 MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.496362 1 C s 44 21.214732 2 C px 109 -15.607774 4 Cl s 43 -14.477971 2 C s 73 -12.595003 3 C px 46 9.268853 2 C pz 10 9.110741 1 C s 45 -6.739894 2 C py 167 6.543104 9 H s 158 -6.495712 8 H s Vector 73 Occ=0.000000D+00 E= 6.799182D-01 MO Center= 6.5D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.789049 2 C py 41 1.737733 2 C py 12 -1.552636 1 C py 46 -1.302382 2 C pz 42 1.263469 2 C pz 13 -1.128784 1 C pz 16 1.004792 1 C py 17 0.730811 1 C pz 138 -0.708821 6 H s 148 0.708959 7 H s Vector 74 Occ=0.000000D+00 E= 7.202201D-01 MO Center= -4.3D-01, 4.1D-01, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.459834 1 C s 72 -18.891843 3 C s 44 16.479460 2 C px 68 9.605583 3 C s 109 -7.966061 4 Cl s 15 6.796827 1 C px 10 -6.566044 1 C s 75 -5.294734 3 C pz 39 -4.828429 2 C s 40 -4.688887 2 C px Vector 75 Occ=0.000000D+00 E= 7.388482D-01 MO Center= 1.4D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.442243 2 C s 72 -20.209113 3 C s 39 -17.511978 2 C s 68 13.331132 3 C s 75 -4.755327 3 C pz 71 4.612246 3 C pz 46 -4.574370 2 C pz 14 -4.511315 1 C s 42 4.490633 2 C pz 44 4.501653 2 C px Vector 76 Occ=0.000000D+00 E= 7.766788D-01 MO Center= -4.2D-01, 3.0D-02, -4.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.847404 3 C s 43 -10.781957 2 C s 39 8.907418 2 C s 44 -7.115253 2 C px 10 -6.109777 1 C s 68 -4.558682 3 C s 69 3.502328 3 C px 109 2.913642 4 Cl s 14 -2.760728 1 C s 75 2.402509 3 C pz Vector 77 Occ=0.000000D+00 E= 8.113302D-01 MO Center= -2.2D-01, -2.0D-02, 2.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.055598 1 C s 72 -15.870913 3 C s 44 10.993908 2 C px 10 -7.197693 1 C s 68 4.678451 3 C s 15 4.586171 1 C px 40 -3.910215 2 C px 46 -3.896254 2 C pz 75 -3.538996 3 C pz 42 3.329535 2 C pz Vector 78 Occ=0.000000D+00 E= 8.515148D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.749115 2 C py 154 0.708804 7 H pz 143 0.632611 6 H py 42 0.544729 2 C pz 45 -0.462630 2 C py 83 0.445918 3 C dxy 133 -0.410635 5 H py 70 -0.378606 3 C py 144 -0.347093 6 H pz 46 -0.336440 2 C pz Vector 79 Occ=0.000000D+00 E= 8.994797D-01 MO Center= 4.4D-01, 7.1D-01, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.962554 1 C s 40 -5.451151 2 C px 72 -4.866244 3 C s 68 4.822117 3 C s 69 3.532209 3 C px 44 3.032773 2 C px 93 -2.965733 4 Cl s 71 2.883104 3 C pz 166 -2.238602 9 H s 70 -2.096371 3 C py Vector 80 Occ=0.000000D+00 E= 9.127600D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.549868 4 Cl py 25 0.542595 1 C dxy 83 -0.538372 3 C dxy 133 -0.525742 5 H py 136 0.520626 6 H s 146 -0.520637 7 H s 137 -0.511499 6 H s 147 0.511506 7 H s 41 -0.499234 2 C py 173 0.419206 9 H py Vector 81 Occ=0.000000D+00 E= 9.353088D-01 MO Center= 1.7D-01, 5.6D-01, -7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.663189 3 C s 10 10.254638 1 C s 43 -8.585384 2 C s 40 7.757532 2 C px 46 4.964096 2 C pz 44 -4.804538 2 C px 68 -4.597853 3 C s 45 -3.609512 2 C py 11 3.433029 1 C px 14 -3.421957 1 C s Vector 82 Occ=0.000000D+00 E= 9.413349D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.718912 2 C py 70 -1.299620 3 C py 42 1.249806 2 C pz 71 -0.944964 3 C pz 12 -0.792239 1 C py 13 -0.576038 1 C pz 173 0.528034 9 H py 45 -0.500866 2 C py 85 0.459535 3 C dyy 87 -0.459534 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.561802D-01 MO Center= 1.5D-01, -1.0D-01, 1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.914894 4 Cl s 10 -8.766165 1 C s 14 -6.338866 1 C s 42 -5.912541 2 C pz 40 -5.153143 2 C px 43 5.013008 2 C s 68 -4.573335 3 C s 41 4.299125 2 C py 92 -4.013465 4 Cl s 69 3.770806 3 C px Vector 84 Occ=0.000000D+00 E= 1.011189D+00 MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927399 8 H py 70 0.913044 3 C py 136 -0.821897 6 H s 146 0.821895 7 H s 12 0.787574 1 C py 164 -0.674331 8 H pz 71 0.663885 3 C pz 173 -0.616971 9 H py 13 0.572676 1 C pz 27 -0.545208 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.026364D+00 MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.561050 3 C s 39 -8.375018 2 C s 68 4.835034 3 C s 42 3.517825 2 C pz 43 -3.421552 2 C s 46 3.111059 2 C pz 10 2.719363 1 C s 41 -2.557893 2 C py 109 -2.476411 4 Cl s 69 -2.351957 3 C px Vector 86 Occ=0.000000D+00 E= 1.093688D+00 MO Center= -8.8D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.856344 1 C s 72 -7.294131 3 C s 39 -6.658891 2 C s 14 5.868704 1 C s 44 3.674640 2 C px 43 3.323226 2 C s 40 3.019666 2 C px 126 2.262363 5 H s 35 2.133312 2 C s 6 -2.083007 1 C s Vector 87 Occ=0.000000D+00 E= 1.107406D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.241214 1 C py 136 -1.946786 6 H s 146 1.946779 7 H s 13 1.629650 1 C pz 16 -1.210116 1 C py 41 -1.086795 2 C py 83 -1.023131 3 C dxy 138 1.003480 6 H s 148 -1.003477 7 H s 17 -0.879910 1 C pz Vector 88 Occ=0.000000D+00 E= 1.117755D+00 MO Center= -9.6D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.304650 3 C s 43 -11.794508 2 C s 46 5.535981 2 C pz 39 5.410981 2 C s 44 -4.328998 2 C px 45 -4.025336 2 C py 68 3.495277 3 C s 10 -2.997014 1 C s 42 -2.977370 2 C pz 13 2.959080 1 C pz Vector 89 Occ=0.000000D+00 E= 1.163114D+00 MO Center= -8.3D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.245926 1 C py 13 1.633080 1 C pz 25 1.219511 1 C dxy 83 1.142175 3 C dxy 137 -0.939535 6 H s 147 0.939551 7 H s 26 0.886739 1 C dxz 41 -0.874486 2 C py 84 0.830507 3 C dxz 54 0.808793 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.179735D+00 MO Center= -6.2D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.297630 1 C s 43 -12.772913 2 C s 10 7.575582 1 C s 44 7.345124 2 C px 109 -3.725135 4 Cl s 72 3.275495 3 C s 11 2.772422 1 C px 15 2.764541 1 C px 39 -2.416539 2 C s 35 -2.365867 2 C s Vector 91 Occ=0.000000D+00 E= 1.222160D+00 MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.664676 3 C s 39 -4.702976 2 C s 109 -4.111578 4 Cl s 72 3.810315 3 C s 46 3.612472 2 C pz 64 -3.201253 3 C s 43 -3.082748 2 C s 14 2.768347 1 C s 45 -2.626712 2 C py 82 -2.631400 3 C dxx Vector 92 Occ=0.000000D+00 E= 1.239850D+00 MO Center= -7.4D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.518485 1 C py 54 1.326934 2 C dxy 13 1.104147 1 C pz 25 -0.998340 1 C dxy 55 0.964875 2 C dxz 85 0.962731 3 C dyy 87 -0.962626 3 C dzz 136 -0.845143 6 H s 146 0.845169 7 H s 56 0.748791 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257429D+00 MO Center= -1.4D+00, 1.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.812724 1 C s 43 -6.492318 2 C s 93 -4.638173 4 Cl s 44 2.810291 2 C px 39 2.554321 2 C s 42 2.559725 2 C pz 11 2.350566 1 C px 72 2.311995 3 C s 35 -2.294678 2 C s 40 -1.971496 2 C px Vector 94 Occ=0.000000D+00 E= 1.273622D+00 MO Center= -4.1D-01, 4.5D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.590160 3 C s 69 -4.317068 3 C px 39 -3.662949 2 C s 64 -3.542798 3 C s 10 -3.355371 1 C s 42 3.214029 2 C pz 93 -2.719697 4 Cl s 85 -2.478337 3 C dyy 87 -2.434481 3 C dzz 41 -2.336992 2 C py Vector 95 Occ=0.000000D+00 E= 1.314725D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.707849 3 C s 43 -11.277955 2 C s 10 10.253251 1 C s 40 7.379650 2 C px 14 6.374239 1 C s 68 -6.251304 3 C s 46 5.635593 2 C pz 109 -5.622715 4 Cl s 73 -5.119314 3 C px 11 4.207698 1 C px Vector 96 Occ=0.000000D+00 E= 1.364753D+00 MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.717509 3 C dxy 12 1.637417 1 C py 137 -1.377256 6 H s 147 1.377272 7 H s 84 -1.248845 3 C dxz 13 1.190602 1 C pz 54 1.029119 2 C dxy 56 -0.900115 2 C dyy 58 0.900104 2 C dzz 144 0.873944 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393518D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.798118 2 C s 43 -17.465475 2 C s 72 13.022235 3 C s 68 -5.939935 3 C s 35 -3.719500 2 C s 56 -3.451693 2 C dyy 58 -3.169613 2 C dzz 11 -2.701615 1 C px 24 -2.617464 1 C dxx 46 2.622404 2 C pz Vector 98 Occ=0.000000D+00 E= 1.425302D+00 MO Center= -7.7D-01, 5.0D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.781051 3 C s 43 -6.999298 2 C s 44 -6.124825 2 C px 14 -5.467983 1 C s 39 4.422982 2 C s 109 3.543731 4 Cl s 42 -3.298642 2 C pz 126 -3.154456 5 H s 69 2.920842 3 C px 75 2.822259 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443390D+00 MO Center= -3.6D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.356754 2 C s 39 -12.342564 2 C s 14 -9.563902 1 C s 68 7.918450 3 C s 72 -7.837890 3 C s 71 3.844915 3 C pz 44 -3.806262 2 C px 157 3.426222 8 H s 73 3.338687 3 C px 40 -2.922067 2 C px Vector 100 Occ=0.000000D+00 E= 1.446554D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.884181 6 H s 146 -2.884232 7 H s 27 2.156589 1 C dyy 29 -2.156529 1 C dzz 12 -2.056854 1 C py 13 -1.495571 1 C pz 138 -1.408001 6 H s 148 1.408007 7 H s 28 -1.397720 1 C dyz 8 -1.215503 1 C py Vector 101 Occ=0.000000D+00 E= 1.468361D+00 MO Center= -4.8D-01, 6.9D-01, -9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.993875 1 C s 14 11.396007 1 C s 44 8.210862 2 C px 6 -5.903530 1 C s 68 5.089913 3 C s 43 -4.741891 2 C s 27 -4.679428 1 C dyy 24 -4.490071 1 C dxx 29 -4.469777 1 C dzz 72 -4.362889 3 C s Vector 102 Occ=0.000000D+00 E= 1.483479D+00 MO Center= -6.4D-02, 8.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.348424 1 C s 68 -6.923593 3 C s 44 6.462073 2 C px 43 -4.034580 2 C s 109 -3.851813 4 Cl s 73 -3.527440 3 C px 158 -3.517296 8 H s 87 2.953955 3 C dzz 126 -2.844195 5 H s 167 2.752180 9 H s Vector 103 Occ=0.000000D+00 E= 1.507575D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.584716 1 C dxy 26 2.606537 1 C dxz 136 2.443586 6 H s 146 -2.443618 7 H s 54 2.124246 2 C dxy 153 -1.694999 7 H py 144 -1.668211 6 H pz 12 -1.604033 1 C py 55 1.544605 2 C dxz 137 1.505246 6 H s Vector 104 Occ=0.000000D+00 E= 1.513089D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.123235 3 C s 39 -9.876111 2 C s 14 5.919351 1 C s 72 -5.686465 3 C s 44 3.878954 2 C px 10 3.344952 1 C s 157 -2.457117 8 H s 86 -2.209351 3 C dyz 75 -2.085417 3 C pz 156 -2.071001 8 H s Vector 105 Occ=0.000000D+00 E= 1.566911D+00 MO Center= -3.9D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.568841 3 C s 10 6.636900 1 C s 44 -6.009300 2 C px 14 -4.398382 1 C s 166 -3.667370 9 H s 43 -3.647028 2 C s 69 2.703273 3 C px 167 -2.675816 9 H s 156 2.622558 8 H s 82 2.391060 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.605401D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.401126 1 C s 6 5.261481 1 C s 43 -4.966311 2 C s 136 -3.495574 6 H s 146 -3.495570 7 H s 27 3.201022 1 C dyy 29 3.127833 1 C dzz 137 -3.081416 6 H s 147 -3.081411 7 H s 39 2.950297 2 C s Vector 107 Occ=0.000000D+00 E= 1.697392D+00 MO Center= -6.1D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.204224 1 C s 10 -6.624550 1 C s 44 4.985823 2 C px 43 -4.833647 2 C s 6 3.991504 1 C s 39 3.919577 2 C s 126 -3.810294 5 H s 93 3.395675 4 Cl s 55 3.238242 2 C dxz 109 -3.163274 4 Cl s Vector 108 Occ=0.000000D+00 E= 1.816146D+00 MO Center= 7.0D-01, -4.3D-01, 5.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.447995 4 Cl s 14 12.301453 1 C s 109 -12.354544 4 Cl s 44 6.493886 2 C px 43 -6.336507 2 C s 46 5.451830 2 C pz 72 5.181682 3 C s 119 -4.785982 4 Cl dxx 124 -4.658535 4 Cl dzz 122 -4.569102 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.852089D+00 MO Center= -2.3D-01, 2.5D-01, -3.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.641685 4 Cl s 82 5.284721 3 C dxx 166 -5.134696 9 H s 55 -4.343604 2 C dxz 10 -4.069182 1 C s 54 3.158337 2 C dxy 57 2.903553 2 C dyz 26 -2.246000 1 C dxz 58 -2.174704 2 C dzz 86 1.970138 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.983428D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.466308 3 C s 93 -6.371006 4 Cl s 156 -6.210217 8 H s 43 -5.646849 2 C s 53 -5.559813 2 C dxx 6 4.956440 1 C s 82 4.772841 3 C dxx 109 4.777608 4 Cl s 87 4.116183 3 C dzz 86 -3.928254 3 C dyz Vector 111 Occ=0.000000D+00 E= 2.312827D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.706248 4 Cl py 101 1.561019 4 Cl py 105 -1.240652 4 Cl pz 102 1.135053 4 Cl pz 107 1.013446 4 Cl py 108 0.736900 4 Cl pz 95 -0.610121 4 Cl py 111 -0.526720 4 Cl py 136 0.519455 6 H s 146 -0.519455 7 H s Vector 112 Occ=0.000000D+00 E= 2.402833D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381428 4 Cl dxy 115 1.004470 4 Cl dxz 120 -0.894609 4 Cl dxy 121 -0.650491 4 Cl dxz 116 0.379325 4 Cl dyy 118 -0.379325 4 Cl dzz 25 0.313395 1 C dxy 54 0.272614 2 C dxy 122 -0.255306 4 Cl dyy 124 0.255303 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.413451D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.272981 3 C s 14 -7.944962 1 C s 44 -5.699604 2 C px 43 -4.337474 2 C s 46 3.537789 2 C pz 45 -2.572409 2 C py 75 2.297535 3 C pz 15 -2.243750 1 C px 103 -2.072438 4 Cl px 10 1.781486 1 C s Vector 114 Occ=0.000000D+00 E= 2.445931D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.239788 2 C s 72 -4.183219 3 C s 10 -3.191672 1 C s 39 3.035355 2 C s 14 -2.411218 1 C s 68 -1.677172 3 C s 46 -1.483226 2 C pz 6 1.316710 1 C s 109 1.189717 4 Cl s 45 1.078486 2 C py Vector 115 Occ=0.000000D+00 E= 2.509351D+00 MO Center= 6.5D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.853097 3 C s 109 -3.842944 4 Cl s 14 2.925112 1 C s 46 2.372205 2 C pz 68 2.309050 3 C s 43 -2.193910 2 C s 10 -2.071223 1 C s 40 -2.080797 2 C px 126 -1.916288 5 H s 45 -1.724881 2 C py Vector 116 Occ=0.000000D+00 E= 2.531583D+00 MO Center= 6.1D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.822848 4 Cl dyy 118 -0.822848 4 Cl dzz 122 -0.717541 4 Cl dyy 124 0.717542 4 Cl dzz 114 -0.668526 4 Cl dxy 120 0.581906 4 Cl dxy 117 -0.533337 4 Cl dyz 136 0.520432 6 H s 146 -0.520435 7 H s 115 -0.486100 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590139D+00 MO Center= 3.3D-01, -5.5D-01, 7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.085328 2 C s 14 2.862777 1 C s 44 2.831134 2 C px 93 -2.749517 4 Cl s 68 -2.472863 3 C s 72 -2.198251 3 C s 82 1.977201 3 C dxx 166 -1.806904 9 H s 119 1.488705 4 Cl dxx 58 -1.404381 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603520D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.157877 6 H s 146 -2.157885 7 H s 12 -1.228397 1 C py 138 -0.923729 6 H s 148 0.923730 7 H s 135 -0.910588 6 H s 145 0.910589 7 H s 13 -0.893201 1 C pz 16 0.894881 1 C py 153 -0.693617 7 H py Vector 119 Occ=0.000000D+00 E= 2.749131D+00 MO Center= -1.5D-01, -1.3D-01, 1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.129296 4 Cl s 43 3.098222 2 C s 126 -3.087316 5 H s 14 -3.056828 1 C s 39 -1.858493 2 C s 6 1.669798 1 C s 121 1.519121 4 Cl dxz 57 1.288137 2 C dyz 92 -1.244015 4 Cl s 42 -1.210555 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808085D+00 MO Center= -3.7D-01, 2.9D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.809575 6 H s 146 -1.809597 7 H s 12 -1.068620 1 C py 37 -1.011134 2 C py 25 0.798658 1 C dxy 33 0.796351 2 C py 41 0.798833 2 C py 13 -0.777014 1 C pz 38 -0.735218 2 C pz 45 -0.663278 2 C py Vector 121 Occ=0.000000D+00 E= 2.841460D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.146012 3 C s 14 -4.805485 1 C s 156 4.556511 8 H s 43 -3.577720 2 C s 44 -2.968937 2 C px 82 -2.962522 3 C dxx 64 -2.835648 3 C s 10 2.638366 1 C s 46 2.591863 2 C pz 166 2.456737 9 H s Vector 122 Occ=0.000000D+00 E= 2.870556D+00 MO Center= 2.5D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.498710 3 C s 14 6.367806 1 C s 44 4.001774 2 C px 166 -3.003161 9 H s 156 -2.670114 8 H s 109 -2.529059 4 Cl s 68 2.420948 3 C s 43 2.338036 2 C s 39 -2.053896 2 C s 136 2.049963 6 H s Vector 123 Occ=0.000000D+00 E= 2.910646D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091477 3 C py 37 -0.901498 2 C py 62 -0.790549 3 C py 67 0.793636 3 C pz 38 -0.655499 2 C pz 33 0.581923 2 C py 63 -0.574827 3 C pz 83 -0.476884 3 C dxy 34 0.423130 2 C pz 85 -0.369603 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.961242D+00 MO Center= 2.5D-01, 6.3D-01, -8.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.780233 9 H s 40 3.667557 2 C px 69 -3.480312 3 C px 93 -3.385245 4 Cl s 10 3.027396 1 C s 156 -2.355207 8 H s 42 1.758173 2 C pz 39 -1.674015 2 C s 14 -1.514407 1 C s 71 -1.509004 3 C pz Vector 125 Occ=0.000000D+00 E= 3.024095D+00 MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.383640 1 C s 43 -3.865395 2 C s 136 3.638275 6 H s 146 3.638277 7 H s 6 -3.443038 1 C s 126 3.372581 5 H s 166 3.265905 9 H s 64 -3.176933 3 C s 156 2.352434 8 H s 93 2.299856 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141039D+00 MO Center= -2.9D-01, 4.4D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.799377 1 C s 40 2.567026 2 C px 93 -2.340233 4 Cl s 14 1.896195 1 C s 68 -1.729655 3 C s 72 -1.659690 3 C s 71 -1.429008 3 C pz 136 -1.404434 6 H s 146 -1.404459 7 H s 11 1.360112 1 C px Vector 127 Occ=0.000000D+00 E= 3.145699D+00 MO Center= -5.8D-01, 5.0D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.843554 6 H s 146 -1.843560 7 H s 12 -1.202647 1 C py 25 0.968197 1 C dxy 13 -0.874470 1 C pz 77 0.766350 3 C dxy 8 -0.722478 1 C py 26 0.703998 1 C dxz 19 -0.558053 1 C dxy 78 0.557228 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.172052D+00 MO Center= -7.2D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.374102 2 C s 72 -3.567675 3 C s 39 -2.522385 2 C s 64 2.489656 3 C s 14 -2.203795 1 C s 68 -1.819136 3 C s 87 1.616513 3 C dzz 46 -1.601786 2 C pz 85 1.445493 3 C dyy 55 1.391086 2 C dxz Vector 129 Occ=0.000000D+00 E= 3.177312D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.852796 6 H s 146 -0.852792 7 H s 48 -0.583364 2 C dxy 79 0.558181 3 C dyy 81 -0.558183 3 C dzz 37 0.504297 2 C py 49 -0.424175 2 C dxz 38 0.366710 2 C pz 80 -0.361804 3 C dyz 135 -0.361080 6 H s Vector 130 Occ=0.000000D+00 E= 3.228490D+00 MO Center= -5.0D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.922420 3 C dxy 25 0.914339 1 C dxy 19 -0.750940 1 C dxy 78 -0.670710 3 C dxz 26 0.664834 1 C dxz 136 0.645920 6 H s 146 -0.645929 7 H s 20 -0.546024 1 C dxz 83 0.506917 3 C dxy 27 0.424244 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260039D+00 MO Center= -4.0D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.279514 2 C s 68 -3.977059 3 C s 14 -3.626630 1 C s 72 -2.822569 3 C s 126 -2.380741 5 H s 82 1.971891 3 C dxx 64 1.831626 3 C s 57 1.393883 2 C dyz 6 1.361838 1 C s 46 -1.351514 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277364D+00 MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.753468 1 C s 68 2.721211 3 C s 10 2.523683 1 C s 43 -2.376155 2 C s 93 -2.176410 4 Cl s 44 2.131137 2 C px 42 2.020736 2 C pz 40 1.962022 2 C px 69 -1.832380 3 C px 39 -1.820891 2 C s Vector 133 Occ=0.000000D+00 E= 3.404593D+00 MO Center= -7.5D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.378780 1 C s 72 6.745545 3 C s 43 -5.915992 2 C s 40 5.423473 2 C px 14 3.081145 1 C s 109 -3.025160 4 Cl s 11 2.975388 1 C px 46 2.980360 2 C pz 68 -2.560652 3 C s 45 -2.167091 2 C py Vector 134 Occ=0.000000D+00 E= 3.466373D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.056561 1 C dxy 8 1.016016 1 C py 26 -0.768241 1 C dxz 9 0.738766 1 C pz 48 -0.658884 2 C dxy 19 0.602817 1 C dxy 144 0.602787 6 H pz 153 0.597509 7 H py 136 -0.593627 6 H s 146 0.593643 7 H s Vector 135 Occ=0.000000D+00 E= 3.502788D+00 MO Center= -3.3D-01, 4.7D-01, -6.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.373458 3 C s 68 -3.232989 3 C s 44 -3.134184 2 C px 14 -2.607835 1 C s 6 -2.217575 1 C s 166 -2.217788 9 H s 69 2.066771 3 C px 136 1.988101 6 H s 146 1.988093 7 H s 10 1.821867 1 C s Vector 136 Occ=0.000000D+00 E= 3.505887D+00 MO Center= -7.8D-01, 4.9D-01, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.536609 1 C s 72 4.100208 3 C s 43 -3.691784 2 C s 40 2.841714 2 C px 68 -2.649374 3 C s 11 2.489614 1 C px 6 -2.407598 1 C s 166 2.085370 9 H s 14 2.007294 1 C s 46 1.893190 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564672D+00 MO Center= -7.2D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.617490 2 C dxy 12 1.492363 1 C py 25 1.222947 1 C dxy 55 1.176050 2 C dxz 13 1.085047 1 C pz 136 -1.066632 6 H s 146 1.066718 7 H s 48 -0.914433 2 C dxy 26 0.889291 1 C dxz 19 -0.758425 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573450D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.336686 1 C s 72 -3.172475 3 C s 126 3.155617 5 H s 156 -3.126202 8 H s 64 2.790318 3 C s 44 2.503669 2 C px 9 2.034468 1 C pz 109 -1.936212 4 Cl s 10 1.923363 1 C s 43 1.873059 2 C s Vector 139 Occ=0.000000D+00 E= 3.615584D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.943548 2 C s 68 -4.424341 3 C s 43 -4.240205 2 C s 72 3.127969 3 C s 42 -2.979761 2 C pz 53 2.646550 2 C dxx 6 -2.514027 1 C s 10 -2.393186 1 C s 24 -2.194660 1 C dxx 69 2.196957 3 C px Vector 140 Occ=0.000000D+00 E= 3.621921D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.177989 6 H s 146 -3.177934 7 H s 8 -2.582692 1 C py 12 -1.893319 1 C py 9 -1.877962 1 C pz 13 -1.376683 1 C pz 153 -1.347931 7 H py 27 1.328387 1 C dyy 29 -1.328418 1 C dzz 144 -1.298655 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672223D+00 MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.786128 8 H s 64 4.545897 3 C s 43 3.224873 2 C s 72 -3.177263 3 C s 166 -2.979320 9 H s 82 2.705865 3 C dxx 87 2.558712 3 C dzz 86 -2.349774 3 C dyz 126 -2.120146 5 H s 53 -2.100831 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.691189D+00 MO Center= 2.8D-02, 5.3D-01, -7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.979263 2 C dxy 48 -0.761593 2 C dxy 56 0.737915 2 C dyy 58 -0.737922 2 C dzz 55 0.712053 2 C dxz 70 -0.673094 3 C py 50 -0.627661 2 C dyy 52 0.627662 2 C dzz 49 -0.553775 2 C dxz 25 0.536126 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.788006D+00 MO Center= -2.7D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.087086 2 C s 14 2.908045 1 C s 84 -2.614169 3 C dxz 156 2.530603 8 H s 72 2.045660 3 C s 83 1.900824 3 C dxy 67 1.693891 3 C pz 55 1.513012 2 C dxz 6 -1.474983 1 C s 26 1.479422 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812260D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.718953 7 H pz 140 0.664540 6 H py 130 -0.588847 5 H py 154 -0.529337 7 H pz 143 -0.493551 6 H py 133 0.450513 5 H py 131 -0.428165 5 H pz 134 0.327576 5 H pz 141 -0.281485 6 H pz 41 0.196965 2 C py Vector 145 Occ=0.000000D+00 E= 3.819500D+00 MO Center= -4.9D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.918166 1 C s 44 4.973117 2 C px 72 -3.436275 3 C s 28 -2.230336 1 C dyz 68 2.120743 3 C s 6 -2.056842 1 C s 40 -2.011894 2 C px 75 -1.876096 3 C pz 158 -1.797714 8 H s 156 1.783848 8 H s Vector 146 Occ=0.000000D+00 E= 3.888574D+00 MO Center= -1.4D-02, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.103753 2 C s 166 -3.782264 9 H s 72 -3.700886 3 C s 82 3.169248 3 C dxx 65 2.270206 3 C px 39 -1.874646 2 C s 55 -1.773230 2 C dxz 14 -1.656108 1 C s 40 1.534768 2 C px 64 1.396348 3 C s Vector 147 Occ=0.000000D+00 E= 3.953872D+00 MO Center= -1.3D+00, 4.0D-01, -5.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.678577 1 C dxy 139 0.625624 6 H px 149 -0.625627 7 H px 8 -0.551117 1 C py 160 0.528994 8 H py 26 0.493409 1 C dxz 19 -0.472181 1 C dxy 136 0.456671 6 H s 146 -0.456663 7 H s 142 -0.431522 6 H px Vector 148 Occ=0.000000D+00 E= 3.976158D+00 MO Center= 7.5D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.777787 9 H py 173 -0.621241 9 H py 171 0.565548 9 H pz 160 0.458064 8 H py 174 -0.451719 9 H pz 77 -0.408189 3 C dxy 83 0.400963 3 C dxy 163 -0.377568 8 H py 70 0.370033 3 C py 161 0.333069 8 H pz Vector 149 Occ=0.000000D+00 E= 4.008864D+00 MO Center= 2.1D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.701902 3 C dxy 83 -0.691508 3 C dxy 160 0.604957 8 H py 163 -0.549463 8 H py 78 0.510370 3 C dxz 170 -0.505558 9 H py 84 -0.502808 3 C dxz 173 0.471771 9 H py 161 0.439878 8 H pz 164 -0.399530 8 H pz Vector 150 Occ=0.000000D+00 E= 4.016194D+00 MO Center= -2.1D-01, 6.8D-01, -9.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.584324 3 C s 14 -2.564024 1 C s 46 1.793263 2 C pz 39 1.759492 2 C s 44 -1.363715 2 C px 45 -1.303924 2 C py 43 -1.161245 2 C s 109 -1.147550 4 Cl s 53 -1.012620 2 C dxx 68 -0.896332 3 C s Vector 151 Occ=0.000000D+00 E= 4.051628D+00 MO Center= -1.2D+00, 3.7D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.726657 1 C s 39 -3.192317 2 C s 68 2.393937 3 C s 156 -1.487366 8 H s 40 -1.400823 2 C px 126 -1.397700 5 H s 11 -1.369915 1 C px 7 -1.224148 1 C px 72 -1.192755 3 C s 137 -1.152519 6 H s Vector 152 Occ=0.000000D+00 E= 4.114192D+00 MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.775168 1 C py 130 0.771393 5 H py 133 -0.765264 5 H py 13 0.563647 1 C pz 131 0.560896 5 H pz 134 -0.556438 5 H pz 8 -0.514855 1 C py 27 0.498595 1 C dyy 29 -0.498604 1 C dzz 19 0.488502 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.145887D+00 MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.895498 3 C s 39 1.794627 2 C s 14 -1.177952 1 C s 28 -1.153197 1 C dyz 82 1.055521 3 C dxx 55 -1.047230 2 C dxz 71 -1.037030 3 C pz 42 -0.974585 2 C pz 13 0.925455 1 C pz 40 0.845391 2 C px Vector 154 Occ=0.000000D+00 E= 4.159617D+00 MO Center= -1.4D-01, 6.9D-01, -9.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.876613 2 C s 68 -3.062098 3 C s 55 2.085156 2 C dxz 54 -1.516163 2 C dxy 166 1.457840 9 H s 14 1.431322 1 C s 82 -1.379224 3 C dxx 72 -1.249581 3 C s 69 1.233053 3 C px 57 -1.119895 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182738D+00 MO Center= -6.8D-01, 6.5D-01, -9.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.353487 3 C s 64 -2.733256 3 C s 82 -2.740974 3 C dxx 39 -2.570370 2 C s 166 2.183717 9 H s 57 -2.113943 2 C dyz 14 -1.689234 1 C s 43 1.529759 2 C s 58 1.520872 2 C dzz 156 1.377434 8 H s Vector 156 Occ=0.000000D+00 E= 4.261029D+00 MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.505855 2 C s 10 3.283888 1 C s 93 -2.497013 4 Cl s 68 2.156422 3 C s 166 -1.968075 9 H s 82 1.662612 3 C dxx 11 1.544722 1 C px 42 1.480057 2 C pz 57 1.397110 2 C dyz 72 1.392255 3 C s Vector 157 Occ=0.000000D+00 E= 4.480397D+00 MO Center= -2.6D-01, 5.6D-01, -7.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.722776 2 C s 72 4.474341 3 C s 14 4.393365 1 C s 68 -3.470158 3 C s 109 -3.350935 4 Cl s 39 3.203981 2 C s 93 2.448804 4 Cl s 46 2.430098 2 C pz 156 2.050938 8 H s 10 1.783660 1 C s Vector 158 Occ=0.000000D+00 E= 4.593916D+00 MO Center= 6.0D-01, -3.5D-01, 4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.117352 4 Cl s 92 6.323022 4 Cl s 14 6.086635 1 C s 109 -5.719305 4 Cl s 119 -3.993231 4 Cl dxx 122 -3.884083 4 Cl dyy 124 -3.860946 4 Cl dzz 91 -3.431755 4 Cl s 44 3.005887 2 C px 116 -2.952665 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771090D+00 MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.418744 4 Cl s 14 -2.762318 1 C s 109 -2.743760 4 Cl s 6 -2.506313 1 C s 43 2.497965 2 C s 53 2.507886 2 C dxx 64 -2.315144 3 C s 166 2.272756 9 H s 82 -2.259791 3 C dxx 35 2.224541 2 C s Vector 160 Occ=0.000000D+00 E= 5.067748D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.200814 1 C s 44 3.347305 2 C px 109 -2.283814 4 Cl s 72 -2.227151 3 C s 73 -1.680470 3 C px 167 1.365708 9 H s 65 1.334217 3 C px 93 1.300652 4 Cl s 75 -1.218896 3 C pz 157 -1.119942 8 H s Vector 161 Occ=0.000000D+00 E= 5.071445D+00 MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168549 1 C py 136 -0.876950 6 H s 146 0.876934 7 H s 150 0.860631 7 H py 9 0.849716 1 C pz 141 0.798810 6 H pz 19 -0.735581 1 C dxy 21 -0.599761 1 C dyy 23 0.599765 1 C dzz 20 -0.534879 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.105631D+00 MO Center= -7.5D-03, 7.2D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.696269 2 C s 14 -2.882349 1 C s 36 2.039034 2 C px 67 -1.979106 3 C pz 39 -1.942592 2 C s 44 -1.947828 2 C px 35 1.737785 2 C s 72 -1.622626 3 C s 38 -1.532273 2 C pz 84 1.461753 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.209285D+00 MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.722122 2 C s 14 -1.863761 1 C s 55 -1.842404 2 C dxz 57 1.515679 2 C dyz 82 1.514878 3 C dxx 126 -1.397445 5 H s 44 -1.362940 2 C px 9 -1.340534 1 C pz 54 1.339651 2 C dxy 39 -1.317501 2 C s Vector 164 Occ=0.000000D+00 E= 8.661206D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.850902 2 C s 39 -5.118871 2 C s 64 -5.083963 3 C s 35 -4.770965 2 C s 72 -3.407500 3 C s 14 -3.302110 1 C s 68 -3.020059 3 C s 47 2.376284 2 C dxx 50 2.364575 2 C dyy 52 2.354919 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.848962D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.427017 1 C s 6 6.471138 1 C s 14 3.635174 1 C s 21 -3.114298 1 C dyy 23 -3.110553 1 C dzz 18 -3.074216 1 C dxx 43 -2.893866 2 C s 29 -2.480368 1 C dzz 27 -2.440359 1 C dyy 24 -2.396330 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969942D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.467511 2 C s 68 -6.158372 3 C s 64 -4.455287 3 C s 35 4.096914 2 C s 43 -3.303289 2 C s 72 3.072579 3 C s 10 -2.691069 1 C s 79 2.292021 3 C dyy 81 2.292536 3 C dzz 76 2.273946 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440495D+01 MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.257841 4 Cl s 92 4.880046 4 Cl s 90 -3.143838 4 Cl s 109 -3.040903 4 Cl s 113 -2.628552 4 Cl dxx 116 -2.631742 4 Cl dyy 118 -2.632250 4 Cl dzz 14 2.274609 1 C s 119 -2.083535 4 Cl dxx 122 -2.069329 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596859D+01 MO Center= 6.6D-01, -6.6D-01, 9.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789128 4 Cl py 95 2.764471 4 Cl py 99 2.028038 4 Cl pz 96 2.010109 4 Cl pz 101 -1.972594 4 Cl py 102 -1.434318 4 Cl pz 104 1.048690 4 Cl py 105 0.762526 4 Cl pz 107 -0.509341 4 Cl py 108 -0.370353 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625680D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.020852 3 C s 97 -3.094828 4 Cl px 94 -3.075621 4 Cl px 14 -2.920100 1 C s 43 -2.618663 2 C s 44 -2.386433 2 C px 100 2.238628 4 Cl px 46 1.805033 2 C pz 45 -1.312482 2 C py 103 -1.289809 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.745542D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.589778 4 Cl pz 99 2.576977 4 Cl pz 10 2.350611 1 C s 102 -2.062555 4 Cl pz 43 -1.879166 2 C s 95 -1.883088 4 Cl py 98 -1.873780 4 Cl py 105 1.675264 4 Cl pz 94 1.633188 4 Cl px 97 1.625319 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.477980D+01 MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.388658 2 C s 64 -5.350866 3 C s 39 -4.850137 2 C s 68 -4.749647 3 C s 14 -4.057551 1 C s 60 3.330526 3 C s 35 -3.204781 2 C s 72 -2.808181 3 C s 31 2.727495 2 C s 6 -2.114830 1 C s Vector 172 Occ=0.000000D+00 E= 3.551460D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.843398 1 C s 6 5.730970 1 C s 2 -4.390061 1 C s 14 3.056316 1 C s 29 -2.720619 1 C dzz 21 -2.690076 1 C dyy 23 -2.682048 1 C dzz 18 -2.643601 1 C dxx 24 -2.644287 1 C dxx 27 -2.631317 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.581188D+01 MO Center= 1.3D-01, 5.1D-01, -7.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.667165 2 C s 68 -6.816986 3 C s 43 -5.570737 2 C s 72 4.454012 3 C s 35 4.346687 2 C s 31 -3.602421 2 C s 64 -3.133698 3 C s 60 2.824193 3 C s 53 -2.498374 2 C dxx 56 -2.475955 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979043 4 Cl s 90 -1.765989 4 Cl s 88 -1.555286 4 Cl s 93 1.184519 4 Cl s 92 1.092160 4 Cl s 91 0.777108 4 Cl s 109 -0.701940 4 Cl s 113 -0.622576 4 Cl dxx 116 -0.623141 4 Cl dyy 118 -0.623235 4 Cl dzz center of mass -------------- x = 0.11258213 y = -0.08356642 z = 0.11492832 moments of inertia (a.u.) ------------------ 315.196135352363 45.005936482517 -61.895945612056 45.005936482517 439.993174341482 144.618741603918 -61.895945612056 144.618741603918 346.257009028782 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.449603 -0.067939 -0.067939 -0.313725 1 0 1 0 0.305008 0.053753 0.053753 0.197502 1 0 0 1 -0.419472 -0.073943 -0.073943 -0.271587 2 2 0 0 -22.046806 -82.944865 -82.944865 143.842925 2 1 1 0 0.110133 10.737847 10.737847 -21.365561 2 1 0 1 -0.151462 -14.767591 -14.767591 29.383720 2 0 2 0 -24.117625 -43.632668 -43.632668 63.147710 2 0 1 1 -0.974149 39.132499 39.132499 -79.239147 2 0 0 2 -23.486224 -68.996808 -68.996808 114.507392 Line search: step= 1.00 grad=-3.0D-04 hess= 1.2D-04 energy= -577.262000 mode=downhill new step= 1.28 predicted energy= -577.262010 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "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 -1.62507805 0.20984962 -0.28860274 2 C 6.0000 -0.14358040 0.26484796 -0.36424057 3 C 6.0000 0.58697388 0.91163353 -1.25375385 4 Cl 17.0000 0.65476360 -0.65525045 0.90115583 5 H 1.0000 -2.06174594 0.79727238 -1.09647234 6 H 1.0000 -1.97645270 0.60329735 0.66728191 7 H 1.0000 -1.97645654 -0.82077162 -0.36819456 8 H 1.0000 0.09394122 1.47878518 -2.03374747 9 H 1.0000 1.66738927 0.89645577 -1.23288018 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 149.3868387518 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.4014738736 0.2527850790 -0.3476084772 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 8.4 Time prior to 1st pass: 8.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620042672 -7.27D+02 8.25D-05 3.12D-05 8.6 d= 0,ls=0.0,diis 2 -577.2620072267 -2.96D-06 5.71D-05 1.17D-05 8.9 d= 0,ls=0.0,diis 3 -577.2620076755 -4.49D-07 2.09D-05 7.87D-06 9.2 d= 0,ls=0.0,diis 4 -577.2620086249 -9.49D-07 2.81D-06 1.55D-07 9.4 Total DFT energy = -577.262008624912 One electron energy = -1088.552619664988 Coulomb energy = 407.971284853617 Exchange-Corr. energy = -46.067512565376 Nuclear repulsion energy = 149.386838751836 Numeric. integr. density = 39.999996568775 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017279D+02 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029825D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565135 2 C s 31 0.455225 2 C s 39 0.057769 2 C s 43 -0.051296 2 C s 72 0.028430 3 C s Vector 3 Occ=2.000000D+00 E=-1.023574D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565107 1 C s 2 0.455032 1 C s 10 0.052074 1 C s 6 0.029609 1 C s Vector 4 Occ=2.000000D+00 E=-1.022812D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564998 3 C s 60 0.455115 3 C s 68 0.049254 3 C s 64 0.031144 3 C s Vector 5 Occ=2.000000D+00 E=-9.537394D+00 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609817 4 Cl s 90 0.503289 4 Cl s 89 -0.328081 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.273879D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886255 4 Cl pz 95 -0.644416 4 Cl py 94 0.560706 4 Cl px 99 0.237964 4 Cl pz 98 -0.173029 4 Cl py 97 0.150552 4 Cl px 102 0.039057 4 Cl pz 101 -0.028399 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.264932D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996029 4 Cl py 96 0.724235 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042992 4 Cl py 102 0.031261 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.264434D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096327 4 Cl px 96 -0.453731 4 Cl pz 95 0.329919 4 Cl py 97 0.294288 4 Cl px 99 -0.121797 4 Cl pz 98 0.088562 4 Cl py 100 0.047271 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.047736D-01 MO Center= 2.0D-01, -1.5D-01, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.508141 4 Cl s 35 0.299011 2 C s 91 -0.284708 4 Cl s 93 0.188055 4 Cl s 90 -0.154517 4 Cl s 6 0.131379 1 C s 64 0.131936 3 C s 109 0.129793 4 Cl s 14 -0.127026 1 C s 31 -0.106497 2 C s Vector 10 Occ=2.000000D+00 E=-7.918875D-01 MO Center= -1.5D-01, 9.1D-02, -1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.464933 4 Cl s 91 -0.256656 4 Cl s 6 -0.235071 1 C s 64 -0.214929 3 C s 35 -0.207596 2 C s 93 0.190633 4 Cl s 90 -0.139345 4 Cl s 14 -0.137260 1 C s 109 0.122221 4 Cl s 2 0.088235 1 C s Vector 11 Occ=2.000000D+00 E=-7.331405D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.332095 1 C s 64 -0.327134 3 C s 36 -0.123274 2 C px 2 -0.119837 1 C s 72 -0.120081 3 C s 60 0.114724 3 C s 10 0.100828 1 C s 68 -0.094945 3 C s 32 -0.085402 2 C px 1 -0.079846 1 C s Vector 12 Occ=2.000000D+00 E=-5.666170D-01 MO Center= 2.8D-03, 3.9D-01, -5.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338686 2 C s 64 -0.207629 3 C s 92 -0.198545 4 Cl s 93 -0.149753 4 Cl s 7 0.124950 1 C px 105 -0.124374 4 Cl pz 6 -0.119506 1 C s 91 0.113577 4 Cl s 156 -0.109430 8 H s 31 -0.104119 2 C s Vector 13 Occ=2.000000D+00 E=-4.968589D-01 MO Center= 7.7D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190588 3 C px 166 0.182218 9 H s 105 -0.157195 4 Cl pz 93 -0.147856 4 Cl s 61 0.138474 3 C px 92 -0.124424 4 Cl s 38 0.116410 2 C pz 104 0.114300 4 Cl py 165 0.112023 9 H s 9 0.106122 1 C pz Vector 14 Occ=2.000000D+00 E=-4.726063D-01 MO Center= -3.6D-01, 5.6D-01, -7.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.233315 3 C s 36 0.177784 2 C px 67 0.172810 3 C pz 7 -0.164462 1 C px 156 -0.164804 8 H s 103 0.149378 4 Cl px 126 0.129082 5 H s 66 -0.125654 3 C py 32 0.122418 2 C px 63 0.121610 3 C pz Vector 15 Occ=2.000000D+00 E=-4.538286D-01 MO Center= -1.3D+00, 8.4D-02, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211538 1 C py 136 0.184456 6 H s 146 -0.184456 7 H s 9 0.153813 1 C pz 4 0.145343 1 C py 12 0.124175 1 C py 135 0.121493 6 H s 145 -0.121493 7 H s 37 0.120151 2 C py 5 0.105682 1 C pz Vector 16 Occ=2.000000D+00 E=-4.082809D-01 MO Center= -1.0D+00, 3.4D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.198321 5 H s 9 0.195092 1 C pz 65 -0.148203 3 C px 8 -0.141856 1 C py 5 0.135620 1 C pz 166 -0.131069 9 H s 125 -0.127464 5 H s 136 0.126058 6 H s 146 0.126058 7 H s 13 0.120338 1 C pz Vector 17 Occ=2.000000D+00 E=-3.889213D-01 MO Center= 1.6D-01, 3.3D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.238694 4 Cl pz 104 -0.173561 4 Cl py 156 -0.158913 8 H s 7 0.155615 1 C px 96 -0.153042 4 Cl pz 36 -0.149154 2 C px 14 0.143702 1 C s 65 0.144033 3 C px 166 0.129928 9 H s 102 0.113132 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.601388D-01 MO Center= 1.0D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.368895 4 Cl py 105 0.268233 4 Cl pz 95 -0.222012 4 Cl py 107 0.212513 4 Cl py 96 -0.161431 4 Cl pz 101 0.162084 4 Cl py 108 0.154523 4 Cl pz 102 0.117855 4 Cl pz 37 0.115011 2 C py 136 -0.104947 6 H s Vector 19 Occ=2.000000D+00 E=-3.229619D-01 MO Center= 5.1D-01, -5.4D-01, 7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.630882 3 C s 103 0.500887 4 Cl px 106 0.331144 4 Cl px 14 -0.313147 1 C s 94 -0.304355 4 Cl px 44 -0.265987 2 C px 43 -0.247127 2 C s 100 0.226677 4 Cl px 46 0.207284 2 C pz 105 -0.192506 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.705801D-01 MO Center= 3.1D-01, 2.7D-01, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.264001 4 Cl py 66 -0.215169 3 C py 105 0.191961 4 Cl pz 107 0.189853 4 Cl py 70 -0.186338 3 C py 37 -0.175386 2 C py 67 -0.156455 3 C pz 95 -0.156411 4 Cl py 41 -0.144640 2 C py 62 -0.138063 3 C py Vector 21 Occ=0.000000D+00 E=-7.143022D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.692400 2 C py 74 -0.608122 3 C py 46 0.503468 2 C pz 138 -0.484232 6 H s 148 0.484239 7 H s 75 -0.442172 3 C pz 41 0.362775 2 C py 70 -0.285834 3 C py 42 0.263782 2 C pz 37 0.240525 2 C py Vector 22 Occ=0.000000D+00 E=-4.032866D-04 MO Center= -1.4D+00, 7.1D-01, -9.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.335523 1 C s 43 -4.184852 2 C s 72 1.851032 3 C s 158 -1.310197 8 H s 128 -1.198724 5 H s 44 1.122354 2 C px 138 -1.015292 6 H s 148 -1.015289 7 H s 15 0.582172 1 C px 168 -0.549714 9 H s Vector 23 Occ=0.000000D+00 E= 2.166977D-02 MO Center= -7.4D-01, 1.9D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.664256 2 C s 158 2.323753 8 H s 72 -2.280494 3 C s 109 -1.920652 4 Cl s 138 -1.516799 6 H s 148 -1.516798 7 H s 14 1.443033 1 C s 73 1.205515 3 C px 168 -1.184635 9 H s 128 0.841269 5 H s Vector 24 Occ=0.000000D+00 E= 2.541657D-02 MO Center= 1.1D+00, 8.8D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.043449 1 C s 168 3.611219 9 H s 72 -3.434145 3 C s 44 3.063124 2 C px 109 -2.139528 4 Cl s 73 -1.932303 3 C px 43 -1.783811 2 C s 128 -1.471195 5 H s 46 1.004211 2 C pz 15 0.893556 1 C px Vector 25 Occ=0.000000D+00 E= 3.425474D-02 MO Center= 3.2D-01, -1.5D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.137346 1 C s 109 -7.187236 4 Cl s 44 6.407506 2 C px 43 -5.817758 2 C s 46 4.467856 2 C pz 72 4.374962 3 C s 73 -4.142742 3 C px 158 -3.643312 8 H s 45 -3.248682 2 C py 168 2.852581 9 H s Vector 26 Occ=0.000000D+00 E= 4.798893D-02 MO Center= -2.1D+00, -3.5D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.465680 6 H s 148 -3.465692 7 H s 16 -1.066191 1 C py 17 -0.775232 1 C pz 45 0.314918 2 C py 46 0.228917 2 C pz 137 -0.213502 6 H s 147 0.213495 7 H s 70 -0.143983 3 C py 41 0.115133 2 C py Vector 27 Occ=0.000000D+00 E= 5.649055D-02 MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.132691 2 C s 14 -5.944958 1 C s 158 -4.516963 8 H s 128 4.104688 5 H s 168 3.753883 9 H s 72 -3.038856 3 C s 15 -1.886065 1 C px 75 -1.705693 3 C pz 73 -1.548904 3 C px 17 1.412711 1 C pz Vector 28 Occ=0.000000D+00 E= 6.277524D-02 MO Center= -6.9D-01, 6.9D-01, -9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.334522 2 C s 72 -15.938998 3 C s 14 -11.093295 1 C s 46 -6.303435 2 C pz 109 5.865857 4 Cl s 45 4.583366 2 C py 73 4.231059 3 C px 15 -3.403460 1 C px 44 -3.162979 2 C px 128 -2.358530 5 H s Vector 29 Occ=0.000000D+00 E= 8.537410D-02 MO Center= -8.6D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.861457 3 C s 46 5.655993 2 C pz 14 -4.777237 1 C s 109 -4.313330 4 Cl s 45 -4.112605 2 C py 128 -3.501169 5 H s 17 -3.282607 1 C pz 44 -2.707892 2 C px 16 2.386858 1 C py 73 -1.853496 3 C px Vector 30 Occ=0.000000D+00 E= 8.902434D-02 MO Center= -3.8D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.529077 6 H s 148 -2.529086 7 H s 16 -2.048249 1 C py 17 -1.489312 1 C pz 74 -1.199756 3 C py 45 1.165462 2 C py 75 -0.872429 3 C pz 46 0.847349 2 C pz 137 0.756846 6 H s 147 -0.756851 7 H s Vector 31 Occ=0.000000D+00 E= 9.776751D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.579993 1 C py 17 1.148841 1 C pz 111 -1.007102 4 Cl py 112 -0.732289 4 Cl pz 138 -0.671496 6 H s 148 0.671503 7 H s 45 -0.528042 2 C py 137 -0.500223 6 H s 147 0.500224 7 H s 107 0.486700 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.094399D-01 MO Center= 2.3D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.282479 1 C s 72 -18.123804 3 C s 44 15.828158 2 C px 43 -9.798405 2 C s 15 7.583229 1 C px 158 -7.539597 8 H s 75 -5.944615 3 C pz 46 -5.474037 2 C pz 168 4.649748 9 H s 74 4.322469 3 C py Vector 33 Occ=0.000000D+00 E= 1.148553D-01 MO Center= -3.2D-01, 2.1D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.074169 2 C s 72 -27.760212 3 C s 44 9.171295 2 C px 75 -6.021843 3 C pz 128 5.045119 5 H s 46 -4.663721 2 C pz 109 -4.540609 4 Cl s 74 4.378627 3 C py 73 4.334146 3 C px 45 3.391108 2 C py Vector 34 Occ=0.000000D+00 E= 1.294530D-01 MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.213220 1 C s 44 5.533417 2 C px 109 -3.967860 4 Cl s 138 -3.710347 6 H s 148 -3.710402 7 H s 168 -2.256898 9 H s 75 -2.152805 3 C pz 128 -1.793802 5 H s 46 1.560905 2 C pz 74 1.565357 3 C py Vector 35 Occ=0.000000D+00 E= 1.348716D-01 MO Center= -2.8D-01, 8.8D-02, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.808589 6 H s 148 -4.808574 7 H s 16 -3.996250 1 C py 17 -2.905723 1 C pz 45 1.468457 2 C py 111 -1.437566 4 Cl py 137 1.225518 6 H s 147 -1.225519 7 H s 46 1.067628 2 C pz 112 -1.045314 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.394891D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.347997 1 C s 72 -13.145291 3 C s 15 5.052493 1 C px 44 3.932269 2 C px 73 2.927296 3 C px 75 -2.635414 3 C pz 46 -2.005059 2 C pz 74 1.916275 3 C py 68 1.601182 3 C s 43 -1.589839 2 C s Vector 37 Occ=0.000000D+00 E= 1.511295D-01 MO Center= 1.3D+00, 5.5D-01, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.698173 3 C s 14 -11.501496 1 C s 44 -11.480553 2 C px 43 -10.881102 2 C s 109 9.763915 4 Cl s 168 -7.383695 9 H s 73 5.946373 3 C px 75 5.538793 3 C pz 46 -4.608083 2 C pz 74 -4.027383 3 C py Vector 38 Occ=0.000000D+00 E= 1.551859D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.129895 8 H s 44 -5.332180 2 C px 72 -4.715287 3 C s 75 4.725583 3 C pz 43 3.972383 2 C s 74 -3.436060 3 C py 46 -3.200086 2 C pz 14 -3.122724 1 C s 15 -2.334854 1 C px 45 2.326808 2 C py Vector 39 Occ=0.000000D+00 E= 1.584076D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.763831 2 C py 46 3.464379 2 C pz 74 -2.075350 3 C py 75 -1.509036 3 C pz 111 -1.474754 4 Cl py 16 -1.264090 1 C py 112 -1.072170 4 Cl pz 138 -0.997420 6 H s 148 0.997509 7 H s 17 -0.919416 1 C pz Vector 40 Occ=0.000000D+00 E= 1.590653D-01 MO Center= -2.8D-01, 3.5D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.467901 3 C px 14 -8.396674 1 C s 43 8.366645 2 C s 44 -7.877568 2 C px 168 -7.291369 9 H s 109 7.193005 4 Cl s 72 -6.882333 3 C s 46 -6.171407 2 C pz 128 5.938940 5 H s 45 4.487745 2 C py Vector 41 Occ=0.000000D+00 E= 1.680018D-01 MO Center= -3.9D-01, 4.9D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.029240 2 C s 72 -20.244120 3 C s 128 9.313267 5 H s 158 -9.124259 8 H s 44 8.288284 2 C px 75 -7.439285 3 C pz 46 -6.707771 2 C pz 17 5.657902 1 C pz 74 5.409265 3 C py 45 4.877394 2 C py Vector 42 Occ=0.000000D+00 E= 1.866688D-01 MO Center= -8.7D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.234018 3 C s 43 -24.937164 2 C s 46 7.621088 2 C pz 44 -7.048207 2 C px 45 -5.541470 2 C py 75 4.061871 3 C pz 128 -3.485780 5 H s 74 -2.953478 3 C py 168 -2.391864 9 H s 157 -2.248764 8 H s Vector 43 Occ=0.000000D+00 E= 1.911218D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.028000 6 H s 148 -4.027978 7 H s 16 -2.265371 1 C py 45 2.109598 2 C py 137 -2.034280 6 H s 147 2.034264 7 H s 17 -1.647147 1 C pz 46 1.533620 2 C pz 12 1.478045 1 C py 13 1.074740 1 C pz Vector 44 Occ=0.000000D+00 E= 2.025347D-01 MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -61.963063 2 C s 14 57.174728 1 C s 72 30.884897 3 C s 44 24.973976 2 C px 109 -21.993529 4 Cl s 46 16.704701 2 C pz 15 13.164486 1 C px 45 -12.146336 2 C py 73 -11.514415 3 C px 158 -5.424074 8 H s Vector 45 Occ=0.000000D+00 E= 2.227383D-01 MO Center= 3.8D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 100.905307 3 C s 14 -68.714133 1 C s 44 -45.998998 2 C px 43 -29.864986 2 C s 46 29.290365 2 C pz 45 -21.297702 2 C py 75 17.605758 3 C pz 15 -16.898125 1 C px 74 -12.801550 3 C py 73 -10.248894 3 C px Vector 46 Occ=0.000000D+00 E= 2.370092D-01 MO Center= 1.8D-02, 3.8D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 65.867159 3 C s 43 -44.522724 2 C s 44 -32.168355 2 C px 14 -27.876622 1 C s 75 13.772435 3 C pz 109 13.485002 4 Cl s 74 -10.014251 3 C py 46 9.897113 2 C pz 15 -7.975518 1 C px 45 -7.196432 2 C py Vector 47 Occ=0.000000D+00 E= 2.457674D-01 MO Center= -7.3D-02, 1.1D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.669878 2 C s 109 -20.391694 4 Cl s 72 -11.662879 3 C s 44 6.169058 2 C px 112 4.686245 4 Cl pz 73 4.147955 3 C px 158 3.860471 8 H s 93 3.741043 4 Cl s 111 -3.407475 4 Cl py 46 3.380729 2 C pz Vector 48 Occ=0.000000D+00 E= 2.984744D-01 MO Center= -1.4D+00, 2.6D-02, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.908121 1 C s 109 -11.410636 4 Cl s 10 5.977270 1 C s 46 5.966710 2 C pz 72 5.631854 3 C s 137 -5.315321 6 H s 147 -5.315321 7 H s 39 -4.349303 2 C s 45 -4.338514 2 C py 127 -3.582710 5 H s Vector 49 Occ=0.000000D+00 E= 3.411360D-01 MO Center= 1.2D-01, 3.1D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.600704 1 C s 44 13.425228 2 C px 109 -9.106435 4 Cl s 43 -9.038558 2 C s 73 -8.750850 3 C px 46 5.661330 2 C pz 10 5.269854 1 C s 168 4.548670 9 H s 75 -4.191307 3 C pz 40 4.117938 2 C px Vector 50 Occ=0.000000D+00 E= 3.574575D-01 MO Center= 2.3D-01, 7.1D-01, -9.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.285199 1 C s 44 24.276227 2 C px 109 -12.191993 4 Cl s 72 -10.825450 3 C s 39 -9.238607 2 C s 73 -9.130368 3 C px 75 -9.137468 3 C pz 158 -8.981252 8 H s 68 6.927944 3 C s 74 6.644065 3 C py Vector 51 Occ=0.000000D+00 E= 4.129494D-01 MO Center= -3.8D-01, -1.4D-01, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.716467 1 C py 137 -1.561571 6 H s 147 1.561418 7 H s 17 1.248115 1 C pz 138 -1.161841 6 H s 148 1.161751 7 H s 136 0.698261 6 H s 146 -0.698226 7 H s 45 -0.606064 2 C py 120 0.494479 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.150470D-01 MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.400155 3 C s 14 -24.259650 1 C s 44 -17.712850 2 C px 43 -10.250947 2 C s 68 9.753865 3 C s 46 9.625466 2 C pz 45 -6.998933 2 C py 10 -5.525445 1 C s 75 4.084125 3 C pz 15 -3.552242 1 C px Vector 53 Occ=0.000000D+00 E= 4.192363D-01 MO Center= 3.3D-01, -1.3D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.111571 3 C s 43 -6.789452 2 C s 44 -5.049720 2 C px 158 4.446061 8 H s 73 4.356337 3 C px 168 -4.325958 9 H s 93 -4.168181 4 Cl s 75 4.066200 3 C pz 10 3.635081 1 C s 46 3.530587 2 C pz Vector 54 Occ=0.000000D+00 E= 4.311913D-01 MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.981018 2 C s 72 -22.804803 3 C s 14 -14.408750 1 C s 46 -8.051911 2 C pz 39 -5.892530 2 C s 45 5.854718 2 C py 73 5.752781 3 C px 109 5.675779 4 Cl s 44 -2.562774 2 C px 35 2.454934 2 C s Vector 55 Occ=0.000000D+00 E= 4.482031D-01 MO Center= -1.0D+00, 4.7D-02, -6.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.093381 1 C py 17 1.522294 1 C pz 138 -1.441768 6 H s 148 1.441667 7 H s 137 -1.337556 6 H s 147 1.337634 7 H s 45 -1.103004 2 C py 46 -0.802276 2 C pz 136 0.700392 6 H s 146 -0.700411 7 H s Vector 56 Occ=0.000000D+00 E= 4.513145D-01 MO Center= 2.9D-01, -3.9D-01, 5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.008763 4 Cl py 111 -0.947974 4 Cl py 108 0.733486 4 Cl pz 112 -0.689291 4 Cl pz 45 0.646302 2 C py 120 0.519294 4 Cl dxy 136 0.493319 6 H s 146 -0.493319 7 H s 46 0.469956 2 C pz 12 -0.389665 1 C py Vector 57 Occ=0.000000D+00 E= 4.513405D-01 MO Center= -3.4D-01, 2.2D-01, -3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -15.089971 2 C s 14 14.935394 1 C s 10 9.820849 1 C s 44 5.892632 2 C px 46 4.129243 2 C pz 109 -3.993957 4 Cl s 72 3.188934 3 C s 45 -3.002536 2 C py 6 -2.966103 1 C s 128 -2.899665 5 H s Vector 58 Occ=0.000000D+00 E= 4.772507D-01 MO Center= -1.2D-01, 1.9D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.697019 1 C s 43 -11.339382 2 C s 44 11.023024 2 C px 39 8.451070 2 C s 72 -7.108031 3 C s 10 -6.519425 1 C s 109 -5.832211 4 Cl s 15 4.661196 1 C px 35 -2.791803 2 C s 6 2.242123 1 C s Vector 59 Occ=0.000000D+00 E= 4.841754D-01 MO Center= 3.7D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.365878 4 Cl py 108 0.993208 4 Cl pz 137 0.835094 6 H s 147 -0.835070 7 H s 111 -0.799840 4 Cl py 104 -0.649876 4 Cl py 112 -0.581563 4 Cl pz 105 -0.472547 4 Cl pz 70 0.409375 3 C py 138 0.401680 6 H s Vector 60 Occ=0.000000D+00 E= 4.900341D-01 MO Center= 4.1D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.704334 2 C s 72 -12.681352 3 C s 14 -7.211386 1 C s 109 -5.547900 4 Cl s 168 4.928854 9 H s 73 -3.734302 3 C px 44 3.156636 2 C px 39 2.687641 2 C s 75 -2.648173 3 C pz 167 2.474394 9 H s Vector 61 Occ=0.000000D+00 E= 5.117728D-01 MO Center= -2.1D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.667462 1 C s 43 -7.785762 2 C s 44 7.074567 2 C px 15 3.507392 1 C px 10 3.215351 1 C s 158 -3.080343 8 H s 68 -3.003602 3 C s 128 2.772323 5 H s 109 -2.642539 4 Cl s 167 -1.913828 9 H s Vector 62 Occ=0.000000D+00 E= 5.366136D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.279410 3 C s 43 25.668263 2 C s 14 -10.019067 1 C s 46 -9.909819 2 C pz 109 9.866893 4 Cl s 39 -8.891897 2 C s 45 7.205661 2 C py 73 5.111601 3 C px 68 4.068237 3 C s 128 3.955230 5 H s Vector 63 Occ=0.000000D+00 E= 5.459280D-01 MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.643752 2 C s 14 -15.128601 1 C s 68 -10.945347 3 C s 44 -6.143153 2 C px 10 -5.988209 1 C s 72 -4.731318 3 C s 15 -3.884335 1 C px 64 3.886426 3 C s 73 3.780056 3 C px 46 -3.315613 2 C pz Vector 64 Occ=0.000000D+00 E= 5.463487D-01 MO Center= -1.0D-01, 4.8D-01, -6.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.828646 2 C py 16 -0.778877 1 C py 138 0.766421 6 H s 148 -0.766564 7 H s 12 0.749548 1 C py 46 0.601725 2 C pz 70 -0.602098 3 C py 111 -0.604348 4 Cl py 17 -0.566102 1 C pz 13 0.545090 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603999D-01 MO Center= -1.3D+00, 1.5D-01, -2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.988525 6 H s 148 -2.988561 7 H s 12 2.789545 1 C py 137 -2.231711 6 H s 147 2.231806 7 H s 13 2.028332 1 C pz 16 -1.585925 1 C py 17 -1.153187 1 C pz 136 -0.925554 6 H s 146 0.925565 7 H s Vector 66 Occ=0.000000D+00 E= 5.711172D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.749260 1 C s 39 8.097464 2 C s 44 7.696221 2 C px 68 -6.669271 3 C s 10 6.410545 1 C s 43 -5.866286 2 C s 15 4.377905 1 C px 109 -3.644294 4 Cl s 11 -2.934240 1 C px 72 -2.753614 3 C s Vector 67 Occ=0.000000D+00 E= 5.830157D-01 MO Center= -9.4D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.530699 3 C s 43 -25.761177 2 C s 46 9.423677 2 C pz 10 9.102571 1 C s 45 -6.852160 2 C py 14 5.935496 1 C s 109 -5.588811 4 Cl s 127 -4.784080 5 H s 73 -3.995760 3 C px 75 3.301247 3 C pz Vector 68 Occ=0.000000D+00 E= 5.934759D-01 MO Center= 6.7D-01, 6.2D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320521 3 C py 138 -1.088770 6 H s 148 1.088781 7 H s 71 0.960161 3 C pz 74 -0.904614 3 C py 41 -0.736425 2 C py 16 0.721582 1 C py 75 -0.657813 3 C pz 45 0.601377 2 C py 42 -0.535484 2 C pz Vector 69 Occ=0.000000D+00 E= 6.285804D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.542871 1 C py 137 -1.317195 6 H s 147 1.317141 7 H s 45 -1.150814 2 C py 13 1.121853 1 C pz 46 -0.836637 2 C pz 138 0.804559 6 H s 148 -0.804580 7 H s 41 0.653433 2 C py 136 -0.625839 6 H s Vector 70 Occ=0.000000D+00 E= 6.329847D-01 MO Center= -6.1D-01, 9.2D-02, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.215185 4 Cl s 93 -7.318128 4 Cl s 10 6.325352 1 C s 44 -5.491563 2 C px 39 -4.838329 2 C s 46 -3.983212 2 C pz 72 -3.721835 3 C s 45 2.896278 2 C py 137 -2.896019 6 H s 147 -2.896008 7 H s Vector 71 Occ=0.000000D+00 E= 6.520515D-01 MO Center= -6.2D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 17.939687 4 Cl s 39 12.576601 2 C s 10 -12.322572 1 C s 14 -10.593204 1 C s 93 -9.307080 4 Cl s 43 -7.104275 2 C s 46 -6.869619 2 C pz 45 4.995039 2 C py 137 3.753416 6 H s 147 3.753436 7 H s Vector 72 Occ=0.000000D+00 E= 6.795774D-01 MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.535845 1 C s 44 21.213271 2 C px 109 -15.598277 4 Cl s 43 -14.359543 2 C s 73 -12.559559 3 C px 46 9.222484 2 C pz 10 9.168437 1 C s 45 -6.706136 2 C py 167 6.540595 9 H s 158 -6.477104 8 H s Vector 73 Occ=0.000000D+00 E= 6.801167D-01 MO Center= 3.3D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.789418 2 C py 41 1.738751 2 C py 12 -1.559165 1 C py 46 -1.302463 2 C pz 42 1.264208 2 C pz 13 -1.133551 1 C pz 16 1.008541 1 C py 17 0.733517 1 C pz 138 -0.713533 6 H s 148 0.713652 7 H s Vector 74 Occ=0.000000D+00 E= 7.205606D-01 MO Center= -4.3D-01, 4.1D-01, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.614615 1 C s 72 -19.099161 3 C s 44 16.588178 2 C px 68 9.661897 3 C s 109 -8.008564 4 Cl s 15 6.835576 1 C px 10 -6.673837 1 C s 75 -5.323741 3 C pz 39 -4.821967 2 C s 40 -4.737666 2 C px Vector 75 Occ=0.000000D+00 E= 7.394989D-01 MO Center= 1.4D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.525324 2 C s 72 -20.305411 3 C s 39 -17.632910 2 C s 68 13.417715 3 C s 75 -4.776765 3 C pz 71 4.617844 3 C pz 44 4.577764 2 C px 46 -4.566612 2 C pz 42 4.520066 2 C pz 14 -4.475935 1 C s Vector 76 Occ=0.000000D+00 E= 7.774807D-01 MO Center= -4.1D-01, 2.9D-02, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.635421 3 C s 43 -10.649567 2 C s 39 8.776335 2 C s 44 -7.014705 2 C px 10 -6.154442 1 C s 68 -4.388193 3 C s 69 3.470091 3 C px 109 2.903255 4 Cl s 14 -2.681426 1 C s 75 2.333472 3 C pz Vector 77 Occ=0.000000D+00 E= 8.119062D-01 MO Center= -2.2D-01, -1.6D-02, 2.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.034699 1 C s 72 -16.028089 3 C s 44 11.044612 2 C px 10 -7.170596 1 C s 68 4.703091 3 C s 15 4.586748 1 C px 40 -3.939816 2 C px 46 -3.941166 2 C pz 75 -3.565330 3 C pz 42 3.341577 2 C pz Vector 78 Occ=0.000000D+00 E= 8.514251D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.742217 2 C py 154 0.709396 7 H pz 143 0.633283 6 H py 42 0.539723 2 C pz 45 -0.460736 2 C py 83 0.443345 3 C dxy 133 -0.413394 5 H py 70 -0.374797 3 C py 144 -0.346941 6 H pz 46 -0.335076 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993185D-01 MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.847310 1 C s 40 -5.372330 2 C px 68 4.741534 3 C s 72 -4.655047 3 C s 69 3.538621 3 C px 44 2.954304 2 C px 93 -2.934774 4 Cl s 71 2.870014 3 C pz 166 -2.214091 9 H s 70 -2.086851 3 C py Vector 80 Occ=0.000000D+00 E= 9.136143D-01 MO Center= -4.3D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.548970 4 Cl py 25 0.544568 1 C dxy 83 -0.540901 3 C dxy 133 -0.522427 5 H py 136 0.523810 6 H s 146 -0.523822 7 H s 137 -0.513209 6 H s 147 0.513214 7 H s 41 -0.491973 2 C py 173 0.424398 9 H py Vector 81 Occ=0.000000D+00 E= 9.353904D-01 MO Center= 1.6D-01, 5.5D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.729450 3 C s 10 10.303669 1 C s 43 -8.621834 2 C s 40 7.840644 2 C px 46 4.991945 2 C pz 44 -4.804250 2 C px 68 -4.586293 3 C s 45 -3.629769 2 C py 11 3.457174 1 C px 14 -3.413109 1 C s Vector 82 Occ=0.000000D+00 E= 9.419027D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.728717 2 C py 70 -1.306415 3 C py 42 1.256959 2 C pz 71 -0.949891 3 C pz 12 -0.794450 1 C py 13 -0.577644 1 C pz 173 0.527002 9 H py 45 -0.503213 2 C py 85 0.458174 3 C dyy 87 -0.458172 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.563684D-01 MO Center= 1.5D-01, -1.1D-01, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.960883 4 Cl s 10 -8.750195 1 C s 14 -6.393112 1 C s 42 -5.944127 2 C pz 40 -5.100273 2 C px 43 4.957267 2 C s 68 -4.637156 3 C s 41 4.322092 2 C py 92 -4.020525 4 Cl s 69 3.753359 3 C px Vector 84 Occ=0.000000D+00 E= 1.011156D+00 MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.926590 8 H py 70 0.906803 3 C py 136 -0.821710 6 H s 146 0.821709 7 H s 12 0.789279 1 C py 164 -0.673741 8 H pz 71 0.659340 3 C pz 173 -0.615249 9 H py 13 0.573912 1 C pz 27 -0.544100 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027338D+00 MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.510303 3 C s 39 -8.378874 2 C s 68 4.823760 3 C s 42 3.535468 2 C pz 43 -3.403086 2 C s 46 3.088781 2 C pz 10 2.717731 1 C s 41 -2.570722 2 C py 109 -2.474280 4 Cl s 69 -2.351821 3 C px Vector 86 Occ=0.000000D+00 E= 1.093895D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.825701 1 C s 72 -7.195665 3 C s 39 -6.612901 2 C s 14 5.812472 1 C s 44 3.617854 2 C px 43 3.271388 2 C s 40 3.034364 2 C px 126 2.273698 5 H s 35 2.121185 2 C s 6 -2.063231 1 C s Vector 87 Occ=0.000000D+00 E= 1.107420D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.253844 1 C py 136 -1.949904 6 H s 146 1.949908 7 H s 13 1.638790 1 C pz 16 -1.214584 1 C py 41 -1.093113 2 C py 83 -1.019477 3 C dxy 138 1.007602 6 H s 148 -1.007607 7 H s 17 -0.883125 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118192D+00 MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.471391 3 C s 43 -11.889816 2 C s 46 5.573345 2 C pz 39 5.460545 2 C s 44 -4.386202 2 C px 45 -4.052493 2 C py 68 3.518479 3 C s 10 -3.065247 1 C s 13 2.950879 1 C pz 42 -2.965456 2 C pz Vector 89 Occ=0.000000D+00 E= 1.163410D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.242964 1 C py 13 1.630949 1 C pz 25 1.224772 1 C dxy 83 1.147378 3 C dxy 137 -0.941317 6 H s 147 0.941347 7 H s 26 0.890577 1 C dxz 41 -0.871083 2 C py 84 0.834288 3 C dxz 54 0.814737 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.179988D+00 MO Center= -6.3D-01, 4.4D-01, -6.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.418532 1 C s 43 -12.885599 2 C s 10 7.623267 1 C s 44 7.382723 2 C px 109 -3.768601 4 Cl s 72 3.308092 3 C s 11 2.791926 1 C px 15 2.781159 1 C px 39 -2.395602 2 C s 35 -2.383019 2 C s Vector 91 Occ=0.000000D+00 E= 1.222549D+00 MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.729009 3 C s 39 -4.699671 2 C s 109 -4.123727 4 Cl s 72 3.782830 3 C s 46 3.613046 2 C pz 64 -3.212602 3 C s 43 -3.080721 2 C s 14 2.792823 1 C s 45 -2.627132 2 C py 82 -2.637882 3 C dxx Vector 92 Occ=0.000000D+00 E= 1.240291D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.509128 1 C py 54 1.328735 2 C dxy 13 1.097356 1 C pz 25 -0.997012 1 C dxy 55 0.966193 2 C dxz 85 0.963110 3 C dyy 87 -0.962963 3 C dzz 136 -0.837200 6 H s 146 0.837235 7 H s 56 0.750206 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257687D+00 MO Center= -1.4D+00, 1.5D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.821582 1 C s 43 -6.487074 2 C s 93 -4.615364 4 Cl s 44 2.807190 2 C px 39 2.653757 2 C s 42 2.545730 2 C pz 11 2.327865 1 C px 35 -2.309523 2 C s 72 2.289300 3 C s 40 -2.041084 2 C px Vector 94 Occ=0.000000D+00 E= 1.273950D+00 MO Center= -4.0D-01, 4.5D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.572648 3 C s 69 -4.325176 3 C px 39 -3.650779 2 C s 64 -3.514402 3 C s 10 -3.357749 1 C s 42 3.240008 2 C pz 93 -2.763216 4 Cl s 85 -2.463675 3 C dyy 87 -2.420703 3 C dzz 44 2.384842 2 C px Vector 95 Occ=0.000000D+00 E= 1.315078D+00 MO Center= -1.7D-01, 4.2D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.789774 3 C s 43 11.374073 2 C s 10 -10.230443 1 C s 40 -7.381420 2 C px 14 -6.412680 1 C s 68 6.288017 3 C s 46 -5.664207 2 C pz 109 5.664493 4 Cl s 73 5.135701 3 C px 11 -4.205317 1 C px Vector 96 Occ=0.000000D+00 E= 1.365781D+00 MO Center= -5.2D-01, 3.0D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.712330 3 C dxy 12 1.651197 1 C py 137 -1.386225 6 H s 147 1.386232 7 H s 84 -1.245074 3 C dxz 13 1.200621 1 C pz 54 1.032982 2 C dxy 56 -0.897581 2 C dyy 58 0.897603 2 C dzz 144 0.883112 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393671D+00 MO Center= -6.6D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.769003 2 C s 43 -17.417738 2 C s 72 12.964052 3 C s 68 -5.894268 3 C s 35 -3.693283 2 C s 56 -3.436404 2 C dyy 58 -3.153745 2 C dzz 11 -2.737489 1 C px 24 -2.623962 1 C dxx 46 2.591778 2 C pz Vector 98 Occ=0.000000D+00 E= 1.425465D+00 MO Center= -7.8D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.720197 3 C s 43 -6.919997 2 C s 44 -6.128987 2 C px 14 -5.517349 1 C s 39 4.307934 2 C s 109 3.570751 4 Cl s 42 -3.285969 2 C pz 126 -3.172177 5 H s 69 2.912809 3 C px 75 2.809795 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443700D+00 MO Center= -3.6D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.407445 2 C s 39 -12.367617 2 C s 14 -9.570681 1 C s 68 7.935348 3 C s 72 -7.849267 3 C s 71 3.849703 3 C pz 44 -3.791079 2 C px 157 3.428217 8 H s 73 3.326409 3 C px 10 2.990666 1 C s Vector 100 Occ=0.000000D+00 E= 1.446620D+00 MO Center= -1.4D+00, 3.4D-01, -4.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.877232 6 H s 146 -2.877188 7 H s 27 2.158594 1 C dyy 29 -2.158590 1 C dzz 12 -2.047297 1 C py 13 -1.488661 1 C pz 28 -1.399172 1 C dyz 138 -1.405312 6 H s 148 1.405285 7 H s 8 -1.209790 1 C py Vector 101 Occ=0.000000D+00 E= 1.468113D+00 MO Center= -4.8D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.972736 1 C s 14 11.458886 1 C s 44 8.228522 2 C px 6 -5.888994 1 C s 68 5.053499 3 C s 43 -4.812423 2 C s 27 -4.664285 1 C dyy 24 -4.474477 1 C dxx 29 -4.461330 1 C dzz 72 -4.346315 3 C s Vector 102 Occ=0.000000D+00 E= 1.483355D+00 MO Center= -5.5D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.439387 1 C s 68 -6.852476 3 C s 44 6.541595 2 C px 43 -3.957594 2 C s 109 -3.872529 4 Cl s 73 -3.531612 3 C px 158 -3.532707 8 H s 87 2.942242 3 C dzz 126 -2.834685 5 H s 167 2.770189 9 H s Vector 103 Occ=0.000000D+00 E= 1.507583D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.584552 1 C dxy 26 2.606430 1 C dxz 136 2.446167 6 H s 146 -2.446207 7 H s 54 2.129680 2 C dxy 153 -1.695323 7 H py 144 -1.667829 6 H pz 12 -1.601688 1 C py 55 1.548563 2 C dxz 137 1.504113 6 H s Vector 104 Occ=0.000000D+00 E= 1.512986D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.206135 3 C s 39 -10.004322 2 C s 14 5.828718 1 C s 72 -5.738086 3 C s 44 3.824197 2 C px 10 3.358973 1 C s 157 -2.431888 8 H s 86 -2.208484 3 C dyz 75 -2.077513 3 C pz 156 -2.055729 8 H s Vector 105 Occ=0.000000D+00 E= 1.566652D+00 MO Center= -4.0D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.646045 3 C s 10 6.661423 1 C s 44 -5.995044 2 C px 14 -4.337247 1 C s 43 -3.742568 2 C s 166 -3.646494 9 H s 69 2.695478 3 C px 167 -2.662480 9 H s 156 2.622364 8 H s 82 2.379971 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.605428D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.424636 1 C s 6 5.277844 1 C s 43 -4.991240 2 C s 136 -3.499312 6 H s 146 -3.499304 7 H s 27 3.218503 1 C dyy 29 3.146183 1 C dzz 137 -3.080174 6 H s 147 -3.080165 7 H s 39 2.974643 2 C s Vector 107 Occ=0.000000D+00 E= 1.698220D+00 MO Center= -6.1D-01, 9.1D-02, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.263695 1 C s 10 -6.634307 1 C s 44 5.038297 2 C px 43 -4.828807 2 C s 6 3.991474 1 C s 39 3.930130 2 C s 126 -3.805842 5 H s 93 3.413323 4 Cl s 55 3.268205 2 C dxz 109 -3.201536 4 Cl s Vector 108 Occ=0.000000D+00 E= 1.816572D+00 MO Center= 6.9D-01, -4.3D-01, 5.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.429905 4 Cl s 109 -12.413171 4 Cl s 14 12.283075 1 C s 44 6.493129 2 C px 43 -6.253444 2 C s 46 5.464378 2 C pz 72 5.161606 3 C s 119 -4.786280 4 Cl dxx 124 -4.661032 4 Cl dzz 122 -4.567017 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853925D+00 MO Center= -2.2D-01, 2.4D-01, -3.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.815627 4 Cl s 82 5.289344 3 C dxx 166 -5.128778 9 H s 55 -4.339189 2 C dxz 10 -4.078927 1 C s 54 3.155129 2 C dxy 57 2.914652 2 C dyz 26 -2.231729 1 C dxz 58 -2.184665 2 C dzz 86 1.960608 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984819D+00 MO Center= 2.3D-01, 2.5D-01, -3.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.481297 3 C s 93 -6.295383 4 Cl s 156 -6.230396 8 H s 43 -5.699625 2 C s 53 -5.586236 2 C dxx 6 4.969511 1 C s 82 4.785330 3 C dxx 109 4.735323 4 Cl s 87 4.133204 3 C dzz 86 -3.945839 3 C dyz Vector 111 Occ=0.000000D+00 E= 2.313078D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.706796 4 Cl py 101 1.560873 4 Cl py 105 -1.241050 4 Cl pz 102 1.134946 4 Cl pz 107 1.013606 4 Cl py 108 0.737016 4 Cl pz 95 -0.609982 4 Cl py 111 -0.527167 4 Cl py 136 0.519994 6 H s 146 -0.519994 7 H s Vector 112 Occ=0.000000D+00 E= 2.402909D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381258 4 Cl dxy 115 1.004347 4 Cl dxz 120 -0.894797 4 Cl dxy 121 -0.650628 4 Cl dxz 116 0.379317 4 Cl dyy 118 -0.379316 4 Cl dzz 25 0.315143 1 C dxy 54 0.274164 2 C dxy 122 -0.255611 4 Cl dyy 124 0.255607 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.413749D+00 MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.289689 3 C s 14 -8.013664 1 C s 44 -5.726856 2 C px 43 -4.322070 2 C s 46 3.530935 2 C pz 45 -2.567427 2 C py 75 2.301480 3 C pz 15 -2.257078 1 C px 103 -2.073668 4 Cl px 10 1.808217 1 C s Vector 114 Occ=0.000000D+00 E= 2.446332D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.251286 2 C s 72 -4.195239 3 C s 10 -3.206027 1 C s 39 3.048246 2 C s 14 -2.420608 1 C s 68 -1.675806 3 C s 46 -1.490703 2 C pz 6 1.318822 1 C s 109 1.197210 4 Cl s 45 1.083923 2 C py Vector 115 Occ=0.000000D+00 E= 2.509653D+00 MO Center= 6.8D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.950659 3 C s 109 -3.849533 4 Cl s 14 2.824818 1 C s 46 2.396845 2 C pz 68 2.304792 3 C s 43 -2.199410 2 C s 40 -2.076390 2 C px 10 -2.057854 1 C s 126 -1.921513 5 H s 45 -1.742795 2 C py Vector 116 Occ=0.000000D+00 E= 2.532050D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.822922 4 Cl dyy 118 -0.822921 4 Cl dzz 122 -0.719214 4 Cl dyy 124 0.719214 4 Cl dzz 114 -0.669167 4 Cl dxy 120 0.583690 4 Cl dxy 117 -0.533385 4 Cl dyz 136 0.515152 6 H s 146 -0.515156 7 H s 115 -0.486567 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590644D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.083316 2 C s 14 2.886063 1 C s 44 2.856085 2 C px 93 -2.746584 4 Cl s 68 -2.476056 3 C s 72 -2.247819 3 C s 82 1.995665 3 C dxx 166 -1.815179 9 H s 119 1.489740 4 Cl dxx 58 -1.414459 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603947D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.155115 6 H s 146 -2.155116 7 H s 12 -1.229161 1 C py 138 -0.923344 6 H s 148 0.923344 7 H s 135 -0.909591 6 H s 145 0.909591 7 H s 13 -0.893758 1 C pz 16 0.893470 1 C py 153 -0.692784 7 H py Vector 119 Occ=0.000000D+00 E= 2.749838D+00 MO Center= -1.5D-01, -1.2D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.128756 4 Cl s 43 3.140773 2 C s 14 -3.074739 1 C s 126 -3.082635 5 H s 39 -1.851386 2 C s 6 1.674580 1 C s 121 1.525226 4 Cl dxz 57 1.305097 2 C dyz 92 -1.236863 4 Cl s 42 -1.213843 2 C pz Vector 120 Occ=0.000000D+00 E= 2.809132D+00 MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.817763 6 H s 146 -1.817796 7 H s 12 -1.073326 1 C py 37 -1.011868 2 C py 25 0.803028 1 C dxy 33 0.796565 2 C py 41 0.800283 2 C py 13 -0.780435 1 C pz 38 -0.735751 2 C pz 45 -0.664871 2 C py Vector 121 Occ=0.000000D+00 E= 2.842282D+00 MO Center= -2.7D-01, 8.1D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.149634 3 C s 14 -4.819787 1 C s 156 4.561347 8 H s 43 -3.552915 2 C s 44 -2.974359 2 C px 82 -2.957565 3 C dxx 64 -2.828318 3 C s 10 2.616022 1 C s 46 2.595195 2 C pz 126 -2.462702 5 H s Vector 122 Occ=0.000000D+00 E= 2.871607D+00 MO Center= 3.1D-02, 5.2D-01, -7.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.537904 3 C s 14 6.380100 1 C s 44 4.011864 2 C px 166 -3.035965 9 H s 156 -2.682471 8 H s 109 -2.540931 4 Cl s 68 2.428785 3 C s 43 2.377143 2 C s 39 -2.067716 2 C s 136 2.047551 6 H s Vector 123 Occ=0.000000D+00 E= 2.910983D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091997 3 C py 37 -0.900323 2 C py 62 -0.790637 3 C py 67 0.794016 3 C pz 38 -0.654646 2 C pz 33 0.580638 2 C py 63 -0.574890 3 C pz 83 -0.478326 3 C dxy 34 0.422195 2 C pz 85 -0.370428 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.962691D+00 MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.801827 9 H s 40 3.681924 2 C px 69 -3.478714 3 C px 93 -3.398440 4 Cl s 10 3.032460 1 C s 156 -2.315106 8 H s 42 1.766444 2 C pz 39 -1.677091 2 C s 71 -1.507920 3 C pz 14 -1.466290 1 C s Vector 125 Occ=0.000000D+00 E= 3.025342D+00 MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.402669 1 C s 43 -3.878885 2 C s 136 3.634035 6 H s 146 3.634036 7 H s 6 -3.433882 1 C s 126 3.361107 5 H s 166 3.246571 9 H s 64 -3.178551 3 C s 156 2.365146 8 H s 93 2.313549 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141891D+00 MO Center= -3.0D-01, 4.4D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.858156 1 C s 40 2.582367 2 C px 93 -2.355175 4 Cl s 14 1.919226 1 C s 68 -1.735709 3 C s 72 -1.711157 3 C s 71 -1.426311 3 C pz 136 -1.419973 6 H s 146 -1.420113 7 H s 11 1.376640 1 C px Vector 127 Occ=0.000000D+00 E= 3.145276D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.840894 6 H s 146 -1.840811 7 H s 12 -1.201345 1 C py 25 0.975412 1 C dxy 13 -0.873545 1 C pz 77 0.757283 3 C dxy 8 -0.723849 1 C py 26 0.709247 1 C dxz 19 -0.565746 1 C dxy 78 0.550670 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.172083D+00 MO Center= -7.2D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.392270 2 C s 72 -3.558293 3 C s 39 -2.543753 2 C s 64 2.489614 3 C s 14 -2.233727 1 C s 68 -1.797220 3 C s 87 1.615195 3 C dzz 46 -1.603308 2 C pz 85 1.443464 3 C dyy 93 1.442668 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.177911D+00 MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.858946 6 H s 146 -0.858897 7 H s 48 -0.580634 2 C dxy 79 0.556527 3 C dyy 81 -0.556529 3 C dzz 37 0.506963 2 C py 49 -0.422182 2 C dxz 38 0.368647 2 C pz 135 -0.363689 6 H s 145 0.363678 7 H s Vector 130 Occ=0.000000D+00 E= 3.228768D+00 MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.929198 3 C dxy 25 0.901757 1 C dxy 19 -0.746240 1 C dxy 78 -0.675640 3 C dxz 26 0.655688 1 C dxz 136 0.625777 6 H s 146 -0.625787 7 H s 20 -0.542608 1 C dxz 83 0.511945 3 C dxy 27 0.421165 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260608D+00 MO Center= -4.1D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.352035 2 C s 68 -4.030891 3 C s 14 -3.696895 1 C s 72 -2.858731 3 C s 126 -2.363311 5 H s 82 1.948447 3 C dxx 64 1.829036 3 C s 57 1.395982 2 C dyz 46 -1.383978 2 C pz 6 1.355712 1 C s Vector 132 Occ=0.000000D+00 E= 3.278697D+00 MO Center= -4.0D-01, 5.9D-01, -8.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.716889 1 C s 68 2.667436 3 C s 10 2.500963 1 C s 43 -2.283506 2 C s 93 -2.181683 4 Cl s 44 2.144363 2 C px 42 2.029411 2 C pz 40 1.976622 2 C px 69 -1.839247 3 C px 39 -1.824995 2 C s Vector 133 Occ=0.000000D+00 E= 3.404602D+00 MO Center= -8.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.463384 1 C s 72 6.807028 3 C s 43 -5.947900 2 C s 40 5.465761 2 C px 14 3.087374 1 C s 109 -3.049172 4 Cl s 11 3.016710 1 C px 46 3.001297 2 C pz 68 -2.614350 3 C s 45 -2.182315 2 C py Vector 134 Occ=0.000000D+00 E= 3.466267D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.053412 1 C dxy 8 1.027652 1 C py 26 -0.765947 1 C dxz 9 0.747224 1 C pz 48 -0.657054 2 C dxy 144 0.609053 6 H pz 136 -0.605103 6 H s 146 0.605125 7 H s 153 0.604079 7 H py 19 0.599343 1 C dxy Vector 135 Occ=0.000000D+00 E= 3.503477D+00 MO Center= -2.1D-01, 5.4D-01, -7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.760607 3 C s 44 -3.233929 2 C px 14 -2.926449 1 C s 68 -2.804805 3 C s 166 -2.505104 9 H s 69 2.093579 3 C px 64 1.909348 3 C s 65 1.890484 3 C px 6 -1.837591 1 C s 136 1.762825 6 H s Vector 136 Occ=0.000000D+00 E= 3.506508D+00 MO Center= -8.8D-01, 4.2D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.700404 3 C s 10 4.633269 1 C s 43 -3.914054 2 C s 68 -3.134611 3 C s 40 2.813662 2 C px 6 -2.706878 1 C s 11 2.639950 1 C px 42 -1.951824 2 C pz 29 -1.908705 1 C dzz 46 1.871285 2 C pz Vector 137 Occ=0.000000D+00 E= 3.565524D+00 MO Center= -7.3D-01, 3.3D-01, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.619367 2 C dxy 12 1.492001 1 C py 25 1.230592 1 C dxy 55 1.177401 2 C dxz 13 1.084766 1 C pz 136 -1.060748 6 H s 146 1.060857 7 H s 48 -0.912503 2 C dxy 26 0.894864 1 C dxz 19 -0.761262 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573816D+00 MO Center= -8.8D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.340955 1 C s 126 3.167253 5 H s 72 -3.133266 3 C s 156 -3.114605 8 H s 64 2.776551 3 C s 44 2.497915 2 C px 9 2.033190 1 C pz 10 1.947642 1 C s 109 -1.956040 4 Cl s 43 1.858187 2 C s Vector 139 Occ=0.000000D+00 E= 3.616569D+00 MO Center= -1.5D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.956261 2 C s 68 -4.379864 3 C s 43 -4.246507 2 C s 72 3.108388 3 C s 42 -2.963016 2 C pz 53 2.672362 2 C dxx 6 -2.502663 1 C s 10 -2.419832 1 C s 24 -2.203697 1 C dxx 69 2.186970 3 C px Vector 140 Occ=0.000000D+00 E= 3.622716D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173954 6 H s 146 -3.173857 7 H s 8 -2.576612 1 C py 12 -1.893495 1 C py 9 -1.873555 1 C pz 13 -1.376813 1 C pz 153 -1.343681 7 H py 27 1.334403 1 C dyy 29 -1.334456 1 C dzz 144 -1.294373 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672772D+00 MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.780375 8 H s 64 4.537159 3 C s 43 3.224329 2 C s 72 -3.167148 3 C s 166 -2.985308 9 H s 82 2.703446 3 C dxx 87 2.550475 3 C dzz 86 -2.342347 3 C dyz 53 -2.087306 2 C dxx 126 -2.095111 5 H s Vector 142 Occ=0.000000D+00 E= 3.692460D+00 MO Center= 2.8D-02, 5.3D-01, -7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.979599 2 C dxy 48 -0.762761 2 C dxy 56 0.737857 2 C dyy 58 -0.737863 2 C dzz 55 0.712295 2 C dxz 70 -0.673986 3 C py 50 -0.627104 2 C dyy 52 0.627105 2 C dzz 49 -0.554624 2 C dxz 25 0.536976 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.788678D+00 MO Center= -2.7D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.045743 2 C s 14 2.870285 1 C s 84 -2.605324 3 C dxz 156 2.504862 8 H s 72 2.039508 3 C s 83 1.894392 3 C dxy 67 1.690607 3 C pz 55 1.513764 2 C dxz 26 1.483258 1 C dxz 6 -1.463507 1 C s Vector 144 Occ=0.000000D+00 E= 3.812665D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.718683 7 H pz 140 0.664282 6 H py 130 -0.588939 5 H py 154 -0.529053 7 H pz 143 -0.493455 6 H py 133 0.450525 5 H py 131 -0.428231 5 H pz 134 0.327585 5 H pz 141 -0.281405 6 H pz 41 0.198894 2 C py Vector 145 Occ=0.000000D+00 E= 3.819879D+00 MO Center= -4.9D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.924738 1 C s 44 4.978892 2 C px 72 -3.464974 3 C s 28 -2.237833 1 C dyz 68 2.108842 3 C s 6 -2.067133 1 C s 40 -2.020468 2 C px 75 -1.877708 3 C pz 156 1.793924 8 H s 158 -1.796420 8 H s Vector 146 Occ=0.000000D+00 E= 3.888870D+00 MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.119017 2 C s 166 -3.776945 9 H s 72 -3.688737 3 C s 82 3.162419 3 C dxx 65 2.269860 3 C px 39 -1.865736 2 C s 55 -1.793937 2 C dxz 14 -1.692766 1 C s 40 1.538835 2 C px 172 1.389620 9 H px Vector 147 Occ=0.000000D+00 E= 3.953907D+00 MO Center= -1.3D+00, 4.0D-01, -5.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.677082 1 C dxy 139 0.625085 6 H px 149 -0.625088 7 H px 8 -0.550989 1 C py 160 0.529920 8 H py 26 0.492320 1 C dxz 19 -0.471880 1 C dxy 136 0.457721 6 H s 146 -0.457709 7 H s 142 -0.430640 6 H px Vector 148 Occ=0.000000D+00 E= 3.976119D+00 MO Center= 7.5D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.779458 9 H py 173 -0.622643 9 H py 171 0.566762 9 H pz 160 0.455709 8 H py 174 -0.452738 9 H pz 77 -0.410003 3 C dxy 83 0.403336 3 C dxy 163 -0.375322 8 H py 70 0.369813 3 C py 161 0.331357 8 H pz Vector 149 Occ=0.000000D+00 E= 4.008537D+00 MO Center= 2.0D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.700221 3 C dxy 83 -0.689936 3 C dxy 160 0.605700 8 H py 163 -0.550009 8 H py 78 0.509148 3 C dxz 84 -0.501665 3 C dxz 170 -0.502928 9 H py 173 0.469643 9 H py 161 0.440418 8 H pz 164 -0.399928 8 H pz Vector 150 Occ=0.000000D+00 E= 4.016923D+00 MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.590543 3 C s 14 -2.606216 1 C s 39 1.787670 2 C s 46 1.790398 2 C pz 44 -1.371645 2 C px 45 -1.301840 2 C py 43 -1.145209 2 C s 109 -1.143068 4 Cl s 53 -1.026557 2 C dxx 68 -0.905981 3 C s Vector 151 Occ=0.000000D+00 E= 4.052770D+00 MO Center= -1.2D+00, 3.7D-01, -5.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.729610 1 C s 39 -3.158366 2 C s 68 2.375218 3 C s 156 -1.495207 8 H s 40 -1.396929 2 C px 126 -1.392127 5 H s 11 -1.367436 1 C px 7 -1.210676 1 C px 137 -1.153096 6 H s 147 -1.153092 7 H s Vector 152 Occ=0.000000D+00 E= 4.113795D+00 MO Center= -1.9D+00, 4.3D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.777456 1 C py 130 0.771784 5 H py 133 -0.765901 5 H py 13 0.565313 1 C pz 131 0.561180 5 H pz 134 -0.556900 5 H pz 8 -0.515235 1 C py 27 0.498556 1 C dyy 29 -0.498567 1 C dzz 19 0.487457 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.145715D+00 MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.956816 3 C s 39 1.869619 2 C s 14 -1.168852 1 C s 28 -1.139083 1 C dyz 71 -1.052233 3 C pz 82 1.032374 3 C dxx 55 -1.012388 2 C dxz 42 -0.997115 2 C pz 13 0.938215 1 C pz 40 0.853106 2 C px Vector 154 Occ=0.000000D+00 E= 4.159863D+00 MO Center= -1.7D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.814569 2 C s 68 -3.015387 3 C s 55 2.112662 2 C dxz 54 -1.536165 2 C dxy 166 1.463427 9 H s 14 1.425499 1 C s 82 -1.396808 3 C dxx 72 -1.288019 3 C s 69 1.227995 3 C px 57 -1.135971 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182959D+00 MO Center= -6.7D-01, 6.6D-01, -9.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.384044 3 C s 64 -2.750675 3 C s 82 -2.752506 3 C dxx 39 -2.596014 2 C s 166 2.190355 9 H s 57 -2.122326 2 C dyz 14 -1.711670 1 C s 58 1.532884 2 C dzz 43 1.518968 2 C s 156 1.379331 8 H s Vector 156 Occ=0.000000D+00 E= 4.262235D+00 MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.536142 2 C s 10 3.311746 1 C s 93 -2.478569 4 Cl s 68 2.200560 3 C s 166 -1.975362 9 H s 82 1.666910 3 C dxx 11 1.535420 1 C px 42 1.496990 2 C pz 57 1.399671 2 C dyz 72 1.402456 3 C s Vector 157 Occ=0.000000D+00 E= 4.480853D+00 MO Center= -2.5D-01, 5.5D-01, -7.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.713440 2 C s 72 4.486342 3 C s 14 4.404402 1 C s 68 -3.473268 3 C s 109 -3.399183 4 Cl s 39 3.203117 2 C s 93 2.513725 4 Cl s 46 2.444630 2 C pz 156 2.053481 8 H s 10 1.787556 1 C s Vector 158 Occ=0.000000D+00 E= 4.593943D+00 MO Center= 6.0D-01, -3.4D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.108243 4 Cl s 92 6.315193 4 Cl s 14 6.075065 1 C s 109 -5.717321 4 Cl s 119 -3.989704 4 Cl dxx 122 -3.879606 4 Cl dyy 124 -3.856021 4 Cl dzz 91 -3.427781 4 Cl s 44 2.997824 2 C px 116 -2.949229 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.773221D+00 MO Center= -5.9D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.434135 4 Cl s 14 -2.783053 1 C s 109 -2.745838 4 Cl s 43 2.552994 2 C s 6 -2.515229 1 C s 53 2.517930 2 C dxx 64 -2.319109 3 C s 82 -2.261799 3 C dxx 166 2.267202 9 H s 35 2.248255 2 C s Vector 160 Occ=0.000000D+00 E= 5.066965D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.249288 1 C s 44 3.383477 2 C px 109 -2.302655 4 Cl s 72 -2.227259 3 C s 73 -1.692973 3 C px 167 1.368387 9 H s 65 1.319555 3 C px 93 1.306599 4 Cl s 75 -1.229513 3 C pz 157 -1.128223 8 H s Vector 161 Occ=0.000000D+00 E= 5.071147D+00 MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168894 1 C py 136 -0.877026 6 H s 146 0.877007 7 H s 150 0.860736 7 H py 9 0.849970 1 C pz 141 0.798860 6 H pz 19 -0.734364 1 C dxy 21 -0.599503 1 C dyy 23 0.599509 1 C dzz 20 -0.533995 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.107741D+00 MO Center= -6.7D-03, 7.2D-01, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.696545 2 C s 14 -2.836339 1 C s 36 2.054766 2 C px 67 -1.980287 3 C pz 39 -1.947990 2 C s 44 -1.910413 2 C px 35 1.733665 2 C s 72 -1.642054 3 C s 38 -1.539398 2 C pz 84 1.472129 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.209752D+00 MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.718792 2 C s 14 -1.858558 1 C s 55 -1.856529 2 C dxz 57 1.528398 2 C dyz 82 1.529862 3 C dxx 126 -1.400117 5 H s 44 -1.360921 2 C px 9 -1.343510 1 C pz 54 1.349921 2 C dxy 39 -1.316815 2 C s Vector 164 Occ=0.000000D+00 E= 8.661368D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.876587 2 C s 39 -5.117605 2 C s 64 -5.084686 3 C s 35 -4.766497 2 C s 72 -3.419042 3 C s 14 -3.328638 1 C s 68 -3.013131 3 C s 47 2.375239 2 C dxx 50 2.363536 2 C dyy 52 2.353846 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.848693D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.408534 1 C s 6 6.461348 1 C s 14 3.618381 1 C s 21 -3.107980 1 C dyy 23 -3.104205 1 C dzz 18 -3.067654 1 C dxx 43 -2.875433 2 C s 29 -2.474192 1 C dzz 27 -2.433798 1 C dyy 24 -2.390131 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.970796D+00 MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.486153 2 C s 68 -6.150734 3 C s 64 -4.441333 3 C s 35 4.097867 2 C s 43 -3.303005 2 C s 72 3.069452 3 C s 10 -2.734546 1 C s 79 2.285122 3 C dyy 81 2.285758 3 C dzz 76 2.266970 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440523D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.262901 4 Cl s 92 4.879697 4 Cl s 90 -3.143857 4 Cl s 109 -3.052412 4 Cl s 113 -2.628816 4 Cl dxx 116 -2.632065 4 Cl dyy 118 -2.632593 4 Cl dzz 14 2.278844 1 C s 119 -2.084723 4 Cl dxx 122 -2.070207 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596964D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789217 4 Cl py 95 2.764589 4 Cl py 99 2.028103 4 Cl pz 96 2.010195 4 Cl pz 101 -1.972855 4 Cl py 102 -1.434507 4 Cl pz 104 1.049243 4 Cl py 105 0.762928 4 Cl pz 107 -0.509490 4 Cl py 108 -0.370462 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625927D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.042496 3 C s 97 -3.094194 4 Cl px 94 -3.075064 4 Cl px 14 -2.941587 1 C s 43 -2.618954 2 C s 44 -2.397571 2 C px 100 2.238629 4 Cl px 46 1.809862 2 C pz 45 -1.315993 2 C py 103 -1.290797 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.746507D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.589809 4 Cl pz 99 2.576783 4 Cl pz 10 2.380074 1 C s 102 -2.064108 4 Cl pz 43 -1.886239 2 C s 95 -1.883109 4 Cl py 98 -1.873638 4 Cl py 105 1.682319 4 Cl pz 94 1.635358 4 Cl px 97 1.627340 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478243D+01 MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.404793 2 C s 64 -5.351165 3 C s 39 -4.860627 2 C s 68 -4.740648 3 C s 14 -4.064021 1 C s 60 3.329142 3 C s 35 -3.202571 2 C s 72 -2.819160 3 C s 31 2.728130 2 C s 6 -2.119777 1 C s Vector 172 Occ=0.000000D+00 E= 3.551861D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.829553 1 C s 6 5.736393 1 C s 2 -4.387811 1 C s 14 3.054470 1 C s 29 -2.716147 1 C dzz 21 -2.688799 1 C dyy 23 -2.680750 1 C dzz 18 -2.641973 1 C dxx 24 -2.638575 1 C dxx 27 -2.626458 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.581499D+01 MO Center= 1.2D-01, 5.1D-01, -7.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.689208 2 C s 68 -6.817613 3 C s 43 -5.570931 2 C s 72 4.449797 3 C s 35 4.348089 2 C s 31 -3.603784 2 C s 64 -3.132155 3 C s 60 2.819998 3 C s 53 -2.495954 2 C dxx 56 -2.478547 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213882D+02 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979046 4 Cl s 90 -1.766007 4 Cl s 88 -1.555286 4 Cl s 93 1.185625 4 Cl s 92 1.092072 4 Cl s 91 0.777059 4 Cl s 109 -0.704578 4 Cl s 113 -0.622631 4 Cl dxx 116 -0.623208 4 Cl dyy 118 -0.623306 4 Cl dzz center of mass -------------- x = 0.11012736 y = -0.08202587 z = 0.11280987 moments of inertia (a.u.) ------------------ 314.226980667192 44.691469481627 -61.463516846463 44.691469481627 438.716556670594 144.153576530126 -61.463516846463 144.153576530126 345.281856754472 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.447589 -0.023058 -0.023058 -0.401474 1 0 1 0 0.302172 0.024694 0.024694 0.252785 1 0 0 1 -0.415572 -0.033982 -0.033982 -0.347608 2 2 0 0 -22.052994 -82.763661 -82.763661 143.474328 2 1 1 0 0.106672 10.654981 10.654981 -21.203290 2 1 0 1 -0.146701 -14.653642 -14.653642 29.160582 2 0 2 0 -24.114856 -43.543968 -43.543968 62.973080 2 0 1 1 -0.967571 39.012708 39.012708 -78.992988 2 0 0 2 -23.487715 -68.830475 -68.830475 114.173234 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.070952 0.396558 -0.545380 0.000374 -0.000557 0.000766 2 C -0.271328 0.500490 -0.688315 -0.000659 0.002523 -0.003470 3 C 1.109220 1.722738 -2.369251 -0.000988 -0.001680 0.002311 4 Cl 1.237324 -1.238244 1.702938 0.000506 -0.000599 0.000823 5 H -3.896135 1.506626 -2.072032 0.000303 0.000166 -0.000228 6 H -3.734954 1.140067 1.260980 0.000125 0.000124 0.000121 7 H -3.734961 -1.551033 -0.695787 0.000124 -0.000153 -0.000081 8 H 0.177523 2.794499 -3.843225 -0.000216 0.000145 -0.000199 9 H 3.150909 1.694056 -2.329806 0.000432 0.000031 -0.000043 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.16 | ---------------------------------------- | WALL | 0.01 | 0.16 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -577.26200862 -1.9D-04 0.00256 0.00057 0.00952 0.02384 9.9 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48445 -0.00088 2 Stretch 1 5 1.09014 0.00014 3 Stretch 1 6 1.09178 0.00011 4 Stretch 1 7 1.09178 0.00011 5 Stretch 2 3 1.32033 -0.00256 6 Stretch 2 4 1.75646 0.00114 7 Stretch 3 8 1.08311 0.00032 8 Stretch 3 9 1.08072 0.00043 9 Bend 1 2 3 127.20648 0.00058 10 Bend 1 2 4 113.42192 -0.00030 11 Bend 2 1 5 110.00135 -0.00028 12 Bend 2 1 6 110.63768 -0.00005 13 Bend 2 1 7 110.63790 -0.00005 14 Bend 2 3 8 119.32772 -0.00008 15 Bend 2 3 9 122.22609 0.00008 16 Bend 3 2 4 119.37160 -0.00028 17 Bend 5 1 6 109.00961 0.00014 18 Bend 5 1 7 109.00954 0.00014 19 Bend 6 1 7 107.48362 0.00012 20 Bend 8 3 9 118.44619 0.00001 21 Torsion 1 2 3 8 0.00000 0.00000 22 Torsion 1 2 3 9 -180.00000 0.00000 23 Torsion 3 2 1 5 -0.00011 -0.00000 24 Torsion 3 2 1 6 -120.49719 0.00004 25 Torsion 3 2 1 7 120.49702 -0.00004 26 Torsion 4 2 1 5 179.99989 -0.00000 27 Torsion 4 2 1 6 59.50281 0.00004 28 Torsion 4 2 1 7 -59.50298 -0.00004 29 Torsion 4 2 3 8 -180.00000 0.00000 30 Torsion 4 2 3 9 0.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 10.2 Time prior to 1st pass: 10.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620190028 -7.27D+02 2.12D-04 5.46D-05 10.4 d= 0,ls=0.0,diis 2 -577.2620265080 -7.51D-06 3.09D-05 2.35D-06 10.7 d= 0,ls=0.0,diis 3 -577.2620266749 -1.67D-07 7.95D-06 1.00D-06 10.9 Total DFT energy = -577.262026674935 One electron energy = -1088.569385600259 Coulomb energy = 407.978740351123 Exchange-Corr. energy = -46.067367750225 Nuclear repulsion energy = 149.395986324426 Numeric. integr. density = 39.999996927825 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017282D+02 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029838D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057647 2 C s 43 -0.051102 2 C s 72 0.028377 3 C s Vector 3 Occ=2.000000D+00 E=-1.023562D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565107 1 C s 2 0.455033 1 C s 10 0.052155 1 C s 6 0.029566 1 C s Vector 4 Occ=2.000000D+00 E=-1.022805D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455121 3 C s 68 0.049227 3 C s 64 0.031077 3 C s Vector 5 Occ=2.000000D+00 E=-9.537817D+00 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609816 4 Cl s 90 0.503287 4 Cl s 89 -0.328081 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274304D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886253 4 Cl pz 95 -0.644416 4 Cl py 94 0.560704 4 Cl px 99 0.237964 4 Cl pz 98 -0.173029 4 Cl py 97 0.150551 4 Cl px 102 0.039059 4 Cl pz 101 -0.028401 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265355D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996028 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042994 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.264850D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096327 4 Cl px 96 -0.453730 4 Cl pz 95 0.329916 4 Cl py 97 0.294288 4 Cl px 99 -0.121797 4 Cl pz 98 0.088561 4 Cl py 100 0.047273 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.052507D-01 MO Center= 2.1D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.510350 4 Cl s 35 0.297970 2 C s 91 -0.285991 4 Cl s 93 0.189216 4 Cl s 90 -0.155187 4 Cl s 6 0.130461 1 C s 64 0.130438 3 C s 109 0.130976 4 Cl s 14 -0.127837 1 C s 31 -0.106174 2 C s Vector 10 Occ=2.000000D+00 E=-7.917513D-01 MO Center= -1.6D-01, 9.5D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.461991 4 Cl s 91 -0.254992 4 Cl s 6 -0.236831 1 C s 64 -0.214811 3 C s 35 -0.208460 2 C s 93 0.189476 4 Cl s 90 -0.138430 4 Cl s 14 -0.136106 1 C s 109 0.121895 4 Cl s 2 0.088888 1 C s Vector 11 Occ=2.000000D+00 E=-7.327021D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331330 1 C s 64 -0.327842 3 C s 36 -0.122820 2 C px 2 -0.119512 1 C s 72 -0.119747 3 C s 60 0.114989 3 C s 10 0.100674 1 C s 68 -0.095614 3 C s 32 -0.085002 2 C px 1 -0.079627 1 C s Vector 12 Occ=2.000000D+00 E=-5.668228D-01 MO Center= 3.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338645 2 C s 64 -0.207376 3 C s 92 -0.199841 4 Cl s 93 -0.150341 4 Cl s 7 0.124890 1 C px 105 -0.125211 4 Cl pz 6 -0.119363 1 C s 91 0.114239 4 Cl s 156 -0.109032 8 H s 31 -0.104127 2 C s Vector 13 Occ=2.000000D+00 E=-4.966936D-01 MO Center= 7.8D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190577 3 C px 166 0.182221 9 H s 105 -0.157709 4 Cl pz 93 -0.147580 4 Cl s 61 0.138501 3 C px 92 -0.124011 4 Cl s 38 0.116647 2 C pz 104 0.114674 4 Cl py 165 0.112119 9 H s 9 0.105758 1 C pz Vector 14 Occ=2.000000D+00 E=-4.725338D-01 MO Center= -3.6D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.232351 3 C s 36 0.177608 2 C px 67 0.172915 3 C pz 156 -0.164878 8 H s 7 -0.163725 1 C px 103 0.150196 4 Cl px 126 0.129041 5 H s 66 -0.125731 3 C py 32 0.122188 2 C px 63 0.121568 3 C pz Vector 15 Occ=2.000000D+00 E=-4.536360D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211366 1 C py 136 0.184354 6 H s 146 -0.184355 7 H s 9 0.153689 1 C pz 4 0.145237 1 C py 12 0.124055 1 C py 135 0.121391 6 H s 145 -0.121391 7 H s 37 0.120243 2 C py 5 0.105605 1 C pz Vector 16 Occ=2.000000D+00 E=-4.079306D-01 MO Center= -1.0D+00, 3.3D-01, -4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.199819 5 H s 9 0.195425 1 C pz 65 -0.145461 3 C px 8 -0.142098 1 C py 5 0.135917 1 C pz 125 -0.128497 5 H s 166 -0.128413 9 H s 136 0.125714 6 H s 146 0.125713 7 H s 13 0.120655 1 C pz Vector 17 Occ=2.000000D+00 E=-3.894399D-01 MO Center= 1.7D-01, 3.4D-01, -4.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.236303 4 Cl pz 104 -0.171821 4 Cl py 156 -0.159661 8 H s 7 0.156745 1 C px 96 -0.151538 4 Cl pz 36 -0.150546 2 C px 65 0.147217 3 C px 14 0.140320 1 C s 166 0.132700 9 H s 102 0.112029 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.604727D-01 MO Center= 1.0D-01, -3.0D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369497 4 Cl py 105 0.268670 4 Cl pz 95 -0.222375 4 Cl py 107 0.212684 4 Cl py 96 -0.161694 4 Cl pz 101 0.162359 4 Cl py 108 0.154647 4 Cl pz 102 0.118055 4 Cl pz 37 0.114457 2 C py 8 -0.104668 1 C py Vector 19 Occ=2.000000D+00 E=-3.231964D-01 MO Center= 5.1D-01, -5.3D-01, 7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.625720 3 C s 103 0.500648 4 Cl px 106 0.330851 4 Cl px 14 -0.311980 1 C s 94 -0.304196 4 Cl px 44 -0.264688 2 C px 43 -0.242732 2 C s 100 0.226572 4 Cl px 46 0.206420 2 C pz 105 -0.192394 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.701311D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262794 4 Cl py 66 -0.215510 3 C py 105 0.191084 4 Cl pz 107 0.189238 4 Cl py 70 -0.186869 3 C py 37 -0.175681 2 C py 67 -0.156702 3 C pz 95 -0.155656 4 Cl py 41 -0.145200 2 C py 62 -0.138251 3 C py Vector 21 Occ=0.000000D+00 E=-7.417340D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.689834 2 C py 74 -0.604983 3 C py 46 0.501607 2 C pz 138 -0.480142 6 H s 148 0.480147 7 H s 75 -0.439887 3 C pz 41 0.362890 2 C py 70 -0.285970 3 C py 42 0.263866 2 C pz 37 0.240768 2 C py Vector 22 Occ=0.000000D+00 E=-3.586130D-04 MO Center= -1.4D+00, 7.0D-01, -9.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341395 1 C s 43 -4.174975 2 C s 72 1.852895 3 C s 158 -1.304497 8 H s 128 -1.196449 5 H s 44 1.123039 2 C px 138 -1.020265 6 H s 148 -1.020262 7 H s 15 0.580139 1 C px 168 -0.556033 9 H s Vector 23 Occ=0.000000D+00 E= 2.198546D-02 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.711232 2 C s 72 -2.465461 3 C s 158 2.377322 8 H s 109 -1.928751 4 Cl s 14 1.547242 1 C s 138 -1.550540 6 H s 148 -1.550542 7 H s 73 1.191763 3 C px 168 -1.093921 9 H s 128 0.822789 5 H s Vector 24 Occ=0.000000D+00 E= 2.550920D-02 MO Center= 1.1D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.042112 1 C s 168 3.682278 9 H s 72 -3.254936 3 C s 44 3.099935 2 C px 109 -2.145424 4 Cl s 73 -2.018680 3 C px 43 -1.967956 2 C s 128 -1.525709 5 H s 46 1.055083 2 C pz 15 0.905190 1 C px Vector 25 Occ=0.000000D+00 E= 3.431169D-02 MO Center= 3.4D-01, -1.7D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.068747 1 C s 109 -7.261349 4 Cl s 44 6.363450 2 C px 43 -5.713905 2 C s 46 4.500207 2 C pz 72 4.450714 3 C s 73 -4.102323 3 C px 158 -3.609002 8 H s 45 -3.272208 2 C py 168 2.780819 9 H s Vector 26 Occ=0.000000D+00 E= 4.795628D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.467873 6 H s 148 -3.467893 7 H s 16 -1.066534 1 C py 17 -0.775477 1 C pz 45 0.312038 2 C py 46 0.226810 2 C pz 137 -0.212686 6 H s 147 0.212676 7 H s 70 -0.143544 3 C py 41 0.114535 2 C py Vector 27 Occ=0.000000D+00 E= 5.651114D-02 MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.154699 2 C s 14 -5.977725 1 C s 158 -4.515054 8 H s 128 4.096466 5 H s 168 3.756759 9 H s 72 -3.068242 3 C s 15 -1.895486 1 C px 75 -1.703645 3 C pz 73 -1.543678 3 C px 17 1.413540 1 C pz Vector 28 Occ=0.000000D+00 E= 6.282645D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.165937 2 C s 72 -15.885265 3 C s 14 -11.006404 1 C s 46 -6.310267 2 C pz 109 5.883951 4 Cl s 45 4.588340 2 C py 73 4.205877 3 C px 15 -3.377191 1 C px 44 -3.142372 2 C px 128 -2.369133 5 H s Vector 29 Occ=0.000000D+00 E= 8.544437D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.857391 3 C s 46 5.672134 2 C pz 14 -4.901849 1 C s 109 -4.356726 4 Cl s 45 -4.124341 2 C py 128 -3.521819 5 H s 17 -3.293932 1 C pz 44 -2.759344 2 C px 16 2.395096 1 C py 73 -1.826684 3 C px Vector 30 Occ=0.000000D+00 E= 8.910807D-02 MO Center= -3.7D-01, 9.4D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.525646 6 H s 148 -2.525659 7 H s 16 -2.042005 1 C py 17 -1.484782 1 C pz 74 -1.200842 3 C py 45 1.165739 2 C py 75 -0.873170 3 C pz 46 0.847599 2 C pz 137 0.753458 6 H s 147 -0.753466 7 H s Vector 31 Occ=0.000000D+00 E= 9.773570D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.576219 1 C py 17 1.146103 1 C pz 111 -1.009181 4 Cl py 112 -0.733800 4 Cl pz 138 -0.666097 6 H s 148 0.666101 7 H s 45 -0.527938 2 C py 137 -0.499974 6 H s 147 0.499976 7 H s 107 0.487075 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095092D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.224517 1 C s 72 -18.207259 3 C s 44 15.886050 2 C px 43 -9.530216 2 C s 15 7.591881 1 C px 158 -7.590611 8 H s 75 -5.994985 3 C pz 46 -5.446897 2 C pz 168 4.639917 9 H s 74 4.359082 3 C py Vector 33 Occ=0.000000D+00 E= 1.148817D-01 MO Center= -3.4D-01, 2.1D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.147663 2 C s 72 -27.299420 3 C s 44 8.830940 2 C px 75 -5.905723 3 C pz 128 5.027632 5 H s 46 -4.579069 2 C pz 109 -4.542126 4 Cl s 73 4.344589 3 C px 74 4.294191 3 C py 45 3.329558 2 C py Vector 34 Occ=0.000000D+00 E= 1.294424D-01 MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.185705 1 C s 44 5.557508 2 C px 109 -4.050065 4 Cl s 138 -3.718165 6 H s 148 -3.718236 7 H s 168 -2.244025 9 H s 75 -2.164234 3 C pz 128 -1.786946 5 H s 46 1.611640 2 C pz 74 1.573672 3 C py Vector 35 Occ=0.000000D+00 E= 1.348276D-01 MO Center= -2.8D-01, 9.1D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.806747 6 H s 148 -4.806739 7 H s 16 -3.997912 1 C py 17 -2.906919 1 C pz 45 1.471118 2 C py 111 -1.435811 4 Cl py 137 1.226945 6 H s 147 -1.226953 7 H s 46 1.069546 2 C pz 112 -1.044035 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395265D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.353456 1 C s 72 -13.106341 3 C s 15 5.055432 1 C px 44 3.890821 2 C px 73 2.963960 3 C px 75 -2.622014 3 C pz 46 -2.028680 2 C pz 74 1.906536 3 C py 43 -1.598925 2 C s 68 1.596994 3 C s Vector 37 Occ=0.000000D+00 E= 1.511593D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.481294 3 C s 44 -11.443253 2 C px 14 -11.346962 1 C s 43 -10.859500 2 C s 109 9.825331 4 Cl s 168 -7.385469 9 H s 73 5.983610 3 C px 75 5.558945 3 C pz 46 -4.694053 2 C pz 74 -4.042035 3 C py Vector 38 Occ=0.000000D+00 E= 1.552008D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.097803 8 H s 44 -5.262714 2 C px 72 -4.830787 3 C s 75 4.672456 3 C pz 43 4.119119 2 C s 74 -3.397433 3 C py 46 -3.143031 2 C pz 14 -3.114726 1 C s 15 -2.365321 1 C px 45 2.285334 2 C py Vector 39 Occ=0.000000D+00 E= 1.584241D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.759492 2 C py 46 3.461162 2 C pz 74 -2.069901 3 C py 75 -1.505082 3 C pz 111 -1.480331 4 Cl py 16 -1.256026 1 C py 112 -1.076259 4 Cl pz 138 -1.002786 6 H s 148 1.002862 7 H s 17 -0.913510 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591211D-01 MO Center= -2.9D-01, 3.5D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.427001 3 C px 43 8.378126 2 C s 14 -8.308491 1 C s 44 -7.786008 2 C px 109 7.223609 4 Cl s 168 -7.239074 9 H s 72 -7.036921 3 C s 46 -6.215166 2 C pz 128 5.980832 5 H s 45 4.519486 2 C py Vector 41 Occ=0.000000D+00 E= 1.680245D-01 MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.885225 2 C s 72 -20.053329 3 C s 128 9.313555 5 H s 158 -9.164316 8 H s 44 8.264483 2 C px 75 -7.432026 3 C pz 46 -6.671506 2 C pz 17 5.657052 1 C pz 74 5.403975 3 C py 45 4.851036 2 C py Vector 42 Occ=0.000000D+00 E= 1.866723D-01 MO Center= -8.7D-01, 6.8D-01, -9.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.322154 3 C s 43 -24.877533 2 C s 46 7.679011 2 C pz 44 -7.098922 2 C px 45 -5.583567 2 C py 75 4.084811 3 C pz 128 -3.478765 5 H s 74 -2.970164 3 C py 168 -2.392967 9 H s 157 -2.249570 8 H s Vector 43 Occ=0.000000D+00 E= 1.911424D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.028067 6 H s 148 -4.028052 7 H s 16 -2.261819 1 C py 45 2.104062 2 C py 137 -2.035514 6 H s 147 2.035520 7 H s 17 -1.644521 1 C pz 46 1.529292 2 C pz 12 1.477874 1 C py 13 1.074611 1 C pz Vector 44 Occ=0.000000D+00 E= 2.026592D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -61.326616 2 C s 14 56.866209 1 C s 72 30.771160 3 C s 44 24.940542 2 C px 109 -22.224721 4 Cl s 46 16.799732 2 C pz 15 13.092531 1 C px 45 -12.215422 2 C py 73 -11.471089 3 C px 158 -5.431087 8 H s Vector 45 Occ=0.000000D+00 E= 2.227745D-01 MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 99.723331 3 C s 14 -68.488381 1 C s 44 -45.675827 2 C px 43 -28.941001 2 C s 46 29.060330 2 C pz 45 -21.130426 2 C py 75 17.480757 3 C pz 15 -16.860618 1 C px 74 -12.710660 3 C py 73 -10.126162 3 C px Vector 46 Occ=0.000000D+00 E= 2.370481D-01 MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.308507 3 C s 43 -45.000909 2 C s 44 -32.271751 2 C px 14 -27.914351 1 C s 75 13.833482 3 C pz 109 13.577700 4 Cl s 46 10.073625 2 C pz 74 -10.058633 3 C py 15 -8.006210 1 C px 45 -7.324772 2 C py Vector 47 Occ=0.000000D+00 E= 2.457466D-01 MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.315188 2 C s 109 -20.315280 4 Cl s 72 -10.870925 3 C s 44 5.747464 2 C px 112 4.659418 4 Cl pz 73 4.168769 3 C px 158 3.924025 8 H s 93 3.733126 4 Cl s 46 3.516660 2 C pz 111 -3.387971 4 Cl py Vector 48 Occ=0.000000D+00 E= 2.986092D-01 MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.061430 1 C s 109 -11.416358 4 Cl s 10 5.973978 1 C s 46 5.917374 2 C pz 72 5.423869 3 C s 137 -5.317278 6 H s 147 -5.317282 7 H s 39 -4.313345 2 C s 45 -4.302666 2 C py 127 -3.594060 5 H s Vector 49 Occ=0.000000D+00 E= 3.404394D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.100754 1 C s 44 13.071613 2 C px 109 -9.034109 4 Cl s 43 -8.919894 2 C s 73 -8.639919 3 C px 46 5.670944 2 C pz 10 5.198780 1 C s 168 4.464529 9 H s 45 -4.123471 2 C py 40 4.087953 2 C px Vector 50 Occ=0.000000D+00 E= 3.570669D-01 MO Center= 2.2D-01, 7.1D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.312576 1 C s 44 24.235509 2 C px 109 -12.364306 4 Cl s 72 -10.519889 3 C s 39 -9.192779 2 C s 73 -9.174059 3 C px 75 -9.100370 3 C pz 158 -8.983874 8 H s 68 6.866741 3 C s 74 6.617081 3 C py Vector 51 Occ=0.000000D+00 E= 4.127593D-01 MO Center= -3.7D-01, -1.4D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.704250 1 C py 137 -1.553829 6 H s 147 1.553731 7 H s 17 1.239193 1 C pz 138 -1.154549 6 H s 148 1.154500 7 H s 136 0.694768 6 H s 146 -0.694753 7 H s 45 -0.598952 2 C py 120 0.498579 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.153882D-01 MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.927512 3 C s 14 -24.156543 1 C s 44 -17.570576 2 C px 43 -9.949493 2 C s 68 9.741553 3 C s 46 9.500844 2 C pz 45 -6.908288 2 C py 10 -5.574063 1 C s 75 4.022604 3 C pz 15 -3.517945 1 C px Vector 53 Occ=0.000000D+00 E= 4.191468D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.144956 3 C s 43 -6.658509 2 C s 44 -5.208107 2 C px 158 4.488696 8 H s 73 4.434531 3 C px 168 -4.375771 9 H s 93 -4.176662 4 Cl s 75 4.101279 3 C pz 10 3.526703 1 C s 46 3.496667 2 C pz Vector 54 Occ=0.000000D+00 E= 4.312056D-01 MO Center= -1.2D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.835551 2 C s 72 -22.721286 3 C s 14 -14.325257 1 C s 46 -8.040477 2 C pz 39 -5.937524 2 C s 45 5.846417 2 C py 73 5.733282 3 C px 109 5.658660 4 Cl s 44 -2.554200 2 C px 35 2.457117 2 C s Vector 55 Occ=0.000000D+00 E= 4.481172D-01 MO Center= -1.0D+00, 4.2D-02, -5.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.097507 1 C py 17 1.525151 1 C pz 138 -1.447655 6 H s 148 1.447655 7 H s 137 -1.343089 6 H s 147 1.343119 7 H s 45 -1.116209 2 C py 46 -0.811732 2 C pz 136 0.692557 6 H s 146 -0.692576 7 H s Vector 56 Occ=0.000000D+00 E= 4.512707D-01 MO Center= 2.7D-01, -3.9D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.026802 4 Cl py 111 -0.951850 4 Cl py 108 0.746600 4 Cl pz 112 -0.692110 4 Cl pz 45 0.614570 2 C py 136 0.507825 6 H s 146 -0.507822 7 H s 120 0.505259 4 Cl dxy 46 0.446879 2 C pz 12 -0.406960 1 C py Vector 57 Occ=0.000000D+00 E= 4.514912D-01 MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.862131 2 C s 14 14.537250 1 C s 10 9.824554 1 C s 44 5.668535 2 C px 46 4.171123 2 C pz 109 -3.977105 4 Cl s 72 3.364589 3 C s 45 -3.032935 2 C py 6 -2.976184 1 C s 128 -2.895933 5 H s Vector 58 Occ=0.000000D+00 E= 4.771796D-01 MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.767727 1 C s 43 -11.594679 2 C s 44 10.964421 2 C px 39 8.450711 2 C s 72 -6.801590 3 C s 10 -6.430329 1 C s 109 -5.865250 4 Cl s 15 4.666834 1 C px 35 -2.792018 2 C s 6 2.219453 1 C s Vector 59 Occ=0.000000D+00 E= 4.842850D-01 MO Center= 3.6D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.357965 4 Cl py 108 0.987440 4 Cl pz 137 0.831790 6 H s 147 -0.831776 7 H s 111 -0.789875 4 Cl py 104 -0.647355 4 Cl py 112 -0.574326 4 Cl pz 105 -0.470712 4 Cl pz 70 0.407857 3 C py 12 -0.396837 1 C py Vector 60 Occ=0.000000D+00 E= 4.899022D-01 MO Center= 4.2D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.401297 2 C s 72 -12.531309 3 C s 14 -6.940586 1 C s 109 -5.672988 4 Cl s 168 4.957811 9 H s 73 -3.805411 3 C px 44 3.260294 2 C px 39 2.833269 2 C s 75 -2.639228 3 C pz 167 2.496761 9 H s Vector 61 Occ=0.000000D+00 E= 5.116768D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.624225 1 C s 43 -7.732210 2 C s 44 7.069790 2 C px 15 3.490422 1 C px 10 3.200434 1 C s 158 -3.110788 8 H s 68 -3.053729 3 C s 128 2.780477 5 H s 109 -2.700455 4 Cl s 167 -1.894724 9 H s Vector 62 Occ=0.000000D+00 E= 5.364851D-01 MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.124909 3 C s 43 25.501242 2 C s 14 -10.158977 1 C s 46 -9.935862 2 C pz 109 9.978829 4 Cl s 39 -8.822208 2 C s 45 7.224607 2 C py 73 5.077568 3 C px 68 3.973726 3 C s 128 3.957783 5 H s Vector 63 Occ=0.000000D+00 E= 5.462377D-01 MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.598387 2 C s 14 -15.302131 1 C s 68 -10.933553 3 C s 44 -6.277137 2 C px 10 -5.985877 1 C s 72 -4.625859 3 C s 15 -3.925936 1 C px 64 3.875827 3 C s 73 3.776517 3 C px 46 -3.328118 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464553D-01 MO Center= -1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.831825 2 C py 16 -0.784616 1 C py 138 0.780307 6 H s 148 -0.780425 7 H s 12 0.762294 1 C py 46 0.604202 2 C pz 111 -0.607029 4 Cl py 70 -0.595426 3 C py 17 -0.570338 1 C pz 13 0.554376 1 C pz Vector 65 Occ=0.000000D+00 E= 5.604099D-01 MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.982545 6 H s 148 -2.982601 7 H s 12 2.781370 1 C py 137 -2.226117 6 H s 147 2.226220 7 H s 13 2.022396 1 C pz 16 -1.582002 1 C py 17 -1.150359 1 C pz 136 -0.922424 6 H s 146 0.922441 7 H s Vector 66 Occ=0.000000D+00 E= 5.711125D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.584934 1 C s 39 8.091414 2 C s 44 7.657958 2 C px 68 -6.668398 3 C s 10 6.336626 1 C s 43 -5.631508 2 C s 15 4.348046 1 C px 109 -3.626432 4 Cl s 11 -2.930166 1 C px 72 -2.879293 3 C s Vector 67 Occ=0.000000D+00 E= 5.832136D-01 MO Center= -9.5D-01, 5.6D-01, -7.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.346551 3 C s 43 -25.657285 2 C s 46 9.430069 2 C pz 10 9.141607 1 C s 45 -6.856816 2 C py 14 6.081722 1 C s 109 -5.664893 4 Cl s 127 -4.795311 5 H s 73 -3.973433 3 C px 75 3.266598 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935517D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320406 3 C py 138 -1.094653 6 H s 148 1.094650 7 H s 71 0.960082 3 C pz 74 -0.903831 3 C py 41 -0.732408 2 C py 16 0.726356 1 C py 75 -0.657219 3 C pz 45 0.597548 2 C py 42 -0.532562 2 C pz Vector 69 Occ=0.000000D+00 E= 6.285627D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.546853 1 C py 137 -1.321242 6 H s 147 1.321105 7 H s 45 -1.152572 2 C py 13 1.124777 1 C pz 46 -0.838024 2 C pz 138 0.807846 6 H s 148 -0.807880 7 H s 41 0.653875 2 C py 136 -0.628056 6 H s Vector 70 Occ=0.000000D+00 E= 6.329725D-01 MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.127020 4 Cl s 93 -7.293774 4 Cl s 10 6.422331 1 C s 44 -5.423936 2 C px 39 -4.813369 2 C s 46 -3.900990 2 C pz 72 -3.593443 3 C s 137 -2.914181 6 H s 147 -2.914219 7 H s 45 2.836513 2 C py Vector 71 Occ=0.000000D+00 E= 6.520644D-01 MO Center= -5.7D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.091199 4 Cl s 39 12.481702 2 C s 10 -12.365550 1 C s 14 -10.621680 1 C s 93 -9.346618 4 Cl s 43 -7.055138 2 C s 46 -6.964200 2 C pz 45 5.063815 2 C py 137 3.742423 6 H s 147 3.742456 7 H s Vector 72 Occ=0.000000D+00 E= 6.795210D-01 MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.246685 1 C s 44 21.024053 2 C px 109 -15.652586 4 Cl s 43 -14.426899 2 C s 73 -12.553830 3 C px 46 9.330717 2 C pz 10 9.093898 1 C s 45 -6.784660 2 C py 167 6.520578 9 H s 158 -6.457105 8 H s Vector 73 Occ=0.000000D+00 E= 6.799395D-01 MO Center= 4.8D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.786561 2 C py 41 1.735430 2 C py 12 -1.559531 1 C py 46 -1.299451 2 C pz 42 1.261829 2 C pz 13 -1.133925 1 C pz 16 1.006113 1 C py 17 0.731634 1 C pz 138 -0.713675 6 H s 148 0.713702 7 H s Vector 74 Occ=0.000000D+00 E= 7.206032D-01 MO Center= -4.1D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.537610 1 C s 72 -19.620815 3 C s 44 16.739603 2 C px 68 10.017201 3 C s 109 -8.098603 4 Cl s 15 6.838354 1 C px 10 -6.489601 1 C s 75 -5.470810 3 C pz 39 -5.331779 2 C s 40 -4.774476 2 C px Vector 75 Occ=0.000000D+00 E= 7.387130D-01 MO Center= 1.2D-01, 4.8D-01, -6.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.362465 2 C s 72 -19.663210 3 C s 39 -17.420162 2 C s 68 13.037718 3 C s 14 -5.277576 1 C s 75 -4.637168 3 C pz 71 4.529291 3 C pz 46 -4.490060 2 C pz 42 4.392646 2 C pz 10 4.278327 1 C s Vector 76 Occ=0.000000D+00 E= 7.773793D-01 MO Center= -4.2D-01, 2.9D-02, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.603337 3 C s 43 -10.699939 2 C s 39 8.815824 2 C s 44 -6.982895 2 C px 10 -6.129882 1 C s 68 -4.435955 3 C s 69 3.465213 3 C px 109 2.912967 4 Cl s 14 -2.599026 1 C s 75 2.339065 3 C pz Vector 77 Occ=0.000000D+00 E= 8.126072D-01 MO Center= -2.2D-01, -1.5D-02, 2.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.951995 1 C s 72 -15.912980 3 C s 44 10.993835 2 C px 10 -7.095064 1 C s 68 4.720187 3 C s 15 4.567612 1 C px 40 -3.904381 2 C px 46 -3.921631 2 C pz 75 -3.554708 3 C pz 42 3.365772 2 C pz Vector 78 Occ=0.000000D+00 E= 8.517538D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.748997 2 C py 154 0.709587 7 H pz 143 0.633325 6 H py 42 0.544632 2 C pz 45 -0.463653 2 C py 83 0.444668 3 C dxy 133 -0.412191 5 H py 70 -0.377545 3 C py 144 -0.347429 6 H pz 46 -0.337157 2 C pz Vector 79 Occ=0.000000D+00 E= 8.995503D-01 MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.836996 1 C s 40 -5.314537 2 C px 68 4.708682 3 C s 72 -4.592556 3 C s 69 3.531686 3 C px 93 -2.996356 4 Cl s 44 2.925970 2 C px 71 2.853570 3 C pz 166 -2.213100 9 H s 70 -2.074889 3 C py Vector 80 Occ=0.000000D+00 E= 9.137785D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.552552 4 Cl py 25 0.545749 1 C dxy 83 -0.544599 3 C dxy 133 -0.525050 5 H py 136 0.520827 6 H s 146 -0.520831 7 H s 137 -0.514668 6 H s 147 0.514676 7 H s 41 -0.507706 2 C py 173 0.420509 9 H py Vector 81 Occ=0.000000D+00 E= 9.356796D-01 MO Center= 1.5D-01, 5.5D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.695073 3 C s 10 10.442641 1 C s 43 -8.606197 2 C s 40 7.927636 2 C px 46 5.007326 2 C pz 44 -4.793467 2 C px 68 -4.490343 3 C s 45 -3.640949 2 C py 11 3.490635 1 C px 14 -3.370228 1 C s Vector 82 Occ=0.000000D+00 E= 9.417468D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.721842 2 C py 70 -1.298315 3 C py 42 1.252009 2 C pz 71 -0.944009 3 C pz 12 -0.793775 1 C py 13 -0.577171 1 C pz 173 0.528482 9 H py 45 -0.503039 2 C py 85 0.459218 3 C dyy 87 -0.459217 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.555321D-01 MO Center= 1.6D-01, -1.0D-01, 1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.959633 4 Cl s 10 -8.534036 1 C s 14 -6.289867 1 C s 42 -5.947115 2 C pz 40 -4.989019 2 C px 43 4.730906 2 C s 68 -4.664071 3 C s 41 4.324282 2 C py 92 -4.017977 4 Cl s 69 3.732801 3 C px Vector 84 Occ=0.000000D+00 E= 1.011119D+00 MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927144 8 H py 70 0.910974 3 C py 136 -0.819142 6 H s 146 0.819143 7 H s 12 0.781615 1 C py 164 -0.674143 8 H pz 71 0.662371 3 C pz 173 -0.617176 9 H py 13 0.568328 1 C pz 27 -0.543857 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027437D+00 MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.442757 3 C s 39 -8.347370 2 C s 68 4.804659 3 C s 42 3.530681 2 C pz 43 -3.318623 2 C s 46 3.078012 2 C pz 10 2.692073 1 C s 41 -2.567242 2 C py 109 -2.484139 4 Cl s 69 -2.344516 3 C px Vector 86 Occ=0.000000D+00 E= 1.093947D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.809472 1 C s 72 -7.038977 3 C s 39 -6.589335 2 C s 14 5.755897 1 C s 44 3.558952 2 C px 43 3.201060 2 C s 40 3.021075 2 C px 126 2.274491 5 H s 35 2.111003 2 C s 6 -2.061008 1 C s Vector 87 Occ=0.000000D+00 E= 1.107763D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.250198 1 C py 136 -1.946649 6 H s 146 1.946659 7 H s 13 1.636136 1 C pz 16 -1.213304 1 C py 41 -1.091844 2 C py 83 -1.014043 3 C dxy 138 1.006211 6 H s 148 -1.006218 7 H s 17 -0.882191 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118436D+00 MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.272067 3 C s 43 -11.735222 2 C s 39 5.522189 2 C s 46 5.514553 2 C pz 44 -4.354930 2 C px 45 -4.009746 2 C py 68 3.513694 3 C s 10 -3.132899 1 C s 42 -2.981669 2 C pz 13 2.946008 1 C pz Vector 89 Occ=0.000000D+00 E= 1.163677D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.241218 1 C py 13 1.629659 1 C pz 25 1.221401 1 C dxy 83 1.152545 3 C dxy 137 -0.941599 6 H s 147 0.941617 7 H s 26 0.888130 1 C dxz 41 -0.866769 2 C py 84 0.838039 3 C dxz 54 0.816928 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180304D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.353338 1 C s 43 -12.842439 2 C s 10 7.619848 1 C s 44 7.358631 2 C px 109 -3.824701 4 Cl s 72 3.399544 3 C s 11 2.794045 1 C px 15 2.762698 1 C px 39 -2.405788 2 C s 35 -2.377457 2 C s Vector 91 Occ=0.000000D+00 E= 1.222972D+00 MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.689809 3 C s 39 -4.698198 2 C s 109 -4.115327 4 Cl s 72 3.734535 3 C s 46 3.590900 2 C pz 64 -3.226639 3 C s 43 -2.895806 2 C s 82 -2.654037 3 C dxx 14 2.634937 1 C s 45 -2.611030 2 C py Vector 92 Occ=0.000000D+00 E= 1.239832D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.517440 1 C py 54 1.324697 2 C dxy 13 1.103379 1 C pz 25 -1.001911 1 C dxy 55 0.963228 2 C dxz 85 0.963214 3 C dyy 87 -0.963153 3 C dzz 136 -0.847570 6 H s 146 0.847591 7 H s 56 0.746906 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257514D+00 MO Center= -1.4D+00, 1.5D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.785974 1 C s 43 -6.414092 2 C s 93 -4.610259 4 Cl s 44 2.787988 2 C px 39 2.578076 2 C s 42 2.533132 2 C pz 11 2.377949 1 C px 72 2.336165 3 C s 35 -2.281817 2 C s 40 -1.993742 2 C px Vector 94 Occ=0.000000D+00 E= 1.273740D+00 MO Center= -4.0D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.630752 3 C s 69 -4.334520 3 C px 39 -3.681047 2 C s 64 -3.504036 3 C s 10 -3.367255 1 C s 42 3.286002 2 C pz 93 -2.813789 4 Cl s 85 -2.460140 3 C dyy 44 2.440352 2 C px 87 -2.412864 3 C dzz Vector 95 Occ=0.000000D+00 E= 1.314684D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.782996 3 C s 43 -11.221943 2 C s 10 10.212349 1 C s 40 7.344148 2 C px 14 6.348717 1 C s 68 -6.174532 3 C s 109 -5.722851 4 Cl s 46 5.691137 2 C pz 73 -5.106957 3 C px 11 4.209653 1 C px Vector 96 Occ=0.000000D+00 E= 1.365534D+00 MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.715335 3 C dxy 12 1.635202 1 C py 137 -1.377535 6 H s 147 1.377525 7 H s 84 -1.247252 3 C dxz 13 1.188996 1 C pz 54 1.026023 2 C dxy 56 -0.904982 2 C dyy 58 0.905018 2 C dzz 144 0.876796 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393658D+00 MO Center= -6.6D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.824711 2 C s 43 -17.541792 2 C s 72 13.022947 3 C s 68 -5.909574 3 C s 35 -3.711077 2 C s 56 -3.453095 2 C dyy 58 -3.166158 2 C dzz 11 -2.704338 1 C px 46 2.660573 2 C pz 24 -2.614917 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425196D+00 MO Center= -7.8D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.829734 3 C s 43 -7.137047 2 C s 44 -6.058085 2 C px 14 -5.334399 1 C s 39 4.459094 2 C s 109 3.537774 4 Cl s 42 -3.304199 2 C pz 126 -3.153178 5 H s 69 2.896543 3 C px 75 2.809546 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443473D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.189673 2 C s 39 -12.219291 2 C s 14 -9.634482 1 C s 68 7.875298 3 C s 72 -7.686563 3 C s 44 -3.896094 2 C px 71 3.809594 3 C pz 157 3.440699 8 H s 73 3.345269 3 C px 10 2.886824 1 C s Vector 100 Occ=0.000000D+00 E= 1.446586D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.873928 6 H s 146 -2.873846 7 H s 27 2.156437 1 C dyy 29 -2.156446 1 C dzz 12 -2.049154 1 C py 13 -1.490040 1 C pz 28 -1.397844 1 C dyz 138 -1.403503 6 H s 148 1.403461 7 H s 8 -1.209520 1 C py Vector 101 Occ=0.000000D+00 E= 1.468355D+00 MO Center= -4.7D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.956638 1 C s 14 11.296932 1 C s 44 8.150416 2 C px 6 -5.878719 1 C s 68 5.040902 3 C s 43 -4.693844 2 C s 27 -4.659993 1 C dyy 24 -4.465398 1 C dxx 29 -4.454629 1 C dzz 109 -4.346882 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.483770D+00 MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.372156 1 C s 68 -6.750481 3 C s 44 6.496585 2 C px 43 -3.913297 2 C s 109 -3.880810 4 Cl s 73 -3.524800 3 C px 158 -3.533037 8 H s 87 2.935120 3 C dzz 126 -2.842576 5 H s 167 2.758522 9 H s Vector 103 Occ=0.000000D+00 E= 1.507540D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.586808 1 C dxy 26 2.608081 1 C dxz 136 2.455803 6 H s 146 -2.455826 7 H s 54 2.120841 2 C dxy 153 -1.697944 7 H py 144 -1.670726 6 H pz 12 -1.612697 1 C py 55 1.542139 2 C dxz 137 1.506494 6 H s Vector 104 Occ=0.000000D+00 E= 1.512794D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.180752 3 C s 39 -9.837103 2 C s 14 5.883790 1 C s 72 -5.613739 3 C s 44 3.802465 2 C px 10 3.442063 1 C s 157 -2.442901 8 H s 86 -2.171360 3 C dyz 75 -2.045247 3 C pz 156 -2.037994 8 H s Vector 105 Occ=0.000000D+00 E= 1.567828D+00 MO Center= -4.1D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.598885 3 C s 10 6.670323 1 C s 44 -5.939096 2 C px 14 -4.140798 1 C s 43 -3.805742 2 C s 166 -3.635417 9 H s 69 2.700112 3 C px 156 2.640613 8 H s 167 -2.647185 9 H s 82 2.379998 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.605733D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.490977 1 C s 6 5.297112 1 C s 43 -4.929031 2 C s 136 -3.502045 6 H s 146 -3.502041 7 H s 27 3.228425 1 C dyy 29 3.162335 1 C dzz 137 -3.069424 6 H s 147 -3.069419 7 H s 39 2.988384 2 C s Vector 107 Occ=0.000000D+00 E= 1.698344D+00 MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.285011 1 C s 10 -6.579624 1 C s 44 5.047194 2 C px 43 -4.863119 2 C s 6 3.979233 1 C s 39 3.930098 2 C s 126 -3.820021 5 H s 93 3.402918 4 Cl s 55 3.284603 2 C dxz 109 -3.254711 4 Cl s Vector 108 Occ=0.000000D+00 E= 1.816004D+00 MO Center= 6.9D-01, -4.2D-01, 5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.320958 4 Cl s 109 -12.461190 4 Cl s 14 12.302510 1 C s 44 6.502916 2 C px 43 -6.211438 2 C s 46 5.499745 2 C pz 72 5.187167 3 C s 119 -4.760241 4 Cl dxx 124 -4.637039 4 Cl dzz 122 -4.539280 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853899D+00 MO Center= -2.2D-01, 2.3D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.090534 4 Cl s 82 5.214087 3 C dxx 166 -5.058843 9 H s 55 -4.318069 2 C dxz 10 -4.009296 1 C s 54 3.139770 2 C dxy 57 2.903184 2 C dyz 26 -2.241253 1 C dxz 58 -2.163920 2 C dzz 86 1.970176 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984340D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.478999 3 C s 93 -6.360866 4 Cl s 156 -6.206502 8 H s 43 -5.699689 2 C s 53 -5.541992 2 C dxx 6 4.959739 1 C s 82 4.846274 3 C dxx 109 4.809943 4 Cl s 87 4.106355 3 C dzz 166 -3.990314 9 H s Vector 111 Occ=0.000000D+00 E= 2.312893D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707023 4 Cl py 101 1.560653 4 Cl py 105 -1.241216 4 Cl pz 102 1.134787 4 Cl pz 107 1.013375 4 Cl py 108 0.736849 4 Cl pz 95 -0.609841 4 Cl py 111 -0.526901 4 Cl py 136 0.520839 6 H s 146 -0.520838 7 H s Vector 112 Occ=0.000000D+00 E= 2.402654D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381696 4 Cl dxy 115 1.004664 4 Cl dxz 120 -0.895360 4 Cl dxy 121 -0.651038 4 Cl dxz 116 0.378724 4 Cl dyy 118 -0.378723 4 Cl dzz 25 0.316462 1 C dxy 54 0.275756 2 C dxy 122 -0.255441 4 Cl dyy 124 0.255439 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.413883D+00 MO Center= 6.1D-01, -6.3D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.223482 3 C s 14 -7.977748 1 C s 44 -5.696002 2 C px 43 -4.260373 2 C s 46 3.530144 2 C pz 45 -2.566850 2 C py 75 2.294557 3 C pz 15 -2.248748 1 C px 103 -2.076040 4 Cl px 10 1.779546 1 C s Vector 114 Occ=0.000000D+00 E= 2.445961D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.227007 2 C s 72 -4.209634 3 C s 10 -3.199981 1 C s 39 3.036379 2 C s 14 -2.399550 1 C s 68 -1.673352 3 C s 46 -1.504639 2 C pz 6 1.317707 1 C s 109 1.216861 4 Cl s 45 1.094059 2 C py Vector 115 Occ=0.000000D+00 E= 2.510269D+00 MO Center= 6.6D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.852080 4 Cl s 72 3.818632 3 C s 14 2.899695 1 C s 46 2.363616 2 C pz 68 2.309639 3 C s 43 -2.124106 2 C s 10 -2.083577 1 C s 40 -2.077695 2 C px 126 -1.916016 5 H s 45 -1.718638 2 C py Vector 116 Occ=0.000000D+00 E= 2.532130D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823050 4 Cl dyy 118 -0.823049 4 Cl dzz 122 -0.720520 4 Cl dyy 124 0.720517 4 Cl dzz 114 -0.668243 4 Cl dxy 120 0.583948 4 Cl dxy 117 -0.533466 4 Cl dyz 136 0.518932 6 H s 146 -0.518937 7 H s 115 -0.485899 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590684D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.090329 2 C s 14 2.851598 1 C s 44 2.818542 2 C px 93 -2.749452 4 Cl s 68 -2.487008 3 C s 72 -2.141064 3 C s 82 1.985462 3 C dxx 166 -1.810331 9 H s 119 1.492673 4 Cl dxx 58 -1.415207 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603419D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.156541 6 H s 146 -2.156545 7 H s 12 -1.224972 1 C py 138 -0.922818 6 H s 148 0.922819 7 H s 135 -0.910212 6 H s 145 0.910213 7 H s 13 -0.890709 1 C pz 16 0.893239 1 C py 153 -0.693182 7 H py Vector 119 Occ=0.000000D+00 E= 2.750533D+00 MO Center= -1.6D-01, -1.2D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.101484 4 Cl s 14 -3.109116 1 C s 43 3.103685 2 C s 126 -3.113159 5 H s 39 -1.854691 2 C s 6 1.680073 1 C s 121 1.521338 4 Cl dxz 57 1.295158 2 C dyz 92 -1.228700 4 Cl s 42 -1.206429 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808733D+00 MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.812848 6 H s 146 -1.812865 7 H s 12 -1.070282 1 C py 37 -1.010689 2 C py 25 0.799611 1 C dxy 33 0.795624 2 C py 41 0.798652 2 C py 13 -0.778219 1 C pz 38 -0.734896 2 C pz 45 -0.663466 2 C py Vector 121 Occ=0.000000D+00 E= 2.842103D+00 MO Center= -2.6D-01, 8.1D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.095178 3 C s 14 -4.838811 1 C s 156 4.566257 8 H s 43 -3.513572 2 C s 44 -2.976079 2 C px 82 -2.961547 3 C dxx 64 -2.843323 3 C s 10 2.646316 1 C s 46 2.575956 2 C pz 166 2.451789 9 H s Vector 122 Occ=0.000000D+00 E= 2.870781D+00 MO Center= 3.3D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.478810 3 C s 14 6.355438 1 C s 44 3.992128 2 C px 166 -3.038135 9 H s 156 -2.635808 8 H s 109 -2.546759 4 Cl s 68 2.422418 3 C s 43 2.362884 2 C s 39 -2.066740 2 C s 136 2.056666 6 H s Vector 123 Occ=0.000000D+00 E= 2.910696D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091890 3 C py 37 -0.902323 2 C py 62 -0.791379 3 C py 67 0.793940 3 C pz 38 -0.656099 2 C pz 33 0.582976 2 C py 63 -0.575430 3 C pz 83 -0.473497 3 C dxy 34 0.423894 2 C pz 85 -0.367904 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963042D+00 MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.763686 9 H s 40 3.662508 2 C px 69 -3.484486 3 C px 93 -3.430501 4 Cl s 10 3.006936 1 C s 156 -2.352456 8 H s 42 1.793767 2 C pz 39 -1.661049 2 C s 71 -1.499354 3 C pz 43 1.442956 2 C s Vector 125 Occ=0.000000D+00 E= 3.025664D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.335345 1 C s 43 -3.845411 2 C s 136 3.643390 6 H s 146 3.643389 7 H s 6 -3.452885 1 C s 126 3.365107 5 H s 166 3.280081 9 H s 64 -3.213205 3 C s 156 2.398589 8 H s 93 2.333964 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141397D+00 MO Center= -3.0D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.833001 1 C s 40 2.578154 2 C px 93 -2.374543 4 Cl s 14 1.854091 1 C s 68 -1.751949 3 C s 72 -1.691152 3 C s 71 -1.428992 3 C pz 136 -1.430079 6 H s 146 -1.430072 7 H s 11 1.366196 1 C px Vector 127 Occ=0.000000D+00 E= 3.145625D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.846671 6 H s 146 -1.846678 7 H s 12 -1.204907 1 C py 25 0.974180 1 C dxy 13 -0.876118 1 C pz 77 0.761990 3 C dxy 8 -0.723736 1 C py 26 0.708348 1 C dxz 19 -0.562465 1 C dxy 78 0.554057 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.172889D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.330574 2 C s 72 -3.544065 3 C s 39 -2.553667 2 C s 64 2.453667 3 C s 14 -2.189712 1 C s 68 -1.773548 3 C s 46 -1.600107 2 C pz 87 1.596311 3 C dzz 85 1.427081 3 C dyy 93 1.431132 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178955D+00 MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.852316 6 H s 146 -0.852347 7 H s 48 -0.581714 2 C dxy 79 0.558211 3 C dyy 81 -0.558214 3 C dzz 37 0.499746 2 C py 49 -0.422984 2 C dxz 38 0.363390 2 C pz 80 -0.361823 3 C dyz 135 -0.360351 6 H s Vector 130 Occ=0.000000D+00 E= 3.229480D+00 MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.927341 3 C dxy 25 0.913882 1 C dxy 19 -0.748528 1 C dxy 78 -0.674289 3 C dxz 26 0.664505 1 C dxz 136 0.627163 6 H s 146 -0.627156 7 H s 20 -0.544275 1 C dxz 83 0.510985 3 C dxy 27 0.417457 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260461D+00 MO Center= -4.0D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.274707 2 C s 68 -3.968123 3 C s 14 -3.687722 1 C s 72 -2.801666 3 C s 126 -2.372401 5 H s 82 1.972664 3 C dxx 64 1.829509 3 C s 57 1.406930 2 C dyz 6 1.370711 1 C s 46 -1.367029 2 C pz Vector 132 Occ=0.000000D+00 E= 3.278211D+00 MO Center= -4.2D-01, 5.9D-01, -8.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.779255 1 C s 68 2.723359 3 C s 10 2.517704 1 C s 43 -2.406279 2 C s 93 -2.196292 4 Cl s 44 2.146220 2 C px 42 2.035198 2 C pz 40 1.967136 2 C px 69 -1.836383 3 C px 39 -1.777651 2 C s Vector 133 Occ=0.000000D+00 E= 3.405187D+00 MO Center= -7.6D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.428770 1 C s 72 6.794505 3 C s 43 -5.873270 2 C s 40 5.433319 2 C px 14 3.064112 1 C s 109 -3.077372 4 Cl s 11 3.004212 1 C px 46 3.007817 2 C pz 68 -2.599239 3 C s 45 -2.187054 2 C py Vector 134 Occ=0.000000D+00 E= 3.466402D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.051306 1 C dxy 8 1.020429 1 C py 26 -0.764428 1 C dxz 9 0.741981 1 C pz 48 -0.662155 2 C dxy 144 0.603977 6 H pz 19 0.598928 1 C dxy 136 -0.598669 6 H s 146 0.598675 7 H s 153 0.598692 7 H py Vector 135 Occ=0.000000D+00 E= 3.504172D+00 MO Center= -1.9D-01, 5.6D-01, -7.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.491297 3 C s 44 -3.224433 2 C px 14 -2.991121 1 C s 68 -2.699326 3 C s 166 -2.590033 9 H s 69 2.088439 3 C px 64 1.990617 3 C s 65 1.907912 3 C px 6 -1.718364 1 C s 136 1.680563 6 H s Vector 136 Occ=0.000000D+00 E= 3.507091D+00 MO Center= -9.0D-01, 4.0D-01, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.867976 3 C s 10 4.685771 1 C s 43 -3.955138 2 C s 68 -3.195520 3 C s 40 2.813989 2 C px 6 -2.772473 1 C s 11 2.689935 1 C px 42 -1.976290 2 C pz 29 -1.949258 1 C dzz 46 1.884548 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564832D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.611089 2 C dxy 12 1.497525 1 C py 25 1.218100 1 C dxy 55 1.171442 2 C dxz 13 1.088865 1 C pz 136 -1.076815 6 H s 146 1.076846 7 H s 48 -0.907247 2 C dxy 26 0.885732 1 C dxz 19 -0.759595 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573307D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.320871 1 C s 72 -3.168389 3 C s 126 3.154652 5 H s 156 -3.127722 8 H s 64 2.785232 3 C s 44 2.498119 2 C px 9 2.030596 1 C pz 10 1.959914 1 C s 109 -1.961936 4 Cl s 43 1.913026 2 C s Vector 139 Occ=0.000000D+00 E= 3.615277D+00 MO Center= -1.4D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.937269 2 C s 68 -4.412595 3 C s 43 -4.207972 2 C s 72 3.039955 3 C s 42 -2.975081 2 C pz 53 2.633910 2 C dxx 6 -2.502514 1 C s 10 -2.429870 1 C s 24 -2.195816 1 C dxx 69 2.191040 3 C px Vector 140 Occ=0.000000D+00 E= 3.622319D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.174361 6 H s 146 -3.174292 7 H s 8 -2.577735 1 C py 12 -1.888080 1 C py 9 -1.874358 1 C pz 13 -1.372872 1 C pz 153 -1.345306 7 H py 27 1.326820 1 C dyy 29 -1.326857 1 C dzz 144 -1.296073 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672617D+00 MO Center= -4.3D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.788585 8 H s 64 4.543063 3 C s 43 3.289953 2 C s 72 -3.184429 3 C s 166 -2.994168 9 H s 82 2.722121 3 C dxx 87 2.553808 3 C dzz 86 -2.344947 3 C dyz 126 -2.125281 5 H s 53 -2.099332 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.690134D+00 MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.984094 2 C dxy 48 -0.763313 2 C dxy 56 0.740352 2 C dyy 58 -0.740350 2 C dzz 55 0.715552 2 C dxz 70 -0.669689 3 C py 50 -0.628107 2 C dyy 52 0.628107 2 C dzz 49 -0.555021 2 C dxz 25 0.543748 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.789250D+00 MO Center= -2.6D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.039993 2 C s 14 2.946250 1 C s 84 -2.632546 3 C dxz 156 2.540038 8 H s 72 1.989823 3 C s 83 1.914185 3 C dxy 67 1.704549 3 C pz 55 1.533368 2 C dxz 6 -1.504537 1 C s 26 1.485461 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812526D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719110 7 H pz 140 0.664687 6 H py 130 -0.588666 5 H py 154 -0.529498 7 H pz 143 -0.493496 6 H py 133 0.450452 5 H py 131 -0.428034 5 H pz 134 0.327534 5 H pz 141 -0.281551 6 H pz 41 0.197104 2 C py Vector 145 Occ=0.000000D+00 E= 3.820269D+00 MO Center= -5.0D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.834093 1 C s 44 4.938772 2 C px 72 -3.450300 3 C s 28 -2.243394 1 C dyz 68 2.082602 3 C s 6 -2.040124 1 C s 40 -2.003112 2 C px 75 -1.865654 3 C pz 158 -1.788028 8 H s 53 1.734477 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888180D+00 MO Center= -8.1D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.064292 2 C s 166 -3.790594 9 H s 72 -3.612424 3 C s 82 3.179152 3 C dxx 65 2.287782 3 C px 39 -1.841167 2 C s 55 -1.788845 2 C dxz 14 -1.716554 1 C s 40 1.572062 2 C px 172 1.395897 9 H px Vector 147 Occ=0.000000D+00 E= 3.954044D+00 MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.680057 1 C dxy 139 0.627037 6 H px 149 -0.627038 7 H px 8 -0.553185 1 C py 160 0.526419 8 H py 26 0.494485 1 C dxz 19 -0.472700 1 C dxy 136 0.459729 6 H s 146 -0.459731 7 H s 142 -0.431872 6 H px Vector 148 Occ=0.000000D+00 E= 3.976179D+00 MO Center= 7.4D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.775674 9 H py 173 -0.619107 9 H py 171 0.564012 9 H pz 160 0.463557 8 H py 174 -0.450168 9 H pz 77 -0.402666 3 C dxy 83 0.394687 3 C dxy 163 -0.382161 8 H py 70 0.372742 3 C py 161 0.337062 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009213D+00 MO Center= 2.2D-01, 9.2D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.705224 3 C dxy 83 -0.695333 3 C dxy 160 0.603529 8 H py 163 -0.548276 8 H py 78 0.512783 3 C dxz 170 -0.509488 9 H py 84 -0.505593 3 C dxz 173 0.475003 9 H py 161 0.438837 8 H pz 164 -0.398662 8 H pz Vector 150 Occ=0.000000D+00 E= 4.016910D+00 MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.566598 3 C s 14 -2.648026 1 C s 39 1.815005 2 C s 46 1.783625 2 C pz 44 -1.370108 2 C px 45 -1.296916 2 C py 109 -1.140955 4 Cl s 43 -1.110831 2 C s 53 -1.019561 2 C dxx 68 -0.918792 3 C s Vector 151 Occ=0.000000D+00 E= 4.052876D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.694592 1 C s 39 -3.151662 2 C s 68 2.357910 3 C s 156 -1.491808 8 H s 40 -1.386690 2 C px 126 -1.391894 5 H s 11 -1.356420 1 C px 7 -1.217546 1 C px 137 -1.155533 6 H s 147 -1.155533 7 H s Vector 152 Occ=0.000000D+00 E= 4.114149D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.774462 1 C py 130 0.771705 5 H py 133 -0.765273 5 H py 13 0.563132 1 C pz 131 0.561126 5 H pz 134 -0.556449 5 H pz 8 -0.515584 1 C py 27 0.498773 1 C dyy 29 -0.498773 1 C dzz 19 0.487014 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.145980D+00 MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.922836 3 C s 39 1.820652 2 C s 14 -1.154495 1 C s 28 -1.148668 1 C dyz 82 1.054320 3 C dxx 55 -1.043554 2 C dxz 71 -1.045620 3 C pz 42 -0.985796 2 C pz 13 0.927216 1 C pz 40 0.845037 2 C px Vector 154 Occ=0.000000D+00 E= 4.159709D+00 MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.776903 2 C s 68 -2.965263 3 C s 55 2.117193 2 C dxz 54 -1.539460 2 C dxy 166 1.479307 9 H s 82 -1.425891 3 C dxx 14 1.338531 1 C s 72 -1.263005 3 C s 69 1.219807 3 C px 57 -1.169583 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182788D+00 MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.420848 3 C s 64 -2.744078 3 C s 82 -2.708315 3 C dxx 39 -2.666464 2 C s 166 2.145054 9 H s 57 -2.099862 2 C dyz 14 -1.717333 1 C s 43 1.540354 2 C s 58 1.529857 2 C dzz 126 1.381828 5 H s Vector 156 Occ=0.000000D+00 E= 4.263063D+00 MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.516271 2 C s 10 3.296288 1 C s 93 -2.471726 4 Cl s 68 2.156639 3 C s 166 -1.995192 9 H s 82 1.687674 3 C dxx 11 1.548172 1 C px 42 1.488169 2 C pz 57 1.418768 2 C dyz 72 1.397000 3 C s Vector 157 Occ=0.000000D+00 E= 4.479425D+00 MO Center= -2.7D-01, 5.5D-01, -7.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.703473 2 C s 72 4.492882 3 C s 14 4.445344 1 C s 68 -3.437433 3 C s 109 -3.434551 4 Cl s 39 3.186620 2 C s 93 2.529506 4 Cl s 46 2.459695 2 C pz 156 2.058290 8 H s 10 1.795299 1 C s Vector 158 Occ=0.000000D+00 E= 4.593863D+00 MO Center= 6.1D-01, -3.4D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.097727 4 Cl s 92 6.300942 4 Cl s 14 6.072916 1 C s 109 -5.734103 4 Cl s 119 -3.983183 4 Cl dxx 122 -3.873270 4 Cl dyy 124 -3.849187 4 Cl dzz 91 -3.421385 4 Cl s 44 3.003449 2 C px 116 -2.943710 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.772536D+00 MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.477867 4 Cl s 109 -2.777018 4 Cl s 14 -2.756799 1 C s 43 2.546151 2 C s 6 -2.500921 1 C s 53 2.502119 2 C dxx 64 -2.311641 3 C s 82 -2.264686 3 C dxx 166 2.271994 9 H s 35 2.233345 2 C s Vector 160 Occ=0.000000D+00 E= 5.067496D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.190154 1 C s 44 3.344042 2 C px 109 -2.302009 4 Cl s 72 -2.220423 3 C s 73 -1.677606 3 C px 167 1.364602 9 H s 65 1.329782 3 C px 93 1.318190 4 Cl s 75 -1.216847 3 C pz 157 -1.118959 8 H s Vector 161 Occ=0.000000D+00 E= 5.071096D+00 MO Center= -1.8D+00, 1.2D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167590 1 C py 136 -0.875699 6 H s 146 0.875694 7 H s 150 0.860221 7 H py 9 0.848995 1 C pz 141 0.798486 6 H pz 19 -0.736598 1 C dxy 21 -0.599040 1 C dyy 23 0.599041 1 C dzz 20 -0.535606 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106054D+00 MO Center= -1.1D-02, 7.2D-01, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.683883 2 C s 14 -2.864677 1 C s 36 2.039645 2 C px 67 -1.979046 3 C pz 39 -1.935627 2 C s 44 -1.941954 2 C px 35 1.712391 2 C s 72 -1.627620 3 C s 38 -1.529163 2 C pz 84 1.462821 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.209658D+00 MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.711348 2 C s 14 -1.860759 1 C s 55 -1.847506 2 C dxz 57 1.534487 2 C dyz 82 1.520532 3 C dxx 126 -1.401323 5 H s 44 -1.361133 2 C px 9 -1.342271 1 C pz 54 1.343365 2 C dxy 39 -1.303055 2 C s Vector 164 Occ=0.000000D+00 E= 8.661990D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.854787 2 C s 39 -5.121023 2 C s 64 -5.085332 3 C s 35 -4.766829 2 C s 72 -3.415645 3 C s 14 -3.332425 1 C s 68 -3.023151 3 C s 47 2.376675 2 C dxx 50 2.364691 2 C dyy 52 2.355129 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.848960D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.417147 1 C s 6 6.464664 1 C s 14 3.610509 1 C s 21 -3.110455 1 C dyy 23 -3.106670 1 C dzz 18 -3.070270 1 C dxx 43 -2.874009 2 C s 29 -2.476983 1 C dzz 27 -2.436585 1 C dyy 24 -2.393057 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.970172D+00 MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.463792 2 C s 68 -6.141986 3 C s 64 -4.444164 3 C s 35 4.095123 2 C s 43 -3.273800 2 C s 72 3.059618 3 C s 10 -2.719738 1 C s 79 2.287610 3 C dyy 81 2.287869 3 C dzz 76 2.269322 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440510D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.268860 4 Cl s 92 4.878632 4 Cl s 90 -3.143868 4 Cl s 109 -3.071531 4 Cl s 113 -2.629075 4 Cl dxx 116 -2.632317 4 Cl dyy 118 -2.632855 4 Cl dzz 14 2.282714 1 C s 119 -2.085992 4 Cl dxx 122 -2.071507 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596978D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789260 4 Cl py 95 2.764647 4 Cl py 99 2.028136 4 Cl pz 96 2.010239 4 Cl pz 101 -1.972989 4 Cl py 102 -1.434606 4 Cl pz 104 1.049538 4 Cl py 105 0.763144 4 Cl pz 107 -0.509386 4 Cl py 108 -0.370386 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625974D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.006673 3 C s 97 -3.095193 4 Cl px 94 -3.076085 4 Cl px 14 -2.932148 1 C s 43 -2.587289 2 C s 44 -2.386989 2 C px 100 2.239563 4 Cl px 46 1.805665 2 C pz 45 -1.312941 2 C py 103 -1.291945 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747260D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.591198 4 Cl pz 99 2.577978 4 Cl pz 10 2.388350 1 C s 102 -2.066501 4 Cl pz 43 -1.887860 2 C s 95 -1.884121 4 Cl py 98 -1.874508 4 Cl py 105 1.688931 4 Cl pz 94 1.633888 4 Cl px 97 1.625757 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478206D+01 MO Center= 1.8D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.375321 2 C s 64 -5.359998 3 C s 39 -4.845070 2 C s 68 -4.763183 3 C s 14 -4.071790 1 C s 60 3.336342 3 C s 35 -3.193577 2 C s 72 -2.809697 3 C s 31 2.721551 2 C s 6 -2.111218 1 C s Vector 172 Occ=0.000000D+00 E= 3.551644D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.854187 1 C s 6 5.732581 1 C s 2 -4.392052 1 C s 14 3.038269 1 C s 29 -2.723393 1 C dzz 21 -2.691435 1 C dyy 23 -2.683387 1 C dzz 18 -2.644471 1 C dxx 24 -2.645321 1 C dxx 27 -2.633789 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.581014D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.667263 2 C s 68 -6.800452 3 C s 43 -5.564488 2 C s 72 4.447165 3 C s 35 4.343072 2 C s 31 -3.606044 2 C s 64 -3.118240 3 C s 60 2.821026 3 C s 53 -2.510774 2 C dxx 58 -2.493569 2 C dzz Vector 174 Occ=0.000000D+00 E= 2.213880D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979048 4 Cl s 90 -1.766020 4 Cl s 88 -1.555287 4 Cl s 93 1.186950 4 Cl s 92 1.091814 4 Cl s 91 0.777018 4 Cl s 109 -0.708920 4 Cl s 113 -0.622683 4 Cl dxx 116 -0.623259 4 Cl dyy 118 -0.623358 4 Cl dzz center of mass -------------- x = 0.11089523 y = -0.08260062 z = 0.11359944 moments of inertia (a.u.) ------------------ 314.272680838812 44.679724614074 -61.447200557070 44.679724614074 438.693793847738 144.180814202404 -61.447200557070 144.180814202404 345.241644691519 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.445393 -0.035307 -0.035307 -0.374780 1 0 1 0 0.299029 0.033189 0.033189 0.232650 1 0 0 1 -0.411250 -0.045651 -0.045651 -0.319949 2 2 0 0 -22.055016 -82.758771 -82.758771 143.462527 2 1 1 0 0.100690 10.652313 10.652313 -21.203935 2 1 0 1 -0.138476 -14.649926 -14.649926 29.161376 2 0 2 0 -24.117215 -43.549761 -43.549761 62.982308 2 0 1 1 -0.970680 39.021399 39.021399 -79.013478 2 0 0 2 -23.488057 -68.841849 -68.841849 114.195641 Line search: step= 1.00 grad=-2.8D-05 hess= 1.0D-05 energy= -577.262027 mode=downhill new step= 1.40 predicted energy= -577.262028 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "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 -1.62422887 0.21011758 -0.28897039 2 C 6.0000 -0.14159665 0.26240612 -0.36088260 3 C 6.0000 0.58747946 0.91194920 -1.25418835 4 Cl 17.0000 0.65495967 -0.65560563 0.90164303 5 H 1.0000 -2.06122729 0.79734504 -1.09657134 6 H 1.0000 -1.97773444 0.60340866 0.66604508 7 H 1.0000 -1.97773490 -0.81962901 -0.36868148 8 H 1.0000 0.09258271 1.47822751 -2.03298168 9 H 1.0000 1.66725467 0.89790026 -1.23486624 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 149.3998014551 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.3640014414 0.2244883038 -0.3087287518 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 11.4 Time prior to 1st pass: 11.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620272713 -7.27D+02 8.24D-05 8.94D-06 11.7 d= 0,ls=0.0,diis 2 -577.2620285029 -1.23D-06 1.33D-05 5.02D-07 11.9 d= 0,ls=0.0,diis 3 -577.2620284883 1.46D-08 4.49D-06 6.38D-07 12.1 Total DFT energy = -577.262028488314 One electron energy = -1088.575001960735 Coulomb energy = 407.980253836632 Exchange-Corr. energy = -46.067081819285 Nuclear repulsion energy = 149.399801455074 Numeric. integr. density = 39.999997066320 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017284D+02 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029839D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565139 2 C s 31 0.455231 2 C s 39 0.057601 2 C s 43 -0.051026 2 C s 72 0.028358 3 C s Vector 3 Occ=2.000000D+00 E=-1.023553D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565107 1 C s 2 0.455034 1 C s 10 0.052188 1 C s 6 0.029549 1 C s Vector 4 Occ=2.000000D+00 E=-1.022820D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565001 3 C s 60 0.455124 3 C s 68 0.049213 3 C s 64 0.031048 3 C s Vector 5 Occ=2.000000D+00 E=-9.537988D+00 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328081 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274476D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886260 4 Cl pz 95 -0.644420 4 Cl py 94 0.560686 4 Cl px 99 0.237965 4 Cl pz 98 -0.173030 4 Cl py 97 0.150546 4 Cl px 102 0.039060 4 Cl pz 101 -0.028402 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265526D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996028 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042994 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265018D+00 MO Center= 6.5D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096335 4 Cl px 96 -0.453717 4 Cl pz 95 0.329906 4 Cl py 97 0.294290 4 Cl px 99 -0.121793 4 Cl pz 98 0.088558 4 Cl py 100 0.047273 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.054389D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511191 4 Cl s 35 0.297558 2 C s 91 -0.286480 4 Cl s 93 0.189666 4 Cl s 90 -0.155443 4 Cl s 109 0.131442 4 Cl s 6 0.130073 1 C s 64 0.129918 3 C s 14 -0.128158 1 C s 31 -0.106051 2 C s Vector 10 Occ=2.000000D+00 E=-7.917014D-01 MO Center= -1.6D-01, 9.7D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460864 4 Cl s 91 -0.254355 4 Cl s 6 -0.237350 1 C s 64 -0.214952 3 C s 35 -0.208779 2 C s 93 0.189035 4 Cl s 90 -0.138080 4 Cl s 14 -0.135632 1 C s 109 0.121781 4 Cl s 2 0.089083 1 C s Vector 11 Occ=2.000000D+00 E=-7.325425D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331141 1 C s 64 -0.328051 3 C s 36 -0.122650 2 C px 2 -0.119428 1 C s 72 -0.119576 3 C s 60 0.115060 3 C s 10 0.100645 1 C s 68 -0.095863 3 C s 32 -0.084849 2 C px 1 -0.079570 1 C s Vector 12 Occ=2.000000D+00 E=-5.669264D-01 MO Center= 3.3D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338642 2 C s 64 -0.207232 3 C s 92 -0.200348 4 Cl s 93 -0.150549 4 Cl s 105 -0.125521 4 Cl pz 7 0.124812 1 C px 6 -0.119327 1 C s 91 0.114495 4 Cl s 156 -0.108899 8 H s 31 -0.104139 2 C s Vector 13 Occ=2.000000D+00 E=-4.966500D-01 MO Center= 7.9D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190657 3 C px 166 0.182264 9 H s 105 -0.157895 4 Cl pz 93 -0.147465 4 Cl s 61 0.138572 3 C px 92 -0.123857 4 Cl s 38 0.116729 2 C pz 104 0.114809 4 Cl py 165 0.112191 9 H s 9 0.105542 1 C pz Vector 14 Occ=2.000000D+00 E=-4.725232D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.232003 3 C s 36 0.177484 2 C px 67 0.172962 3 C pz 156 -0.164884 8 H s 7 -0.163419 1 C px 103 0.150586 4 Cl px 126 0.129027 5 H s 66 -0.125765 3 C py 32 0.122063 2 C px 63 0.121555 3 C pz Vector 15 Occ=2.000000D+00 E=-4.535391D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211281 1 C py 136 0.184300 6 H s 146 -0.184300 7 H s 9 0.153627 1 C pz 4 0.145182 1 C py 12 0.124002 1 C py 135 0.121341 6 H s 145 -0.121341 7 H s 37 0.120297 2 C py 5 0.105565 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077928D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.200419 5 H s 9 0.195575 1 C pz 65 -0.144309 3 C px 8 -0.142207 1 C py 5 0.136048 1 C pz 125 -0.128911 5 H s 166 -0.127278 9 H s 136 0.125592 6 H s 146 0.125591 7 H s 13 0.120790 1 C pz Vector 17 Occ=2.000000D+00 E=-3.896641D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.235410 4 Cl pz 104 -0.171171 4 Cl py 156 -0.159880 8 H s 7 0.157231 1 C px 36 -0.151153 2 C px 96 -0.150975 4 Cl pz 65 0.148427 3 C px 14 0.138976 1 C s 166 0.133739 9 H s 102 0.111616 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.606009D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369688 4 Cl py 105 0.268808 4 Cl pz 95 -0.222491 4 Cl py 107 0.212721 4 Cl py 96 -0.161778 4 Cl pz 101 0.162448 4 Cl py 108 0.154674 4 Cl pz 102 0.118120 4 Cl pz 37 0.114238 2 C py 8 -0.104814 1 C py Vector 19 Occ=2.000000D+00 E=-3.232829D-01 MO Center= 5.0D-01, -5.3D-01, 7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623786 3 C s 103 0.500560 4 Cl px 106 0.330739 4 Cl px 14 -0.311497 1 C s 94 -0.304139 4 Cl px 44 -0.264211 2 C px 43 -0.241095 2 C s 100 0.226536 4 Cl px 46 0.206107 2 C pz 105 -0.192324 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.699768D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262359 4 Cl py 66 -0.215672 3 C py 105 0.190767 4 Cl pz 107 0.189014 4 Cl py 70 -0.187100 3 C py 37 -0.175738 2 C py 67 -0.156820 3 C pz 95 -0.155384 4 Cl py 41 -0.145368 2 C py 62 -0.138343 3 C py Vector 21 Occ=0.000000D+00 E=-7.546940D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.688752 2 C py 74 -0.603622 3 C py 46 0.500819 2 C pz 138 -0.478247 6 H s 148 0.478250 7 H s 75 -0.438899 3 C pz 41 0.362985 2 C py 70 -0.286036 3 C py 42 0.263935 2 C pz 37 0.240898 2 C py Vector 22 Occ=0.000000D+00 E=-3.424961D-04 MO Center= -1.4D+00, 7.0D-01, -9.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.342690 1 C s 43 -4.171121 2 C s 72 1.854570 3 C s 158 -1.302883 8 H s 128 -1.195420 5 H s 44 1.123195 2 C px 138 -1.021837 6 H s 148 -1.021835 7 H s 15 0.579266 1 C px 168 -0.558860 9 H s Vector 23 Occ=0.000000D+00 E= 2.211073D-02 MO Center= -8.3D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.725382 2 C s 72 -2.543608 3 C s 158 2.398755 8 H s 109 -1.931717 4 Cl s 14 1.597451 1 C s 138 -1.564583 6 H s 148 -1.564584 7 H s 73 1.183989 3 C px 168 -1.052953 9 H s 128 0.812428 5 H s Vector 24 Occ=0.000000D+00 E= 2.554148D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.041760 1 C s 168 3.711890 9 H s 72 -3.176471 3 C s 44 3.116244 2 C px 109 -2.146631 4 Cl s 43 -2.048437 2 C s 73 -2.055747 3 C px 128 -1.549276 5 H s 46 1.076354 2 C pz 15 0.910358 1 C px Vector 25 Occ=0.000000D+00 E= 3.433721D-02 MO Center= 3.5D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.039116 1 C s 109 -7.292349 4 Cl s 44 6.344459 2 C px 43 -5.669367 2 C s 46 4.513565 2 C pz 72 4.481554 3 C s 73 -4.085096 3 C px 158 -3.593813 8 H s 45 -3.281922 2 C py 168 2.750754 9 H s Vector 26 Occ=0.000000D+00 E= 4.794529D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.468596 6 H s 148 -3.468616 7 H s 16 -1.066485 1 C py 17 -0.775444 1 C pz 45 0.310656 2 C py 46 0.225814 2 C pz 137 -0.212475 6 H s 147 0.212464 7 H s 70 -0.143381 3 C py 41 0.114261 2 C py Vector 27 Occ=0.000000D+00 E= 5.651830D-02 MO Center= -7.6D-01, 7.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.160872 2 C s 14 -5.989053 1 C s 158 -4.514036 8 H s 128 4.094786 5 H s 168 3.757130 9 H s 72 -3.078969 3 C s 15 -1.898258 1 C px 75 -1.702430 3 C pz 73 -1.541257 3 C px 17 1.414219 1 C pz Vector 28 Occ=0.000000D+00 E= 6.284525D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.103813 2 C s 72 -15.867401 3 C s 14 -10.972144 1 C s 46 -6.313387 2 C pz 109 5.890299 4 Cl s 45 4.590610 2 C py 73 4.195865 3 C px 15 -3.366591 1 C px 44 -3.132750 2 C px 128 -2.371622 5 H s Vector 29 Occ=0.000000D+00 E= 8.547551D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.854151 3 C s 46 5.678015 2 C pz 14 -4.951068 1 C s 109 -4.374707 4 Cl s 45 -4.128616 2 C py 128 -3.529057 5 H s 17 -3.297965 1 C pz 44 -2.779026 2 C px 16 2.398027 1 C py 73 -1.815857 3 C px Vector 30 Occ=0.000000D+00 E= 8.912831D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.523904 6 H s 148 -2.523920 7 H s 16 -2.038346 1 C py 17 -1.482118 1 C pz 74 -1.201553 3 C py 45 1.165635 2 C py 75 -0.873699 3 C pz 46 0.847517 2 C pz 137 0.751506 6 H s 147 -0.751514 7 H s Vector 31 Occ=0.000000D+00 E= 9.772210D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.576133 1 C py 17 1.146040 1 C pz 111 -1.009827 4 Cl py 112 -0.734271 4 Cl pz 138 -0.665616 6 H s 148 0.665621 7 H s 45 -0.528598 2 C py 137 -0.500447 6 H s 147 0.500451 7 H s 107 0.487171 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095369D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.198870 1 C s 72 -18.242202 3 C s 44 15.909315 2 C px 43 -9.417673 2 C s 15 7.594898 1 C px 158 -7.611656 8 H s 75 -6.015808 3 C pz 46 -5.436033 2 C pz 168 4.635670 9 H s 74 4.374226 3 C py Vector 33 Occ=0.000000D+00 E= 1.148883D-01 MO Center= -3.5D-01, 2.1D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.180017 2 C s 72 -27.121230 3 C s 44 8.695925 2 C px 75 -5.859710 3 C pz 128 5.021525 5 H s 46 -4.547249 2 C pz 109 -4.542241 4 Cl s 73 4.350258 3 C px 74 4.260734 3 C py 45 3.306419 2 C py Vector 34 Occ=0.000000D+00 E= 1.294397D-01 MO Center= -1.7D+00, 1.8D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.171764 1 C s 44 5.565166 2 C px 109 -4.081230 4 Cl s 138 -3.720639 6 H s 148 -3.720719 7 H s 168 -2.240400 9 H s 75 -2.168172 3 C pz 128 -1.784231 5 H s 46 1.632178 2 C pz 74 1.576538 3 C py Vector 35 Occ=0.000000D+00 E= 1.348082D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.806308 6 H s 148 -4.806293 7 H s 16 -3.998638 1 C py 17 -2.907448 1 C pz 45 1.472013 2 C py 111 -1.435139 4 Cl py 137 1.227586 6 H s 147 -1.227594 7 H s 46 1.070202 2 C pz 112 -1.043545 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395389D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.357612 1 C s 72 -13.093002 3 C s 15 5.056347 1 C px 44 3.875851 2 C px 73 2.977670 3 C px 75 -2.617905 3 C pz 46 -2.036587 2 C pz 74 1.903549 3 C py 43 -1.599810 2 C s 68 1.595586 3 C s Vector 37 Occ=0.000000D+00 E= 1.511610D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.403917 3 C s 44 -11.432896 2 C px 14 -11.296723 1 C s 43 -10.852726 2 C s 109 9.852183 4 Cl s 168 -7.390707 9 H s 73 6.001002 3 C px 75 5.565364 3 C pz 46 -4.724749 2 C pz 74 -4.046704 3 C py Vector 38 Occ=0.000000D+00 E= 1.551974D-01 MO Center= 1.5D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.089237 8 H s 44 -5.248105 2 C px 72 -4.860037 3 C s 75 4.656817 3 C pz 43 4.162779 2 C s 74 -3.386064 3 C py 14 -3.118746 1 C s 46 -3.126022 2 C pz 15 -2.377663 1 C px 45 2.272967 2 C py Vector 39 Occ=0.000000D+00 E= 1.584308D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.758074 2 C py 46 3.460134 2 C pz 74 -2.067763 3 C py 75 -1.503540 3 C pz 111 -1.482773 4 Cl py 16 -1.253249 1 C py 112 -1.078030 4 Cl pz 138 -1.004204 6 H s 148 1.004282 7 H s 17 -0.911492 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591421D-01 MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.407771 3 C px 43 8.375745 2 C s 14 -8.262594 1 C s 44 -7.743415 2 C px 109 7.233528 4 Cl s 168 -7.216133 9 H s 72 -7.100243 3 C s 46 -6.229234 2 C pz 128 5.994435 5 H s 45 4.529723 2 C py Vector 41 Occ=0.000000D+00 E= 1.680282D-01 MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.821753 2 C s 72 -19.972384 3 C s 128 9.314529 5 H s 158 -9.177300 8 H s 44 8.247348 2 C px 75 -7.426370 3 C pz 46 -6.660687 2 C pz 17 5.657742 1 C pz 74 5.399869 3 C py 45 4.843157 2 C py Vector 42 Occ=0.000000D+00 E= 1.866695D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.374712 3 C s 43 -24.876114 2 C s 46 7.707878 2 C pz 44 -7.117961 2 C px 45 -5.604557 2 C py 75 4.095591 3 C pz 128 -3.478612 5 H s 74 -2.978003 3 C py 168 -2.393319 9 H s 157 -2.249806 8 H s Vector 43 Occ=0.000000D+00 E= 1.911609D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.028087 6 H s 148 -4.028072 7 H s 16 -2.260162 1 C py 45 2.101160 2 C py 137 -2.036150 6 H s 147 2.036158 7 H s 17 -1.643310 1 C pz 46 1.527155 2 C pz 12 1.477902 1 C py 13 1.074633 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027058D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -61.081478 2 C s 14 56.712014 1 C s 72 30.765234 3 C s 44 24.905603 2 C px 109 -22.318111 4 Cl s 46 16.847745 2 C pz 15 13.055977 1 C px 45 -12.250334 2 C py 73 -11.455802 3 C px 158 -5.431109 8 H s Vector 45 Occ=0.000000D+00 E= 2.227803D-01 MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 99.229440 3 C s 14 -68.416329 1 C s 44 -45.552763 2 C px 46 28.959631 2 C pz 43 -28.542509 2 C s 45 -21.057194 2 C py 75 17.429146 3 C pz 15 -16.849653 1 C px 74 -12.673134 3 C py 73 -10.072633 3 C px Vector 46 Occ=0.000000D+00 E= 2.370597D-01 MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.483412 3 C s 43 -45.184776 2 C s 44 -32.321768 2 C px 14 -27.945242 1 C s 75 13.859502 3 C pz 109 13.623414 4 Cl s 46 10.141061 2 C pz 74 -10.077555 3 C py 15 -8.021891 1 C px 45 -7.373801 2 C py Vector 47 Occ=0.000000D+00 E= 2.457397D-01 MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.162664 2 C s 109 -20.282654 4 Cl s 72 -10.532830 3 C s 44 5.567731 2 C px 112 4.648000 4 Cl pz 73 4.177000 3 C px 158 3.950967 8 H s 93 3.729988 4 Cl s 46 3.575579 2 C pz 168 -3.414848 9 H s Vector 48 Occ=0.000000D+00 E= 2.986672D-01 MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.121134 1 C s 109 -11.416795 4 Cl s 10 5.972531 1 C s 46 5.897443 2 C pz 72 5.343703 3 C s 137 -5.318110 6 H s 147 -5.318117 7 H s 39 -4.298745 2 C s 45 -4.288178 2 C py 127 -3.598707 5 H s Vector 49 Occ=0.000000D+00 E= 3.401509D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.907065 1 C s 44 12.934831 2 C px 109 -9.006329 4 Cl s 43 -8.868646 2 C s 73 -8.595870 3 C px 46 5.673312 2 C pz 10 5.171898 1 C s 168 4.431801 9 H s 45 -4.125197 2 C py 40 4.075902 2 C px Vector 50 Occ=0.000000D+00 E= 3.568918D-01 MO Center= 2.2D-01, 7.1D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.311446 1 C s 44 24.209960 2 C px 109 -12.432031 4 Cl s 72 -10.381067 3 C s 39 -9.173908 2 C s 73 -9.190996 3 C px 75 -9.082262 3 C pz 158 -8.984109 8 H s 68 6.843949 3 C s 74 6.603919 3 C py Vector 51 Occ=0.000000D+00 E= 4.126882D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.699396 1 C py 137 -1.550622 6 H s 147 1.550574 7 H s 17 1.235638 1 C pz 138 -1.151667 6 H s 148 1.151654 7 H s 136 0.693358 6 H s 146 -0.693356 7 H s 45 -0.596207 2 C py 120 0.500204 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155237D-01 MO Center= 1.0D-01, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.749702 3 C s 14 -24.110137 1 C s 44 -17.512466 2 C px 43 -9.844492 2 C s 68 9.735048 3 C s 46 9.454504 2 C pz 45 -6.874570 2 C py 10 -5.594992 1 C s 75 3.998474 3 C pz 15 -3.503185 1 C px Vector 53 Occ=0.000000D+00 E= 4.191091D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.160362 3 C s 43 -6.605920 2 C s 44 -5.272951 2 C px 158 4.505595 8 H s 73 4.466135 3 C px 168 -4.396164 9 H s 93 -4.179389 4 Cl s 75 4.115001 3 C pz 10 3.483709 1 C s 46 3.484201 2 C pz Vector 54 Occ=0.000000D+00 E= 4.312172D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.777956 2 C s 72 -22.679688 3 C s 14 -14.302235 1 C s 46 -8.034085 2 C pz 39 -5.958345 2 C s 45 5.841771 2 C py 73 5.723650 3 C px 109 5.652744 4 Cl s 44 -2.555595 2 C px 35 2.458663 2 C s Vector 55 Occ=0.000000D+00 E= 4.480905D-01 MO Center= -9.9D-01, 3.9D-02, -5.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.098706 1 C py 17 1.525960 1 C pz 138 -1.449835 6 H s 148 1.449873 7 H s 137 -1.344978 6 H s 147 1.344982 7 H s 45 -1.121386 2 C py 46 -0.815385 2 C pz 136 0.689185 6 H s 146 -0.689199 7 H s Vector 56 Occ=0.000000D+00 E= 4.512600D-01 MO Center= 2.6D-01, -3.9D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.033762 4 Cl py 111 -0.953070 4 Cl py 108 0.751651 4 Cl pz 112 -0.692969 4 Cl pz 45 0.601293 2 C py 136 0.513842 6 H s 146 -0.513830 7 H s 120 0.499342 4 Cl dxy 46 0.437379 2 C pz 12 -0.414017 1 C py Vector 57 Occ=0.000000D+00 E= 4.515497D-01 MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.763302 2 C s 14 14.379290 1 C s 10 9.824379 1 C s 44 5.581692 2 C px 46 4.184991 2 C pz 109 -3.969593 4 Cl s 72 3.422789 3 C s 45 -3.043017 2 C py 6 -2.979701 1 C s 128 -2.894538 5 H s Vector 58 Occ=0.000000D+00 E= 4.771439D-01 MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.781041 1 C s 43 -11.668953 2 C s 44 10.938019 2 C px 39 8.448394 2 C s 72 -6.697794 3 C s 10 -6.396791 1 C s 109 -5.876396 4 Cl s 15 4.666271 1 C px 35 -2.790878 2 C s 6 2.210947 1 C s Vector 59 Occ=0.000000D+00 E= 4.843287D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.354792 4 Cl py 108 0.985132 4 Cl pz 137 0.830268 6 H s 147 -0.830259 7 H s 111 -0.785924 4 Cl py 104 -0.646327 4 Cl py 112 -0.571456 4 Cl pz 105 -0.469964 4 Cl pz 70 0.407454 3 C py 12 -0.396026 1 C py Vector 60 Occ=0.000000D+00 E= 4.898485D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.288141 2 C s 72 -12.466906 3 C s 14 -6.845797 1 C s 109 -5.720641 4 Cl s 168 4.968317 9 H s 73 -3.831948 3 C px 44 3.293492 2 C px 39 2.886882 2 C s 75 -2.633791 3 C pz 167 2.505003 9 H s Vector 61 Occ=0.000000D+00 E= 5.116351D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.611120 1 C s 43 -7.718845 2 C s 44 7.069611 2 C px 15 3.484595 1 C px 10 3.193228 1 C s 158 -3.123292 8 H s 68 -3.074787 3 C s 128 2.782829 5 H s 109 -2.727038 4 Cl s 167 -1.886842 9 H s Vector 62 Occ=0.000000D+00 E= 5.364291D-01 MO Center= -5.4D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.062099 3 C s 43 25.430169 2 C s 14 -10.213509 1 C s 109 10.024333 4 Cl s 46 -9.946656 2 C pz 39 -8.795095 2 C s 45 7.232456 2 C py 73 5.063135 3 C px 128 3.959076 5 H s 68 3.938692 3 C s Vector 63 Occ=0.000000D+00 E= 5.463389D-01 MO Center= 4.0D-01, 9.4D-01, -1.3D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.579433 2 C s 14 -15.367234 1 C s 68 -10.931687 3 C s 44 -6.327398 2 C px 10 -5.976241 1 C s 72 -4.586206 3 C s 15 -3.940241 1 C px 64 3.872304 3 C s 73 3.774690 3 C px 46 -3.333443 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464794D-01 MO Center= -1.2D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.832558 2 C py 16 -0.785176 1 C py 138 0.782395 6 H s 148 -0.782605 7 H s 12 0.764257 1 C py 111 -0.607450 4 Cl py 46 0.604179 2 C pz 70 -0.593844 3 C py 17 -0.570593 1 C pz 13 0.555854 1 C pz Vector 65 Occ=0.000000D+00 E= 5.604143D-01 MO Center= -1.3D+00, 1.5D-01, -2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.980608 6 H s 148 -2.980663 7 H s 12 2.778651 1 C py 137 -2.224242 6 H s 147 2.224333 7 H s 13 2.020423 1 C pz 16 -1.581141 1 C py 17 -1.149740 1 C pz 136 -0.921379 6 H s 146 0.921397 7 H s Vector 66 Occ=0.000000D+00 E= 5.711156D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.530562 1 C s 39 8.090835 2 C s 44 7.646935 2 C px 68 -6.664710 3 C s 10 6.313376 1 C s 43 -5.555234 2 C s 15 4.338522 1 C px 109 -3.623195 4 Cl s 11 -2.928783 1 C px 72 -2.920279 3 C s Vector 67 Occ=0.000000D+00 E= 5.832891D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.266818 3 C s 43 -25.611308 2 C s 46 9.431225 2 C pz 10 9.157146 1 C s 45 -6.857658 2 C py 14 6.138830 1 C s 109 -5.694633 4 Cl s 127 -4.800413 5 H s 73 -3.963568 3 C px 75 3.252827 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935497D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.319944 3 C py 138 -1.097522 6 H s 148 1.097518 7 H s 71 0.959744 3 C pz 74 -0.903301 3 C py 16 0.728673 1 C py 41 -0.730544 2 C py 75 -0.656827 3 C pz 45 0.595728 2 C py 17 0.529857 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285529D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.548804 1 C py 137 -1.323092 6 H s 147 1.322987 7 H s 45 -1.153643 2 C py 13 1.126186 1 C pz 46 -0.838767 2 C pz 138 0.809721 6 H s 148 -0.809752 7 H s 41 0.654361 2 C py 136 -0.629103 6 H s Vector 70 Occ=0.000000D+00 E= 6.329715D-01 MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.094142 4 Cl s 93 -7.285111 4 Cl s 10 6.460572 1 C s 44 -5.400197 2 C px 39 -4.801825 2 C s 46 -3.867687 2 C pz 72 -3.536642 3 C s 137 -2.921056 6 H s 147 -2.921083 7 H s 45 2.812289 2 C py Vector 71 Occ=0.000000D+00 E= 6.520719D-01 MO Center= -5.4D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.147731 4 Cl s 10 -12.382634 1 C s 39 12.444141 2 C s 14 -10.624690 1 C s 93 -9.361793 4 Cl s 43 -7.038743 2 C s 46 -7.000304 2 C pz 45 5.090067 2 C py 137 3.738126 6 H s 147 3.738165 7 H s Vector 72 Occ=0.000000D+00 E= 6.794711D-01 MO Center= 5.1D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.139083 1 C s 44 20.952353 2 C px 109 -15.678381 4 Cl s 43 -14.451929 2 C s 73 -12.551591 3 C px 46 9.374460 2 C pz 10 9.064059 1 C s 45 -6.816497 2 C py 167 6.512679 9 H s 158 -6.449488 8 H s Vector 73 Occ=0.000000D+00 E= 6.798595D-01 MO Center= 5.5D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.785087 2 C py 41 1.733952 2 C py 12 -1.559770 1 C py 46 -1.298524 2 C pz 42 1.260749 2 C pz 13 -1.134082 1 C pz 16 1.005066 1 C py 17 0.730892 1 C pz 138 -0.713750 6 H s 148 0.713786 7 H s Vector 74 Occ=0.000000D+00 E= 7.206016D-01 MO Center= -4.0D-01, 4.3D-01, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.487227 1 C s 72 -19.854011 3 C s 44 16.800364 2 C px 68 10.177697 3 C s 109 -8.132308 4 Cl s 15 6.836969 1 C px 10 -6.405361 1 C s 39 -5.563844 2 C s 75 -5.534949 3 C pz 40 -4.791369 2 C px Vector 75 Occ=0.000000D+00 E= 7.383853D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.286278 2 C s 72 -19.364762 3 C s 39 -17.320194 2 C s 68 12.866465 3 C s 14 -5.652726 1 C s 75 -4.570162 3 C pz 71 4.488365 3 C pz 46 -4.455482 2 C pz 10 4.380776 1 C s 42 4.334421 2 C pz Vector 76 Occ=0.000000D+00 E= 7.773389D-01 MO Center= -4.2D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.586295 3 C s 43 -10.719069 2 C s 39 8.830417 2 C s 44 -6.967022 2 C px 10 -6.120420 1 C s 68 -4.453552 3 C s 69 3.462689 3 C px 109 2.915494 4 Cl s 14 -2.560852 1 C s 75 2.340241 3 C pz Vector 77 Occ=0.000000D+00 E= 8.128895D-01 MO Center= -2.2D-01, -1.5D-02, 2.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.917646 1 C s 72 -15.863875 3 C s 44 10.971388 2 C px 10 -7.065787 1 C s 68 4.726630 3 C s 15 4.559706 1 C px 46 -3.913722 2 C pz 40 -3.890531 2 C px 75 -3.549658 3 C pz 42 3.375557 2 C pz Vector 78 Occ=0.000000D+00 E= 8.518931D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752006 2 C py 154 0.709620 7 H pz 143 0.633295 6 H py 42 0.546809 2 C pz 45 -0.464943 2 C py 83 0.445336 3 C dxy 133 -0.411645 5 H py 70 -0.378797 3 C py 144 -0.347628 6 H pz 46 -0.338085 2 C pz Vector 79 Occ=0.000000D+00 E= 8.996237D-01 MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.828660 1 C s 40 -5.288345 2 C px 68 4.693064 3 C s 72 -4.560411 3 C s 69 3.528811 3 C px 93 -3.021047 4 Cl s 44 2.911308 2 C px 71 2.846505 3 C pz 166 -2.212184 9 H s 70 -2.069754 3 C py Vector 80 Occ=0.000000D+00 E= 9.138424D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.553974 4 Cl py 25 0.546100 1 C dxy 83 -0.546142 3 C dxy 133 -0.526141 5 H py 136 0.519531 6 H s 146 -0.519535 7 H s 41 -0.513963 2 C py 137 -0.515175 6 H s 147 0.515177 7 H s 173 0.418969 9 H py Vector 81 Occ=0.000000D+00 E= 9.357809D-01 MO Center= 1.5D-01, 5.4D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.680997 3 C s 10 10.500625 1 C s 43 -8.598029 2 C s 40 7.965913 2 C px 46 5.013440 2 C pz 44 -4.790015 2 C px 68 -4.451876 3 C s 45 -3.645390 2 C py 11 3.505108 1 C px 14 -3.355099 1 C s Vector 82 Occ=0.000000D+00 E= 9.416753D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.719184 2 C py 70 -1.295128 3 C py 42 1.250054 2 C pz 71 -0.941697 3 C pz 12 -0.793752 1 C py 13 -0.577154 1 C pz 173 0.529132 9 H py 45 -0.503039 2 C py 85 0.459613 3 C dyy 87 -0.459611 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.551980D-01 MO Center= 1.7D-01, -9.7D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.957542 4 Cl s 10 -8.442737 1 C s 14 -6.249801 1 C s 42 -5.947622 2 C pz 40 -4.940856 2 C px 68 -4.675610 3 C s 43 4.637932 2 C s 41 4.324645 2 C py 92 -4.016611 4 Cl s 69 3.723291 3 C px Vector 84 Occ=0.000000D+00 E= 1.011081D+00 MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927389 8 H py 70 0.912445 3 C py 136 -0.817765 6 H s 146 0.817766 7 H s 12 0.778067 1 C py 164 -0.674321 8 H pz 71 0.663443 3 C pz 173 -0.617959 9 H py 13 0.565754 1 C pz 27 -0.543596 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027464D+00 MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.417496 3 C s 39 -8.334027 2 C s 68 4.796823 3 C s 42 3.529495 2 C pz 43 -3.287082 2 C s 46 3.074184 2 C pz 10 2.682886 1 C s 41 -2.566381 2 C py 109 -2.488429 4 Cl s 69 -2.341940 3 C px Vector 86 Occ=0.000000D+00 E= 1.093969D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.802755 1 C s 72 -6.979654 3 C s 39 -6.580668 2 C s 14 5.731430 1 C s 44 3.535414 2 C px 43 3.176870 2 C s 40 3.015742 2 C px 126 2.274308 5 H s 35 2.107565 2 C s 6 -2.060098 1 C s Vector 87 Occ=0.000000D+00 E= 1.107895D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.248473 1 C py 136 -1.945353 6 H s 146 1.945369 7 H s 13 1.634867 1 C pz 16 -1.212699 1 C py 41 -1.091256 2 C py 83 -1.011985 3 C dxy 138 1.005538 6 H s 148 -1.005548 7 H s 17 -0.881743 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118534D+00 MO Center= -9.5D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.190295 3 C s 43 -11.673721 2 C s 39 5.543744 2 C s 46 5.491057 2 C pz 44 -4.340403 2 C px 45 -3.992660 2 C py 68 3.513868 3 C s 10 -3.157378 1 C s 42 -2.987587 2 C pz 13 2.943933 1 C pz Vector 89 Occ=0.000000D+00 E= 1.163778D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.240647 1 C py 13 1.629234 1 C pz 25 1.219872 1 C dxy 83 1.154614 3 C dxy 137 -0.941631 6 H s 147 0.941641 7 H s 26 0.887017 1 C dxz 41 -0.865093 2 C py 84 0.839543 3 C dxz 54 0.817593 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180426D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.325672 1 C s 43 -12.820567 2 C s 10 7.617277 1 C s 44 7.348913 2 C px 109 -3.846270 4 Cl s 72 3.431929 3 C s 11 2.794523 1 C px 15 2.755115 1 C px 39 -2.410476 2 C s 35 -2.374782 2 C s Vector 91 Occ=0.000000D+00 E= 1.223138D+00 MO Center= -7.7D-01, 4.0D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.675354 3 C s 39 -4.698495 2 C s 109 -4.111635 4 Cl s 72 3.714565 3 C s 46 3.581713 2 C pz 64 -3.232723 3 C s 43 -2.821340 2 C s 82 -2.660839 3 C dxx 45 -2.604348 2 C py 14 2.570779 1 C s Vector 92 Occ=0.000000D+00 E= 1.239647D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.521012 1 C py 54 1.323164 2 C dxy 13 1.105962 1 C pz 25 -1.003858 1 C dxy 55 0.962101 2 C dxz 85 0.963170 3 C dyy 87 -0.963162 3 C dzz 136 -0.851966 6 H s 146 0.851979 7 H s 56 0.745594 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257453D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.770555 1 C s 43 -6.383584 2 C s 93 -4.608427 4 Cl s 44 2.779991 2 C px 39 2.546028 2 C s 42 2.528731 2 C pz 11 2.397933 1 C px 72 2.355019 3 C s 35 -2.270398 2 C s 40 -1.974474 2 C px Vector 94 Occ=0.000000D+00 E= 1.273646D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.653802 3 C s 69 -4.338220 3 C px 39 -3.696909 2 C s 64 -3.499971 3 C s 10 -3.368614 1 C s 42 3.304164 2 C pz 93 -2.833275 4 Cl s 44 2.462136 2 C px 85 -2.458830 3 C dyy 41 -2.402534 2 C py Vector 95 Occ=0.000000D+00 E= 1.314516D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.781278 3 C s 43 -11.163016 2 C s 10 10.205767 1 C s 40 7.328973 2 C px 14 6.324378 1 C s 68 -6.130675 3 C s 109 -5.746195 4 Cl s 46 5.701925 2 C pz 73 -5.095154 3 C px 11 4.211321 1 C px Vector 96 Occ=0.000000D+00 E= 1.365433D+00 MO Center= -5.2D-01, 3.1D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.716471 3 C dxy 12 1.628566 1 C py 137 -1.373912 6 H s 147 1.373903 7 H s 84 -1.248079 3 C dxz 13 1.184169 1 C pz 54 1.023402 2 C dxy 56 -0.908019 2 C dyy 58 0.908050 2 C dzz 144 0.874079 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393655D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.849318 2 C s 43 -17.592519 2 C s 72 13.047919 3 C s 68 -5.915904 3 C s 35 -3.718275 2 C s 56 -3.459806 2 C dyy 58 -3.170881 2 C dzz 11 -2.691331 1 C px 46 2.687878 2 C pz 24 -2.610126 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425080D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.869390 3 C s 43 -7.219823 2 C s 44 -6.029657 2 C px 14 -5.260304 1 C s 39 4.514444 2 C s 109 3.524236 4 Cl s 42 -3.310689 2 C pz 126 -3.144113 5 H s 69 2.889416 3 C px 75 2.809276 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443364D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.097650 2 C s 39 -12.152096 2 C s 14 -9.666601 1 C s 68 7.844521 3 C s 72 -7.612539 3 C s 44 -3.944503 2 C px 71 3.792327 3 C pz 157 3.446972 8 H s 73 3.354224 3 C px 40 -2.881788 2 C px Vector 100 Occ=0.000000D+00 E= 1.446580D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.872399 6 H s 146 -2.872321 7 H s 27 2.155539 1 C dyy 29 -2.155533 1 C dzz 12 -2.049825 1 C py 13 -1.490530 1 C pz 28 -1.397263 1 C dyz 138 -1.402717 6 H s 148 1.402672 7 H s 8 -1.209353 1 C py Vector 101 Occ=0.000000D+00 E= 1.468441D+00 MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.949132 1 C s 14 11.224815 1 C s 44 8.115464 2 C px 6 -5.875514 1 C s 68 5.040339 3 C s 27 -4.658737 1 C dyy 43 -4.639947 2 C s 24 -4.462207 1 C dxx 29 -4.452364 1 C dzz 109 -4.359306 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.483913D+00 MO Center= -6.1D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.348822 1 C s 68 -6.709303 3 C s 44 6.479928 2 C px 43 -3.901030 2 C s 109 -3.885007 4 Cl s 73 -3.523728 3 C px 158 -3.533288 8 H s 87 2.930110 3 C dzz 126 -2.846695 5 H s 167 2.754498 9 H s Vector 103 Occ=0.000000D+00 E= 1.507529D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.587729 1 C dxy 26 2.608750 1 C dxz 136 2.459994 6 H s 146 -2.460015 7 H s 54 2.117112 2 C dxy 153 -1.699158 7 H py 144 -1.672033 6 H pz 12 -1.617387 1 C py 55 1.539427 2 C dxz 137 1.507583 6 H s Vector 104 Occ=0.000000D+00 E= 1.512689D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.171262 3 C s 39 -9.771916 2 C s 14 5.905871 1 C s 72 -5.564588 3 C s 44 3.794681 2 C px 10 3.476795 1 C s 157 -2.447286 8 H s 86 -2.156262 3 C dyz 75 -2.032592 3 C pz 156 -2.030693 8 H s Vector 105 Occ=0.000000D+00 E= 1.568281D+00 MO Center= -4.2D-01, 5.7D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.577967 3 C s 10 6.675120 1 C s 44 -5.914707 2 C px 14 -4.059321 1 C s 43 -3.830846 2 C s 166 -3.630706 9 H s 69 2.701146 3 C px 156 2.647542 8 H s 167 -2.640370 9 H s 82 2.380096 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.605865D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.517022 1 C s 6 5.304198 1 C s 43 -4.903936 2 C s 136 -3.503062 6 H s 146 -3.503058 7 H s 27 3.231993 1 C dyy 29 3.168398 1 C dzz 137 -3.065093 6 H s 147 -3.065090 7 H s 39 2.993054 2 C s Vector 107 Occ=0.000000D+00 E= 1.698394D+00 MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.293090 1 C s 10 -6.557914 1 C s 44 5.050284 2 C px 43 -4.877425 2 C s 6 3.974471 1 C s 39 3.931039 2 C s 126 -3.826005 5 H s 93 3.398468 4 Cl s 55 3.291534 2 C dxz 109 -3.276425 4 Cl s Vector 108 Occ=0.000000D+00 E= 1.815767D+00 MO Center= 6.9D-01, -4.1D-01, 5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.275088 4 Cl s 109 -12.479417 4 Cl s 14 12.308980 1 C s 44 6.505812 2 C px 43 -6.194007 2 C s 46 5.513586 2 C pz 72 5.197590 3 C s 119 -4.749228 4 Cl dxx 124 -4.626838 4 Cl dzz 122 -4.527568 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853892D+00 MO Center= -2.1D-01, 2.3D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.201871 4 Cl s 82 5.183469 3 C dxx 166 -5.030313 9 H s 55 -4.308954 2 C dxz 10 -3.981270 1 C s 54 3.133141 2 C dxy 57 2.898402 2 C dyz 26 -2.244777 1 C dxz 58 -2.155616 2 C dzz 86 1.973280 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984142D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.478037 3 C s 93 -6.387361 4 Cl s 156 -6.196535 8 H s 43 -5.700124 2 C s 53 -5.524369 2 C dxx 6 4.955967 1 C s 82 4.870368 3 C dxx 109 4.839932 4 Cl s 87 4.095531 3 C dzz 166 -4.013866 9 H s Vector 111 Occ=0.000000D+00 E= 2.312826D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707123 4 Cl py 101 1.560571 4 Cl py 105 -1.241289 4 Cl pz 102 1.134727 4 Cl pz 107 1.013292 4 Cl py 108 0.736789 4 Cl pz 95 -0.609786 4 Cl py 111 -0.526798 4 Cl py 136 0.521141 6 H s 146 -0.521140 7 H s Vector 112 Occ=0.000000D+00 E= 2.402559D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381867 4 Cl dxy 115 1.004788 4 Cl dxz 120 -0.895583 4 Cl dxy 121 -0.651199 4 Cl dxz 116 0.378493 4 Cl dyy 118 -0.378493 4 Cl dzz 25 0.316974 1 C dxy 54 0.276373 2 C dxy 122 -0.255378 4 Cl dyy 124 0.255377 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.413938D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.196676 3 C s 14 -7.962846 1 C s 44 -5.683515 2 C px 43 -4.235625 2 C s 46 3.529734 2 C pz 45 -2.566550 2 C py 75 2.291729 3 C pz 15 -2.245316 1 C px 103 -2.076903 4 Cl px 10 1.768264 1 C s Vector 114 Occ=0.000000D+00 E= 2.445818D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.216411 2 C s 72 -4.213671 3 C s 10 -3.197458 1 C s 39 3.031582 2 C s 14 -2.391796 1 C s 68 -1.672366 3 C s 46 -1.509688 2 C pz 6 1.317225 1 C s 109 1.224527 4 Cl s 45 1.097731 2 C py Vector 115 Occ=0.000000D+00 E= 2.510524D+00 MO Center= 6.5D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.853001 4 Cl s 72 3.766338 3 C s 14 2.929479 1 C s 46 2.350390 2 C pz 68 2.311351 3 C s 10 -2.093730 1 C s 43 -2.094407 2 C s 40 -2.077926 2 C px 126 -1.913704 5 H s 45 -1.709021 2 C py Vector 116 Occ=0.000000D+00 E= 2.532170D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823095 4 Cl dyy 118 -0.823094 4 Cl dzz 122 -0.721044 4 Cl dyy 124 0.721040 4 Cl dzz 114 -0.667882 4 Cl dxy 120 0.584061 4 Cl dxy 117 -0.533496 4 Cl dyz 136 0.520463 6 H s 146 -0.520467 7 H s 115 -0.485637 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590706D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.093086 2 C s 14 2.837368 1 C s 44 2.803260 2 C px 93 -2.750690 4 Cl s 68 -2.491524 3 C s 72 -2.098271 3 C s 82 1.981160 3 C dxx 166 -1.808344 9 H s 119 1.493863 4 Cl dxx 58 -1.415385 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603201D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.156873 6 H s 146 -2.156875 7 H s 12 -1.223126 1 C py 138 -0.922521 6 H s 148 0.922521 7 H s 135 -0.910370 6 H s 145 0.910370 7 H s 13 -0.889366 1 C pz 16 0.893049 1 C py 153 -0.693252 7 H py Vector 119 Occ=0.000000D+00 E= 2.750817D+00 MO Center= -1.7D-01, -1.2D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.089762 4 Cl s 14 -3.122913 1 C s 126 -3.125522 5 H s 43 3.088435 2 C s 39 -1.855875 2 C s 6 1.682202 1 C s 121 1.519680 4 Cl dxz 57 1.291030 2 C dyz 92 -1.225289 4 Cl s 42 -1.203206 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808565D+00 MO Center= -3.7D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.811184 6 H s 146 -1.811191 7 H s 12 -1.069228 1 C py 37 -1.009774 2 C py 25 0.798073 1 C dxy 33 0.794958 2 C py 41 0.797929 2 C py 13 -0.777455 1 C pz 38 -0.734230 2 C pz 45 -0.662799 2 C py Vector 121 Occ=0.000000D+00 E= 2.842013D+00 MO Center= -2.6D-01, 8.1D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.077361 3 C s 14 -4.849988 1 C s 156 4.570406 8 H s 43 -3.499860 2 C s 44 -2.979279 2 C px 82 -2.963294 3 C dxx 64 -2.850484 3 C s 10 2.657064 1 C s 46 2.568364 2 C pz 166 2.458632 9 H s Vector 122 Occ=0.000000D+00 E= 2.870422D+00 MO Center= 3.4D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.448957 3 C s 14 6.341460 1 C s 44 3.981852 2 C px 166 -3.038102 9 H s 156 -2.613924 8 H s 109 -2.549295 4 Cl s 68 2.419566 3 C s 43 2.355288 2 C s 39 -2.066875 2 C s 136 2.060122 6 H s Vector 123 Occ=0.000000D+00 E= 2.910516D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091520 3 C py 37 -0.903555 2 C py 62 -0.791397 3 C py 67 0.793669 3 C pz 38 -0.656995 2 C pz 33 0.584257 2 C py 63 -0.575443 3 C pz 83 -0.471633 3 C dxy 34 0.424827 2 C pz 85 -0.366934 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963176D+00 MO Center= 2.5D-01, 6.3D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.749224 9 H s 40 3.655116 2 C px 69 -3.486668 3 C px 93 -3.443497 4 Cl s 10 2.997295 1 C s 156 -2.366226 8 H s 42 1.804715 2 C pz 39 -1.654529 2 C s 71 -1.495851 3 C pz 43 1.436674 2 C s Vector 125 Occ=0.000000D+00 E= 3.025804D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.309353 1 C s 43 -3.831414 2 C s 136 3.647195 6 H s 146 3.647194 7 H s 6 -3.460512 1 C s 126 3.366727 5 H s 166 3.292523 9 H s 64 -3.227066 3 C s 156 2.412369 8 H s 93 2.342542 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141181D+00 MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.821535 1 C s 40 2.575481 2 C px 93 -2.382189 4 Cl s 14 1.826139 1 C s 68 -1.758780 3 C s 72 -1.684797 3 C s 71 -1.429756 3 C pz 136 -1.434637 6 H s 146 -1.434567 7 H s 11 1.361575 1 C px Vector 127 Occ=0.000000D+00 E= 3.145739D+00 MO Center= -5.8D-01, 5.0D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.847906 6 H s 146 -1.847953 7 H s 12 -1.205887 1 C py 25 0.973415 1 C dxy 13 -0.876820 1 C pz 77 0.764344 3 C dxy 8 -0.723390 1 C py 26 0.707791 1 C dxz 19 -0.560751 1 C dxy 78 0.555751 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173206D+00 MO Center= -7.3D-01, 3.6D-01, -4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.306330 2 C s 72 -3.537324 3 C s 39 -2.556997 2 C s 64 2.439174 3 C s 14 -2.173861 1 C s 68 -1.765916 3 C s 46 -1.598888 2 C pz 87 1.588578 3 C dzz 85 1.420539 3 C dyy 93 1.427237 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.179349D+00 MO Center= -3.4D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.851343 6 H s 146 -0.851418 7 H s 48 -0.581564 2 C dxy 79 0.558647 3 C dyy 81 -0.558651 3 C dzz 37 0.496918 2 C py 49 -0.422884 2 C dxz 38 0.361332 2 C pz 80 -0.362112 3 C dyz 135 -0.359320 6 H s Vector 130 Occ=0.000000D+00 E= 3.229750D+00 MO Center= -4.9D-01, 4.9D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.926203 3 C dxy 25 0.919167 1 C dxy 19 -0.749645 1 C dxy 78 -0.673460 3 C dxz 26 0.668347 1 C dxz 136 0.628619 6 H s 146 -0.628609 7 H s 20 -0.545086 1 C dxz 83 0.510401 3 C dxy 27 0.416212 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260374D+00 MO Center= -3.9D-01, 5.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.237428 2 C s 68 -3.938545 3 C s 14 -3.677409 1 C s 72 -2.776484 3 C s 126 -2.376048 5 H s 82 1.984113 3 C dxx 64 1.829528 3 C s 57 1.410969 2 C dyz 6 1.376510 1 C s 46 -1.357692 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277993D+00 MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.809933 1 C s 68 2.751094 3 C s 10 2.525711 1 C s 43 -2.461591 2 C s 93 -2.202561 4 Cl s 44 2.149016 2 C px 42 2.038064 2 C pz 40 1.962927 2 C px 69 -1.836519 3 C px 39 -1.758205 2 C s Vector 133 Occ=0.000000D+00 E= 3.405399D+00 MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.415500 1 C s 72 6.790957 3 C s 43 -5.844721 2 C s 40 5.420637 2 C px 109 -3.088517 4 Cl s 14 3.054772 1 C s 11 2.999233 1 C px 46 3.010730 2 C pz 68 -2.594243 3 C s 45 -2.189171 2 C py Vector 134 Occ=0.000000D+00 E= 3.466460D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.050411 1 C dxy 8 1.017337 1 C py 26 -0.763783 1 C dxz 9 0.739735 1 C pz 48 -0.664378 2 C dxy 144 0.601821 6 H pz 19 0.598793 1 C dxy 136 -0.595818 6 H s 146 0.595815 7 H s 153 0.596408 7 H py Vector 135 Occ=0.000000D+00 E= 3.504416D+00 MO Center= -1.7D-01, 5.7D-01, -7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.339253 3 C s 44 -3.219781 2 C px 14 -3.029008 1 C s 68 -2.629049 3 C s 166 -2.636747 9 H s 69 2.084233 3 C px 64 2.032176 3 C s 65 1.918996 3 C px 172 1.665272 9 H px 6 -1.645152 1 C s Vector 136 Occ=0.000000D+00 E= 3.507331D+00 MO Center= -9.1D-01, 3.9D-01, -5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.960082 3 C s 10 4.710851 1 C s 43 -3.976550 2 C s 68 -3.241756 3 C s 6 -2.812072 1 C s 40 2.810647 2 C px 11 2.717388 1 C px 42 -1.995047 2 C pz 29 -1.973463 1 C dzz 46 1.886231 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564557D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.607572 2 C dxy 12 1.499611 1 C py 25 1.212970 1 C dxy 55 1.168895 2 C dxz 13 1.090397 1 C pz 136 -1.083116 6 H s 146 1.083122 7 H s 48 -0.905052 2 C dxy 26 0.881991 1 C dxz 19 -0.758864 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573108D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.311021 1 C s 72 -3.181340 3 C s 126 3.149688 5 H s 156 -3.133864 8 H s 64 2.789826 3 C s 44 2.496916 2 C px 9 2.029252 1 C pz 10 1.964309 1 C s 109 -1.963241 4 Cl s 43 1.934756 2 C s Vector 139 Occ=0.000000D+00 E= 3.614714D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.929507 2 C s 68 -4.425115 3 C s 43 -4.190381 2 C s 72 3.010302 3 C s 42 -2.979992 2 C pz 53 2.618164 2 C dxx 6 -2.501369 1 C s 10 -2.436223 1 C s 24 -2.192384 1 C dxx 69 2.193122 3 C px Vector 140 Occ=0.000000D+00 E= 3.622184D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.174582 6 H s 146 -3.174537 7 H s 8 -2.578254 1 C py 12 -1.886010 1 C py 9 -1.874724 1 C pz 13 -1.371364 1 C pz 153 -1.345980 7 H py 27 1.323762 1 C dyy 29 -1.323788 1 C dzz 144 -1.296776 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672556D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.791720 8 H s 64 4.544732 3 C s 43 3.316615 2 C s 72 -3.190516 3 C s 166 -2.997218 9 H s 82 2.729157 3 C dxx 87 2.554990 3 C dzz 86 -2.346018 3 C dyz 126 -2.138060 5 H s 53 -2.104560 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689177D+00 MO Center= 2.2D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.986123 2 C dxy 48 -0.763652 2 C dxy 56 0.741408 2 C dyy 58 -0.741405 2 C dzz 55 0.717027 2 C dxz 70 -0.667905 3 C py 50 -0.628526 2 C dyy 52 0.628527 2 C dzz 49 -0.555267 2 C dxz 25 0.546691 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.789452D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.036785 2 C s 14 2.975709 1 C s 84 -2.642603 3 C dxz 156 2.552843 8 H s 72 1.969195 3 C s 83 1.921498 3 C dxy 67 1.709477 3 C pz 55 1.541346 2 C dxz 6 -1.521400 1 C s 26 1.486536 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812484D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719274 7 H pz 140 0.664841 6 H py 130 -0.588577 5 H py 154 -0.529666 7 H pz 143 -0.493492 6 H py 133 0.450441 5 H py 131 -0.427970 5 H pz 134 0.327527 5 H pz 141 -0.281608 6 H pz 41 0.196362 2 C py Vector 145 Occ=0.000000D+00 E= 3.820422D+00 MO Center= -5.1D-01, 5.0D-01, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.796670 1 C s 44 4.921788 2 C px 72 -3.443177 3 C s 28 -2.245415 1 C dyz 68 2.071049 3 C s 6 -2.029023 1 C s 40 -1.995773 2 C px 75 -1.860434 3 C pz 158 -1.784413 8 H s 53 1.726459 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.887864D+00 MO Center= -8.3D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.042378 2 C s 166 -3.795519 9 H s 72 -3.581402 3 C s 82 3.185392 3 C dxx 65 2.294760 3 C px 39 -1.831278 2 C s 55 -1.786678 2 C dxz 14 -1.726470 1 C s 40 1.585156 2 C px 172 1.398169 9 H px Vector 147 Occ=0.000000D+00 E= 3.954100D+00 MO Center= -1.3D+00, 3.9D-01, -5.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.681204 1 C dxy 139 0.627365 6 H px 149 -0.627364 7 H px 8 -0.553828 1 C py 160 0.525747 8 H py 26 0.495320 1 C dxz 19 -0.472841 1 C dxy 136 0.460419 6 H s 146 -0.460423 7 H s 142 -0.432049 6 H px Vector 148 Occ=0.000000D+00 E= 3.976160D+00 MO Center= 7.4D-01, 8.7D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.774342 9 H py 173 -0.617861 9 H py 171 0.563044 9 H pz 160 0.465945 8 H py 174 -0.449262 9 H pz 77 -0.400108 3 C dxy 83 0.391642 3 C dxy 163 -0.384269 8 H py 70 0.373710 3 C py 161 0.338799 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009440D+00 MO Center= 2.3D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706946 3 C dxy 83 -0.697204 3 C dxy 160 0.602580 8 H py 163 -0.547520 8 H py 78 0.514035 3 C dxz 170 -0.511784 9 H py 84 -0.506954 3 C dxz 173 0.476888 9 H py 161 0.438146 8 H pz 164 -0.398110 8 H pz Vector 150 Occ=0.000000D+00 E= 4.016884D+00 MO Center= -2.1D-01, 6.8D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.557546 3 C s 14 -2.664583 1 C s 39 1.827129 2 C s 46 1.780930 2 C pz 44 -1.369648 2 C px 45 -1.294957 2 C py 109 -1.140007 4 Cl s 43 -1.097813 2 C s 53 -1.017173 2 C dxx 68 -0.924519 3 C s Vector 151 Occ=0.000000D+00 E= 4.052929D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.679882 1 C s 39 -3.149338 2 C s 68 2.351143 3 C s 156 -1.490211 8 H s 126 -1.391696 5 H s 40 -1.382278 2 C px 11 -1.351874 1 C px 7 -1.220272 1 C px 137 -1.156423 6 H s 147 -1.156425 7 H s Vector 152 Occ=0.000000D+00 E= 4.114306D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.773211 1 C py 130 0.771652 5 H py 133 -0.765002 5 H py 13 0.562220 1 C pz 131 0.561088 5 H pz 134 -0.556254 5 H pz 8 -0.515736 1 C py 27 0.498877 1 C dyy 29 -0.498874 1 C dzz 19 0.486861 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146101D+00 MO Center= -1.6D+00, 1.0D-01, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.911696 3 C s 39 1.803309 2 C s 28 -1.152786 1 C dyz 14 -1.146446 1 C s 82 1.063992 3 C dxx 55 -1.055794 2 C dxz 71 -1.043632 3 C pz 42 -0.981532 2 C pz 13 0.922322 1 C pz 40 0.841814 2 C px Vector 154 Occ=0.000000D+00 E= 4.159630D+00 MO Center= -1.9D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.762872 2 C s 68 -2.947428 3 C s 55 2.117965 2 C dxz 54 -1.540021 2 C dxy 166 1.483279 9 H s 82 -1.434738 3 C dxx 14 1.306064 1 C s 72 -1.253957 3 C s 69 1.216895 3 C px 57 -1.180971 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182714D+00 MO Center= -6.5D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.431327 3 C s 64 -2.740679 3 C s 39 -2.689414 2 C s 82 -2.691644 3 C dxx 166 2.128258 9 H s 57 -2.091755 2 C dyz 14 -1.718891 1 C s 43 1.548804 2 C s 58 1.528629 2 C dzz 126 1.385870 5 H s Vector 156 Occ=0.000000D+00 E= 4.263412D+00 MO Center= -1.3D+00, 2.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.508860 2 C s 10 3.289871 1 C s 93 -2.468881 4 Cl s 68 2.139691 3 C s 166 -2.002855 9 H s 82 1.695620 3 C dxx 11 1.553260 1 C px 42 1.484711 2 C pz 57 1.426158 2 C dyz 72 1.394923 3 C s Vector 157 Occ=0.000000D+00 E= 4.478820D+00 MO Center= -2.7D-01, 5.5D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.698382 2 C s 72 4.495101 3 C s 14 4.460145 1 C s 109 -3.447833 4 Cl s 68 -3.423427 3 C s 39 3.180209 2 C s 93 2.533965 4 Cl s 46 2.465413 2 C pz 156 2.060788 8 H s 10 1.798754 1 C s Vector 158 Occ=0.000000D+00 E= 4.593828D+00 MO Center= 6.1D-01, -3.4D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.093718 4 Cl s 92 6.295335 4 Cl s 14 6.073017 1 C s 109 -5.741428 4 Cl s 119 -3.980657 4 Cl dxx 122 -3.870821 4 Cl dyy 124 -3.846539 4 Cl dzz 91 -3.418886 4 Cl s 44 3.005802 2 C px 116 -2.941555 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.772254D+00 MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.495974 4 Cl s 109 -2.789681 4 Cl s 14 -2.746350 1 C s 43 2.544181 2 C s 6 -2.495035 1 C s 53 2.495738 2 C dxx 64 -2.308612 3 C s 82 -2.265619 3 C dxx 166 2.273517 9 H s 35 2.227572 2 C s Vector 160 Occ=0.000000D+00 E= 5.067654D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.166004 1 C s 44 3.327914 2 C px 109 -2.301599 4 Cl s 72 -2.217898 3 C s 73 -1.671381 3 C px 167 1.363124 9 H s 65 1.334236 3 C px 93 1.323091 4 Cl s 75 -1.211680 3 C pz 157 -1.115142 8 H s Vector 161 Occ=0.000000D+00 E= 5.071103D+00 MO Center= -1.8D+00, 1.3D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.167068 1 C py 136 -0.875166 6 H s 146 0.875166 7 H s 150 0.860011 7 H py 9 0.848605 1 C pz 141 0.798334 6 H pz 19 -0.737502 1 C dxy 21 -0.598852 1 C dyy 23 0.598851 1 C dzz 20 -0.536257 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.105325D+00 MO Center= -1.2D-02, 7.2D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.678270 2 C s 14 -2.876601 1 C s 36 2.033467 2 C px 67 -1.978438 3 C pz 44 -1.955250 2 C px 39 -1.930295 2 C s 35 1.703525 2 C s 72 -1.621340 3 C s 38 -1.524947 2 C pz 84 1.458970 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.209620D+00 MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.708333 2 C s 14 -1.860855 1 C s 55 -1.843911 2 C dxz 57 1.536834 2 C dyz 82 1.516661 3 C dxx 126 -1.401881 5 H s 44 -1.360627 2 C px 9 -1.341883 1 C pz 54 1.340751 2 C dxy 39 -1.297735 2 C s Vector 164 Occ=0.000000D+00 E= 8.662215D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.844805 2 C s 39 -5.121071 2 C s 64 -5.086714 3 C s 35 -4.765996 2 C s 72 -3.413520 3 C s 14 -3.333247 1 C s 68 -3.028657 3 C s 47 2.376759 2 C dxx 50 2.364663 2 C dyy 52 2.355152 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849091D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.419949 1 C s 6 6.465857 1 C s 14 3.607872 1 C s 21 -3.111307 1 C dyy 23 -3.107519 1 C dzz 18 -3.071198 1 C dxx 43 -2.874909 2 C s 29 -2.477904 1 C dzz 27 -2.437509 1 C dyy 24 -2.394070 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969866D+00 MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455899 2 C s 68 -6.137479 3 C s 64 -4.443863 3 C s 35 4.094868 2 C s 43 -3.262793 2 C s 72 3.056014 3 C s 10 -2.715476 1 C s 79 2.287973 3 C dyy 81 2.288082 3 C dzz 76 2.269633 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440505D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.271282 4 Cl s 92 4.878201 4 Cl s 90 -3.143872 4 Cl s 109 -3.079276 4 Cl s 113 -2.629181 4 Cl dxx 116 -2.632421 4 Cl dyy 118 -2.632962 4 Cl dzz 14 2.284213 1 C s 119 -2.086508 4 Cl dxx 122 -2.072035 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596985D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789278 4 Cl py 95 2.764671 4 Cl py 99 2.028148 4 Cl pz 96 2.010257 4 Cl pz 101 -1.973044 4 Cl py 102 -1.434646 4 Cl pz 104 1.049658 4 Cl py 105 0.763231 4 Cl pz 107 -0.509343 4 Cl py 108 -0.370355 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625994D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.992240 3 C s 97 -3.095590 4 Cl px 94 -3.076491 4 Cl px 14 -2.928381 1 C s 43 -2.574498 2 C s 44 -2.382745 2 C px 100 2.239936 4 Cl px 46 1.803960 2 C pz 45 -1.311701 2 C py 103 -1.292408 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747566D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.591755 4 Cl pz 99 2.578456 4 Cl pz 10 2.391639 1 C s 102 -2.067467 4 Cl pz 43 -1.888418 2 C s 95 -1.884525 4 Cl py 98 -1.874856 4 Cl py 105 1.691615 4 Cl pz 94 1.633307 4 Cl px 97 1.625130 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478187D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.362765 2 C s 64 -5.363916 3 C s 39 -4.838177 2 C s 68 -4.772911 3 C s 14 -4.074517 1 C s 60 3.339554 3 C s 35 -3.189571 2 C s 72 -2.805552 3 C s 31 2.718592 2 C s 6 -2.107458 1 C s Vector 172 Occ=0.000000D+00 E= 3.551559D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.863794 1 C s 6 5.731041 1 C s 2 -4.393704 1 C s 14 3.031971 1 C s 29 -2.726227 1 C dzz 21 -2.692460 1 C dyy 23 -2.684412 1 C dzz 18 -2.645450 1 C dxx 24 -2.647988 1 C dxx 27 -2.636664 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580815D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.658948 2 C s 68 -6.792911 3 C s 43 -5.562327 2 C s 72 4.446359 3 C s 35 4.341330 2 C s 31 -3.607187 2 C s 64 -3.112001 3 C s 60 2.820982 3 C s 53 -2.516833 2 C dxx 58 -2.495099 2 C dzz Vector 174 Occ=0.000000D+00 E= 2.213880D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766026 4 Cl s 88 -1.555287 4 Cl s 93 1.187488 4 Cl s 92 1.091709 4 Cl s 91 0.777002 4 Cl s 109 -0.710679 4 Cl s 113 -0.622704 4 Cl dxx 116 -0.623280 4 Cl dyy 118 -0.623379 4 Cl dzz center of mass -------------- x = 0.11120528 y = -0.08283359 z = 0.11391971 moments of inertia (a.u.) ------------------ 314.291442258328 44.675165236170 -61.440902366987 44.675165236170 438.684235084626 144.191948245715 -61.440902366987 144.191948245715 345.224847393979 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.445064 -0.040531 -0.040531 -0.364001 1 0 1 0 0.297282 0.036397 0.036397 0.224488 1 0 0 1 -0.408846 -0.050059 -0.050059 -0.308729 2 2 0 0 -22.055803 -82.756603 -82.756603 143.457404 2 1 1 0 0.097897 10.651109 10.651109 -21.204322 2 1 0 1 -0.134636 -14.648262 -14.648262 29.161889 2 0 2 0 -24.118801 -43.552437 -43.552437 62.986072 2 0 1 1 -0.970952 39.025441 39.025441 -79.021834 2 0 0 2 -23.489470 -68.847149 -68.847149 114.204829 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.069348 0.397065 -0.546075 0.000317 -0.000242 0.000332 2 C -0.267579 0.495876 -0.681969 -0.001123 -0.000146 0.000201 3 C 1.110175 1.723334 -2.370072 0.000778 0.000240 -0.000330 4 Cl 1.237694 -1.238915 1.703858 0.000042 -0.000076 0.000105 5 H -3.895155 1.506764 -2.072219 -0.000029 0.000053 -0.000073 6 H -3.737376 1.140277 1.258643 0.000063 0.000054 -0.000047 7 H -3.737377 -1.548874 -0.696707 0.000063 0.000028 -0.000066 8 H 0.174956 2.793445 -3.841778 -0.000021 0.000052 -0.000072 9 H 3.150654 1.696785 -2.333559 -0.000091 0.000036 -0.000050 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.16 | ---------------------------------------- | WALL | 0.01 | 0.16 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -577.26202849 -2.0D-05 0.00083 0.00018 0.00226 0.00635 12.6 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48530 -0.00040 2 Stretch 1 5 1.08996 0.00009 3 Stretch 1 6 1.09165 -0.00004 4 Stretch 1 7 1.09165 -0.00004 5 Stretch 2 3 1.32342 0.00083 6 Stretch 2 4 1.75249 0.00013 7 Stretch 3 8 1.08264 0.00009 8 Stretch 3 9 1.08004 -0.00009 9 Bend 1 2 3 126.86074 0.00020 10 Bend 1 2 4 113.60272 -0.00012 11 Bend 2 1 5 110.20438 -0.00000 12 Bend 2 1 6 110.66598 -0.00003 13 Bend 2 1 7 110.66597 -0.00003 14 Bend 2 3 8 119.36975 -0.00001 15 Bend 2 3 9 122.16141 0.00004 16 Bend 3 2 4 119.53655 -0.00008 17 Bend 5 1 6 108.92151 0.00001 18 Bend 5 1 7 108.92153 0.00001 19 Bend 6 1 7 107.38905 0.00005 20 Bend 8 3 9 118.46884 -0.00003 21 Torsion 1 2 3 8 -0.00000 -0.00000 22 Torsion 1 2 3 9 180.00000 -0.00000 23 Torsion 3 2 1 5 -0.00009 -0.00000 24 Torsion 3 2 1 6 -120.53804 0.00001 25 Torsion 3 2 1 7 120.53789 -0.00001 26 Torsion 4 2 1 5 179.99991 -0.00000 27 Torsion 4 2 1 6 59.46195 0.00001 28 Torsion 4 2 1 7 -59.46211 -0.00001 29 Torsion 4 2 3 8 180.00000 0.00000 30 Torsion 4 2 3 9 -0.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 12.8 Time prior to 1st pass: 12.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620289504 -7.27D+02 4.44D-05 8.59D-06 13.0 d= 0,ls=0.0,diis 2 -577.2620301727 -1.22D-06 1.59D-05 6.49D-07 13.3 d= 0,ls=0.0,diis 3 -577.2620301454 2.73D-08 8.80D-06 8.99D-07 13.5 Total DFT energy = -577.262030145374 One electron energy = -1088.587542325941 Coulomb energy = 407.984771309476 Exchange-Corr. energy = -46.067357883341 Nuclear repulsion energy = 149.408098754432 Numeric. integr. density = 39.999996993242 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017285D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029833D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057582 2 C s 43 -0.051009 2 C s 72 0.028441 3 C s Vector 3 Occ=2.000000D+00 E=-1.023552D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052192 1 C s 6 0.029537 1 C s Vector 4 Occ=2.000000D+00 E=-1.022800D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455122 3 C s 68 0.049263 3 C s 64 0.031060 3 C s Vector 5 Occ=2.000000D+00 E=-9.538089D+00 MO Center= 6.6D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328080 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274579D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886057 4 Cl pz 95 -0.644273 4 Cl py 94 0.561176 4 Cl px 99 0.237911 4 Cl pz 98 -0.172991 4 Cl py 97 0.150678 4 Cl px 102 0.039052 4 Cl pz 101 -0.028395 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265626D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996027 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042995 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265118D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096084 4 Cl px 96 -0.454113 4 Cl pz 95 0.330195 4 Cl py 97 0.294223 4 Cl px 99 -0.121899 4 Cl pz 98 0.088635 4 Cl py 100 0.047263 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.055659D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511432 4 Cl s 35 0.297453 2 C s 91 -0.286637 4 Cl s 93 0.189885 4 Cl s 90 -0.155522 4 Cl s 109 0.131781 4 Cl s 6 0.129665 1 C s 64 0.129967 3 C s 14 -0.128159 1 C s 31 -0.106043 2 C s Vector 10 Occ=2.000000D+00 E=-7.917875D-01 MO Center= -1.6D-01, 9.8D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460477 4 Cl s 91 -0.254138 4 Cl s 6 -0.236954 1 C s 64 -0.215576 3 C s 35 -0.208931 2 C s 93 0.188885 4 Cl s 90 -0.137960 4 Cl s 14 -0.135246 1 C s 109 0.121910 4 Cl s 2 0.088933 1 C s Vector 11 Occ=2.000000D+00 E=-7.324561D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331689 1 C s 64 -0.327494 3 C s 36 -0.122592 2 C px 2 -0.119624 1 C s 72 -0.119452 3 C s 60 0.114866 3 C s 10 0.100888 1 C s 68 -0.095679 3 C s 32 -0.084798 2 C px 1 -0.079699 1 C s Vector 12 Occ=2.000000D+00 E=-5.669301D-01 MO Center= 5.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338580 2 C s 64 -0.207352 3 C s 92 -0.200667 4 Cl s 93 -0.150649 4 Cl s 105 -0.125695 4 Cl pz 7 0.124642 1 C px 6 -0.119067 1 C s 91 0.114649 4 Cl s 156 -0.108965 8 H s 31 -0.104120 2 C s Vector 13 Occ=2.000000D+00 E=-4.967011D-01 MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190702 3 C px 166 0.182337 9 H s 105 -0.157913 4 Cl pz 93 -0.147222 4 Cl s 61 0.138635 3 C px 92 -0.123712 4 Cl s 38 0.116474 2 C pz 104 0.114822 4 Cl py 165 0.112228 9 H s 9 0.105168 1 C pz Vector 14 Occ=2.000000D+00 E=-4.725135D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.231475 3 C s 36 0.177134 2 C px 67 0.172966 3 C pz 156 -0.164774 8 H s 7 -0.162968 1 C px 103 0.151052 4 Cl px 126 0.129034 5 H s 66 -0.125767 3 C py 32 0.121833 2 C px 63 0.121585 3 C pz Vector 15 Occ=2.000000D+00 E=-4.533990D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211171 1 C py 136 0.184258 6 H s 146 -0.184258 7 H s 9 0.153547 1 C pz 4 0.145114 1 C py 12 0.123943 1 C py 135 0.121268 6 H s 145 -0.121268 7 H s 37 0.120401 2 C py 5 0.105516 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077411D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.201339 5 H s 9 0.195767 1 C pz 8 -0.142347 1 C py 65 -0.142630 3 C px 5 0.136230 1 C pz 125 -0.129534 5 H s 136 0.125351 6 H s 146 0.125350 7 H s 166 -0.125740 9 H s 13 0.120906 1 C pz Vector 17 Occ=2.000000D+00 E=-3.897110D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.234219 4 Cl pz 104 -0.170306 4 Cl py 156 -0.160098 8 H s 7 0.158000 1 C px 36 -0.152035 2 C px 65 0.150093 3 C px 96 -0.150207 4 Cl pz 14 0.137542 1 C s 166 0.135167 9 H s 102 0.111050 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.607207D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369558 4 Cl py 105 0.268714 4 Cl pz 95 -0.222415 4 Cl py 107 0.212577 4 Cl py 96 -0.161723 4 Cl pz 101 0.162393 4 Cl py 108 0.154569 4 Cl pz 102 0.118080 4 Cl pz 37 0.114211 2 C py 8 -0.105003 1 C py Vector 19 Occ=2.000000D+00 E=-3.233512D-01 MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623398 3 C s 103 0.500409 4 Cl px 106 0.330563 4 Cl px 14 -0.311119 1 C s 94 -0.304045 4 Cl px 44 -0.263852 2 C px 43 -0.241392 2 C s 100 0.226468 4 Cl px 46 0.205830 2 C pz 105 -0.192467 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.700184D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262444 4 Cl py 66 -0.215645 3 C py 105 0.190829 4 Cl pz 107 0.189063 4 Cl py 70 -0.187037 3 C py 37 -0.175729 2 C py 67 -0.156801 3 C pz 95 -0.155430 4 Cl py 41 -0.145345 2 C py 62 -0.138331 3 C py Vector 21 Occ=0.000000D+00 E=-7.442152D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.689875 2 C py 74 -0.604681 3 C py 46 0.501632 2 C pz 138 -0.479014 6 H s 148 0.479019 7 H s 75 -0.439670 3 C pz 41 0.362965 2 C py 70 -0.285939 3 C py 42 0.263920 2 C pz 37 0.240803 2 C py Vector 22 Occ=0.000000D+00 E=-3.361418D-04 MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.342787 1 C s 43 -4.167232 2 C s 72 1.853621 3 C s 158 -1.302688 8 H s 128 -1.194693 5 H s 44 1.124995 2 C px 138 -1.022355 6 H s 148 -1.022353 7 H s 15 0.578937 1 C px 168 -0.559693 9 H s Vector 23 Occ=0.000000D+00 E= 2.215234D-02 MO Center= -8.3D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.740860 2 C s 72 -2.572424 3 C s 158 2.407242 8 H s 109 -1.924060 4 Cl s 14 1.600318 1 C s 138 -1.568256 6 H s 148 -1.568255 7 H s 73 1.188637 3 C px 168 -1.048563 9 H s 128 0.811110 5 H s Vector 24 Occ=0.000000D+00 E= 2.555926D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.019567 1 C s 168 3.718720 9 H s 72 -3.150845 3 C s 44 3.112453 2 C px 109 -2.151454 4 Cl s 73 -2.065271 3 C px 43 -2.048645 2 C s 128 -1.554496 5 H s 46 1.084901 2 C pz 15 0.906020 1 C px Vector 25 Occ=0.000000D+00 E= 3.434283D-02 MO Center= 3.5D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.028453 1 C s 109 -7.320149 4 Cl s 44 6.338330 2 C px 43 -5.669241 2 C s 46 4.534864 2 C pz 72 4.535492 3 C s 73 -4.086169 3 C px 158 -3.589893 8 H s 45 -3.297408 2 C py 168 2.736851 9 H s Vector 26 Occ=0.000000D+00 E= 4.795314D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.469365 6 H s 148 -3.469378 7 H s 16 -1.067162 1 C py 17 -0.775946 1 C pz 45 0.311084 2 C py 46 0.226151 2 C pz 137 -0.212046 6 H s 147 0.212039 7 H s 70 -0.143431 3 C py 41 0.114492 2 C py Vector 27 Occ=0.000000D+00 E= 5.652931D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.209137 2 C s 14 -6.022950 1 C s 158 -4.513636 8 H s 128 4.092919 5 H s 168 3.755212 9 H s 72 -3.116083 3 C s 15 -1.908556 1 C px 75 -1.704986 3 C pz 73 -1.534017 3 C px 17 1.415322 1 C pz Vector 28 Occ=0.000000D+00 E= 6.288662D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.054955 2 C s 72 -15.862755 3 C s 14 -10.928994 1 C s 46 -6.312320 2 C pz 109 5.890961 4 Cl s 45 4.589837 2 C py 73 4.188450 3 C px 15 -3.354391 1 C px 44 -3.130615 2 C px 128 -2.386031 5 H s Vector 29 Occ=0.000000D+00 E= 8.548969D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.872678 3 C s 46 5.680521 2 C pz 14 -4.982419 1 C s 109 -4.380820 4 Cl s 45 -4.130439 2 C py 128 -3.536611 5 H s 17 -3.300754 1 C pz 44 -2.796504 2 C px 16 2.400056 1 C py 73 -1.807547 3 C px Vector 30 Occ=0.000000D+00 E= 8.916259D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.521433 6 H s 148 -2.521442 7 H s 16 -2.035978 1 C py 17 -1.480404 1 C pz 74 -1.201108 3 C py 45 1.164894 2 C py 75 -0.873366 3 C pz 46 0.847005 2 C pz 137 0.751165 6 H s 147 -0.751170 7 H s Vector 31 Occ=0.000000D+00 E= 9.771033D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.574127 1 C py 17 1.144584 1 C pz 111 -1.009915 4 Cl py 112 -0.734335 4 Cl pz 138 -0.662687 6 H s 148 0.662691 7 H s 45 -0.529404 2 C py 137 -0.500142 6 H s 147 0.500146 7 H s 107 0.487329 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095359D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.115549 1 C s 72 -18.135201 3 C s 44 15.861006 2 C px 43 -9.424864 2 C s 158 -7.621536 8 H s 15 7.575523 1 C px 75 -6.001041 3 C pz 46 -5.401732 2 C pz 168 4.639821 9 H s 74 4.363495 3 C py Vector 33 Occ=0.000000D+00 E= 1.148782D-01 MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.208089 2 C s 72 -27.165698 3 C s 44 8.698129 2 C px 75 -5.872508 3 C pz 128 5.029472 5 H s 46 -4.567195 2 C pz 109 -4.527339 4 Cl s 73 4.339909 3 C px 74 4.270036 3 C py 45 3.320918 2 C py Vector 34 Occ=0.000000D+00 E= 1.294404D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.170781 1 C s 44 5.581544 2 C px 109 -4.104702 4 Cl s 138 -3.721331 6 H s 148 -3.721397 7 H s 168 -2.239152 9 H s 75 -2.173717 3 C pz 128 -1.785359 5 H s 46 1.643498 2 C pz 74 1.580567 3 C py Vector 35 Occ=0.000000D+00 E= 1.347901D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.801880 6 H s 148 -4.801849 7 H s 16 -3.998630 1 C py 17 -2.907477 1 C pz 45 1.476480 2 C py 111 -1.435597 4 Cl py 137 1.227793 6 H s 147 -1.227794 7 H s 46 1.073514 2 C pz 112 -1.043869 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395504D-01 MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.367946 1 C s 72 -13.102093 3 C s 15 5.061662 1 C px 44 3.867845 2 C px 73 2.995969 3 C px 75 -2.620840 3 C pz 46 -2.046156 2 C pz 74 1.905680 3 C py 68 1.591110 3 C s 43 -1.575449 2 C s Vector 37 Occ=0.000000D+00 E= 1.511655D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.394785 3 C s 44 -11.426494 2 C px 14 -11.216162 1 C s 43 -10.950737 2 C s 109 9.872939 4 Cl s 168 -7.384803 9 H s 73 6.008856 3 C px 75 5.592812 3 C pz 46 -4.741236 2 C pz 74 -4.066667 3 C py Vector 38 Occ=0.000000D+00 E= 1.551864D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.101444 8 H s 44 -5.241899 2 C px 72 -5.005119 3 C s 75 4.637102 3 C pz 43 4.251150 2 C s 74 -3.371733 3 C py 46 -3.162112 2 C pz 14 -3.111760 1 C s 15 -2.366610 1 C px 45 2.299223 2 C py Vector 39 Occ=0.000000D+00 E= 1.584371D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.754779 2 C py 46 3.457653 2 C pz 74 -2.068295 3 C py 75 -1.503934 3 C pz 111 -1.482918 4 Cl py 16 -1.242268 1 C py 112 -1.078157 4 Cl pz 138 -1.015704 6 H s 148 1.015770 7 H s 17 -0.903465 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591455D-01 MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.399190 3 C px 43 8.399793 2 C s 14 -8.219136 1 C s 44 -7.684224 2 C px 109 7.248020 4 Cl s 72 -7.173682 3 C s 168 -7.208331 9 H s 46 -6.241174 2 C pz 128 6.022740 5 H s 45 4.538361 2 C py Vector 41 Occ=0.000000D+00 E= 1.680251D-01 MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.830829 2 C s 72 -19.937292 3 C s 128 9.316980 5 H s 158 -9.195458 8 H s 44 8.221417 2 C px 75 -7.423251 3 C pz 46 -6.664150 2 C pz 17 5.656777 1 C pz 74 5.397611 3 C py 45 4.845662 2 C py Vector 42 Occ=0.000000D+00 E= 1.867309D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.728093 3 C s 43 -25.184366 2 C s 46 7.832596 2 C pz 44 -7.133925 2 C px 45 -5.695252 2 C py 75 4.141078 3 C pz 128 -3.491646 5 H s 74 -3.011075 3 C py 168 -2.377683 9 H s 157 -2.254112 8 H s Vector 43 Occ=0.000000D+00 E= 1.911669D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.026917 6 H s 148 -4.026904 7 H s 16 -2.258953 1 C py 45 2.101889 2 C py 137 -2.035853 6 H s 147 2.035863 7 H s 17 -1.642456 1 C pz 46 1.527864 2 C pz 12 1.477243 1 C py 13 1.074152 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027766D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -60.793650 2 C s 14 56.625184 1 C s 72 30.621027 3 C s 44 24.965193 2 C px 109 -22.387829 4 Cl s 46 16.850222 2 C pz 15 13.037866 1 C px 45 -12.252150 2 C py 73 -11.448211 3 C px 158 -5.452966 8 H s Vector 45 Occ=0.000000D+00 E= 2.228237D-01 MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 99.095211 3 C s 14 -68.305711 1 C s 44 -45.453552 2 C px 46 28.927610 2 C pz 43 -28.509264 2 C s 45 -21.033919 2 C py 75 17.426506 3 C pz 15 -16.839316 1 C px 74 -12.671211 3 C py 73 -10.034041 3 C px Vector 46 Occ=0.000000D+00 E= 2.370202D-01 MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.790139 3 C s 43 -45.669587 2 C s 44 -32.342936 2 C px 14 -27.820518 1 C s 75 13.896951 3 C pz 109 13.708211 4 Cl s 46 10.205006 2 C pz 74 -10.104791 3 C py 15 -8.005133 1 C px 45 -7.420293 2 C py Vector 47 Occ=0.000000D+00 E= 2.456782D-01 MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.839759 2 C s 109 -20.207311 4 Cl s 72 -10.117235 3 C s 44 5.389253 2 C px 112 4.627758 4 Cl pz 73 4.197038 3 C px 158 3.993433 8 H s 93 3.722269 4 Cl s 46 3.641334 2 C pz 168 -3.464589 9 H s Vector 48 Occ=0.000000D+00 E= 2.986999D-01 MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.266993 1 C s 109 -11.435374 4 Cl s 10 5.971369 1 C s 46 5.851016 2 C pz 137 -5.318366 6 H s 147 -5.318369 7 H s 72 5.127515 3 C s 39 -4.283814 2 C s 45 -4.254422 2 C py 127 -3.601080 5 H s Vector 49 Occ=0.000000D+00 E= 3.399751D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.891902 1 C s 44 12.948154 2 C px 109 -9.036066 4 Cl s 43 -8.867697 2 C s 73 -8.625665 3 C px 46 5.707512 2 C pz 10 5.163443 1 C s 168 4.438603 9 H s 45 -4.150069 2 C py 40 4.066582 2 C px Vector 50 Occ=0.000000D+00 E= 3.569339D-01 MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.159184 1 C s 44 24.117774 2 C px 109 -12.440819 4 Cl s 72 -10.271716 3 C s 39 -9.199645 2 C s 73 -9.160812 3 C px 75 -9.048416 3 C pz 158 -8.965910 8 H s 68 6.878959 3 C s 74 6.579315 3 C py Vector 51 Occ=0.000000D+00 E= 4.126382D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.698042 1 C py 137 -1.551197 6 H s 147 1.551157 7 H s 17 1.234660 1 C pz 138 -1.150744 6 H s 148 1.150734 7 H s 136 0.692801 6 H s 146 -0.692802 7 H s 45 -0.594109 2 C py 120 0.499981 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155614D-01 MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.736197 3 C s 14 -24.027585 1 C s 44 -17.475082 2 C px 43 -9.904225 2 C s 68 9.741641 3 C s 46 9.449127 2 C pz 45 -6.870666 2 C py 10 -5.578848 1 C s 75 3.999268 3 C pz 15 -3.488976 1 C px Vector 53 Occ=0.000000D+00 E= 4.191276D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.107666 3 C s 43 -6.559633 2 C s 44 -5.293995 2 C px 73 4.498192 3 C px 158 4.517415 8 H s 168 -4.408261 9 H s 93 -4.186937 4 Cl s 75 4.117421 3 C pz 46 3.440729 2 C pz 10 3.417836 1 C s Vector 54 Occ=0.000000D+00 E= 4.312415D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.777502 2 C s 72 -22.694727 3 C s 14 -14.276307 1 C s 46 -8.051361 2 C pz 39 -5.961561 2 C s 45 5.854336 2 C py 73 5.737930 3 C px 109 5.663496 4 Cl s 44 -2.583257 2 C px 35 2.460511 2 C s Vector 55 Occ=0.000000D+00 E= 4.481365D-01 MO Center= -9.8D-01, 3.6D-02, -5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.095503 1 C py 17 1.523662 1 C pz 138 -1.447897 6 H s 148 1.447919 7 H s 137 -1.344312 6 H s 147 1.344318 7 H s 45 -1.124405 2 C py 46 -0.817608 2 C pz 136 0.685402 6 H s 146 -0.685411 7 H s Vector 56 Occ=0.000000D+00 E= 4.512540D-01 MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.036830 4 Cl py 111 -0.952882 4 Cl py 108 0.753891 4 Cl pz 112 -0.692845 4 Cl pz 45 0.592720 2 C py 136 0.518382 6 H s 146 -0.518374 7 H s 120 0.494998 4 Cl dxy 46 0.431089 2 C pz 12 -0.417977 1 C py Vector 57 Occ=0.000000D+00 E= 4.516538D-01 MO Center= -3.4D-01, 2.1D-01, -2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.560446 2 C s 14 14.291787 1 C s 10 9.844175 1 C s 44 5.551167 2 C px 46 4.145163 2 C pz 109 -3.957063 4 Cl s 72 3.291045 3 C s 45 -3.014055 2 C py 6 -2.986869 1 C s 128 -2.897721 5 H s Vector 58 Occ=0.000000D+00 E= 4.771499D-01 MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.744245 1 C s 43 -11.768317 2 C s 44 10.885941 2 C px 39 8.441863 2 C s 72 -6.485931 3 C s 10 -6.413741 1 C s 109 -5.911059 4 Cl s 15 4.653749 1 C px 35 -2.794642 2 C s 6 2.218145 1 C s Vector 59 Occ=0.000000D+00 E= 4.842819D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.353708 4 Cl py 108 0.984331 4 Cl pz 137 0.827569 6 H s 147 -0.827561 7 H s 111 -0.783416 4 Cl py 104 -0.646144 4 Cl py 112 -0.569637 4 Cl pz 105 -0.469829 4 Cl pz 70 0.407560 3 C py 12 -0.396180 1 C py Vector 60 Occ=0.000000D+00 E= 4.897899D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.309077 2 C s 72 -12.500617 3 C s 14 -6.811960 1 C s 109 -5.741815 4 Cl s 168 4.971163 9 H s 73 -3.841354 3 C px 44 3.322856 2 C px 39 2.905474 2 C s 75 -2.642366 3 C pz 167 2.510062 9 H s Vector 61 Occ=0.000000D+00 E= 5.115732D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.587784 1 C s 43 -7.706517 2 C s 44 7.060263 2 C px 15 3.474869 1 C px 10 3.171441 1 C s 158 -3.129791 8 H s 68 -3.097815 3 C s 128 2.783957 5 H s 109 -2.749874 4 Cl s 167 -1.882344 9 H s Vector 62 Occ=0.000000D+00 E= 5.365355D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.045569 3 C s 43 25.275673 2 C s 14 -10.103179 1 C s 109 10.020121 4 Cl s 46 -9.931420 2 C pz 39 -8.786555 2 C s 45 7.221377 2 C py 73 5.018335 3 C px 68 4.018988 3 C s 128 3.968345 5 H s Vector 63 Occ=0.000000D+00 E= 5.464302D-01 MO Center= -1.2D-01, 4.7D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.818528 2 C py 138 0.787156 6 H s 16 -0.782506 1 C py 148 -0.782138 7 H s 12 0.766554 1 C py 46 0.626723 2 C pz 111 -0.608984 4 Cl py 70 -0.585962 3 C py 17 -0.577784 1 C pz 13 0.555009 1 C pz Vector 64 Occ=0.000000D+00 E= 5.464316D-01 MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.728173 2 C s 14 -15.471967 1 C s 68 -10.893583 3 C s 44 -6.388668 2 C px 10 -5.951358 1 C s 72 -4.733655 3 C s 15 -3.964156 1 C px 64 3.859452 3 C s 73 3.807960 3 C px 46 -3.398797 2 C pz Vector 65 Occ=0.000000D+00 E= 5.603916D-01 MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.978261 6 H s 148 -2.978297 7 H s 12 2.774923 1 C py 137 -2.221760 6 H s 147 2.221823 7 H s 13 2.017710 1 C pz 16 -1.580396 1 C py 17 -1.149175 1 C pz 136 -0.919559 6 H s 146 0.919572 7 H s Vector 66 Occ=0.000000D+00 E= 5.711151D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.465132 1 C s 39 8.072047 2 C s 44 7.650533 2 C px 68 -6.670678 3 C s 10 6.301160 1 C s 43 -5.418398 2 C s 15 4.330726 1 C px 109 -3.613490 4 Cl s 72 -3.008181 3 C s 11 -2.934481 1 C px Vector 67 Occ=0.000000D+00 E= 5.833833D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.324695 3 C s 43 -25.661775 2 C s 46 9.445284 2 C pz 10 9.164984 1 C s 45 -6.867884 2 C py 14 6.147869 1 C s 109 -5.702562 4 Cl s 127 -4.805148 5 H s 73 -3.952792 3 C px 75 3.268284 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935667D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320844 3 C py 138 -1.100060 6 H s 148 1.100058 7 H s 71 0.960406 3 C pz 74 -0.903649 3 C py 16 0.730683 1 C py 41 -0.730527 2 C py 75 -0.657080 3 C pz 45 0.594995 2 C py 17 0.531313 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285285D-01 MO Center= -5.1D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552473 1 C py 137 -1.325364 6 H s 147 1.325287 7 H s 45 -1.153594 2 C py 13 1.128855 1 C pz 46 -0.838777 2 C pz 138 0.813523 6 H s 148 -0.813544 7 H s 41 0.654482 2 C py 136 -0.631112 6 H s Vector 70 Occ=0.000000D+00 E= 6.329757D-01 MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.064458 4 Cl s 93 -7.262080 4 Cl s 10 6.492448 1 C s 44 -5.380470 2 C px 39 -4.823056 2 C s 46 -3.873871 2 C pz 72 -3.607228 3 C s 137 -2.930836 6 H s 147 -2.930855 7 H s 45 2.816787 2 C py Vector 71 Occ=0.000000D+00 E= 6.520566D-01 MO Center= -5.0D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.238341 4 Cl s 10 -12.388602 1 C s 39 12.419035 2 C s 14 -10.719638 1 C s 93 -9.381073 4 Cl s 43 -7.022632 2 C s 46 -7.039483 2 C pz 45 5.118557 2 C py 137 3.730787 6 H s 147 3.730813 7 H s Vector 72 Occ=0.000000D+00 E= 6.794757D-01 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.032318 1 C s 44 20.888045 2 C px 109 -15.679739 4 Cl s 43 -14.501333 2 C s 73 -12.562305 3 C px 46 9.417022 2 C pz 10 9.017551 1 C s 45 -6.847529 2 C py 167 6.502120 9 H s 158 -6.446086 8 H s Vector 73 Occ=0.000000D+00 E= 6.800192D-01 MO Center= 6.0D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.784163 2 C py 41 1.734410 2 C py 12 -1.559215 1 C py 46 -1.298251 2 C pz 42 1.261074 2 C pz 13 -1.133634 1 C pz 16 1.003134 1 C py 17 0.729540 1 C pz 138 -0.712434 6 H s 148 0.712500 7 H s Vector 74 Occ=0.000000D+00 E= 7.208309D-01 MO Center= -4.0D-01, 4.3D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.455839 1 C s 72 -19.736997 3 C s 44 16.743282 2 C px 68 10.132248 3 C s 109 -8.127405 4 Cl s 15 6.825441 1 C px 10 -6.434098 1 C s 39 -5.485279 2 C s 75 -5.510777 3 C pz 40 -4.783013 2 C px Vector 75 Occ=0.000000D+00 E= 7.386151D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.269382 2 C s 72 -19.429636 3 C s 39 -17.392686 2 C s 68 12.928106 3 C s 14 -5.470347 1 C s 75 -4.604855 3 C pz 71 4.500435 3 C pz 46 -4.432377 2 C pz 10 4.402181 1 C s 42 4.360669 2 C pz Vector 76 Occ=0.000000D+00 E= 7.771268D-01 MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.533584 3 C s 43 -10.714630 2 C s 39 8.801334 2 C s 44 -6.935951 2 C px 10 -6.063164 1 C s 68 -4.454026 3 C s 69 3.460519 3 C px 109 2.928967 4 Cl s 14 -2.534406 1 C s 75 2.327908 3 C pz Vector 77 Occ=0.000000D+00 E= 8.130719D-01 MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.912658 1 C s 72 -15.923226 3 C s 44 10.993838 2 C px 10 -7.012550 1 C s 68 4.776905 3 C s 15 4.557824 1 C px 46 -3.919110 2 C pz 40 -3.876345 2 C px 75 -3.566876 3 C pz 42 3.404018 2 C pz Vector 78 Occ=0.000000D+00 E= 8.520145D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752716 2 C py 154 0.709593 7 H pz 143 0.633226 6 H py 42 0.547319 2 C pz 45 -0.464588 2 C py 83 0.445633 3 C dxy 133 -0.411681 5 H py 70 -0.379145 3 C py 144 -0.347750 6 H pz 46 -0.337819 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993910D-01 MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.805684 1 C s 40 -5.233276 2 C px 68 4.675648 3 C s 72 -4.498938 3 C s 69 3.522991 3 C px 93 -3.064393 4 Cl s 44 2.883361 2 C px 71 2.838210 3 C pz 166 -2.206008 9 H s 70 -2.063726 3 C py Vector 80 Occ=0.000000D+00 E= 9.138484D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.555264 4 Cl py 25 0.547785 1 C dxy 83 -0.547994 3 C dxy 133 -0.527011 5 H py 41 -0.521285 2 C py 136 0.519127 6 H s 146 -0.519130 7 H s 137 -0.515938 6 H s 147 0.515949 7 H s 173 0.417141 9 H py Vector 81 Occ=0.000000D+00 E= 9.360992D-01 MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.718631 3 C s 10 10.550042 1 C s 43 -8.616985 2 C s 40 8.013739 2 C px 46 5.031502 2 C pz 44 -4.787795 2 C px 68 -4.427713 3 C s 45 -3.658509 2 C py 11 3.522576 1 C px 14 -3.353984 1 C s Vector 82 Occ=0.000000D+00 E= 9.416590D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.716045 2 C py 70 -1.293587 3 C py 42 1.247717 2 C pz 71 -0.940613 3 C pz 12 -0.792254 1 C py 13 -0.576061 1 C pz 173 0.530648 9 H py 45 -0.501998 2 C py 85 0.460086 3 C dyy 87 -0.460086 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.548969D-01 MO Center= 1.7D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.954985 4 Cl s 10 -8.357534 1 C s 14 -6.171547 1 C s 42 -5.948324 2 C pz 40 -4.915154 2 C px 68 -4.679641 3 C s 43 4.538764 2 C s 41 4.325153 2 C py 92 -4.015900 4 Cl s 69 3.722186 3 C px Vector 84 Occ=0.000000D+00 E= 1.011000D+00 MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927603 8 H py 70 0.914250 3 C py 136 -0.817640 6 H s 146 0.817640 7 H s 12 0.776897 1 C py 164 -0.674479 8 H pz 71 0.664762 3 C pz 173 -0.618341 9 H py 13 0.564900 1 C pz 27 -0.543478 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027695D+00 MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.436153 3 C s 39 -8.309664 2 C s 68 4.797316 3 C s 42 3.523057 2 C pz 43 -3.284389 2 C s 46 3.076712 2 C pz 10 2.643785 1 C s 41 -2.561697 2 C py 109 -2.485067 4 Cl s 69 -2.329502 3 C px Vector 86 Occ=0.000000D+00 E= 1.094168D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.798892 1 C s 72 -6.872811 3 C s 39 -6.557913 2 C s 14 5.727629 1 C s 44 3.505362 2 C px 43 3.109294 2 C s 40 3.014861 2 C px 126 2.280097 5 H s 35 2.097328 2 C s 6 -2.056722 1 C s Vector 87 Occ=0.000000D+00 E= 1.108076D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.248253 1 C py 136 -1.943326 6 H s 146 1.943329 7 H s 13 1.634751 1 C pz 16 -1.212106 1 C py 41 -1.093019 2 C py 83 -1.008936 3 C dxy 138 1.004903 6 H s 148 -1.004905 7 H s 17 -0.881343 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118514D+00 MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.189631 3 C s 43 -11.686707 2 C s 39 5.622255 2 C s 46 5.481916 2 C pz 44 -4.342431 2 C px 45 -3.986025 2 C py 68 3.503039 3 C s 10 -3.222391 1 C s 42 -3.002344 2 C pz 13 2.934955 1 C pz Vector 89 Occ=0.000000D+00 E= 1.164053D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.237550 1 C py 13 1.626972 1 C pz 25 1.220065 1 C dxy 83 1.157033 3 C dxy 137 -0.942678 6 H s 147 0.942675 7 H s 26 0.887148 1 C dxz 41 -0.862557 2 C py 84 0.841304 3 C dxz 54 0.818566 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180714D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.295837 1 C s 43 -12.847454 2 C s 10 7.624334 1 C s 44 7.330052 2 C px 109 -3.875740 4 Cl s 72 3.527756 3 C s 11 2.804461 1 C px 15 2.743748 1 C px 39 -2.407764 2 C s 35 -2.381166 2 C s Vector 91 Occ=0.000000D+00 E= 1.223274D+00 MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.675059 3 C s 39 -4.716800 2 C s 109 -4.097557 4 Cl s 72 3.685126 3 C s 46 3.568438 2 C pz 64 -3.242583 3 C s 43 -2.745547 2 C s 82 -2.669832 3 C dxx 45 -2.594694 2 C py 14 2.501906 1 C s Vector 92 Occ=0.000000D+00 E= 1.239528D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.522336 1 C py 54 1.321166 2 C dxy 13 1.106920 1 C pz 25 -1.005785 1 C dxy 55 0.960644 2 C dxz 85 0.964119 3 C dyy 87 -0.964114 3 C dzz 136 -0.853688 6 H s 146 0.853704 7 H s 56 0.745246 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257314D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.699209 1 C s 43 -6.273823 2 C s 93 -4.606722 4 Cl s 44 2.754379 2 C px 42 2.524672 2 C pz 39 2.489773 2 C s 11 2.402512 1 C px 72 2.311606 3 C s 35 -2.244205 2 C s 40 -1.970338 2 C px Vector 94 Occ=0.000000D+00 E= 1.273581D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.668930 3 C s 69 -4.339794 3 C px 39 -3.684780 2 C s 64 -3.493443 3 C s 10 -3.390517 1 C s 42 3.315542 2 C pz 93 -2.849723 4 Cl s 44 2.467237 2 C px 85 -2.455459 3 C dyy 41 -2.410806 2 C py Vector 95 Occ=0.000000D+00 E= 1.314387D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.809192 3 C s 43 -11.137032 2 C s 10 10.168348 1 C s 40 7.307995 2 C px 14 6.294016 1 C s 68 -6.086362 3 C s 109 -5.756404 4 Cl s 46 5.713299 2 C pz 73 -5.090420 3 C px 11 4.213276 1 C px Vector 96 Occ=0.000000D+00 E= 1.365398D+00 MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.719609 3 C dxy 12 1.621638 1 C py 137 -1.370294 6 H s 147 1.370289 7 H s 84 -1.250363 3 C dxz 13 1.179129 1 C pz 54 1.019572 2 C dxy 56 -0.911821 2 C dyy 58 0.911838 2 C dzz 144 0.871668 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393622D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.869665 2 C s 43 -17.671416 2 C s 72 13.103667 3 C s 68 -5.943682 3 C s 35 -3.726997 2 C s 56 -3.466575 2 C dyy 58 -3.177532 2 C dzz 46 2.724424 2 C pz 11 -2.673468 1 C px 24 -2.615703 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425090D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.859489 3 C s 43 -7.195368 2 C s 44 -6.040765 2 C px 14 -5.280832 1 C s 39 4.457764 2 C s 109 3.526450 4 Cl s 42 -3.303223 2 C pz 126 -3.142631 5 H s 69 2.886351 3 C px 75 2.812226 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443436D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.092383 2 C s 39 -12.139468 2 C s 14 -9.615467 1 C s 68 7.870559 3 C s 72 -7.675264 3 C s 44 -3.910257 2 C px 71 3.796662 3 C pz 157 3.451819 8 H s 73 3.353562 3 C px 40 -2.888997 2 C px Vector 100 Occ=0.000000D+00 E= 1.446647D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.875566 6 H s 146 -2.875535 7 H s 27 2.155616 1 C dyy 29 -2.155594 1 C dzz 12 -2.054060 1 C py 13 -1.493588 1 C pz 28 -1.397235 1 C dyz 138 -1.403295 6 H s 148 1.403269 7 H s 8 -1.210907 1 C py Vector 101 Occ=0.000000D+00 E= 1.468521D+00 MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.933289 1 C s 14 11.197576 1 C s 44 8.109366 2 C px 6 -5.857573 1 C s 68 5.032307 3 C s 27 -4.647670 1 C dyy 43 -4.610778 2 C s 24 -4.444545 1 C dxx 29 -4.442151 1 C dzz 109 -4.374895 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.484029D+00 MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.304357 1 C s 68 -6.667471 3 C s 44 6.469785 2 C px 109 -3.905181 4 Cl s 43 -3.842051 2 C s 73 -3.529599 3 C px 158 -3.536858 8 H s 87 2.920325 3 C dzz 126 -2.850457 5 H s 167 2.762787 9 H s Vector 103 Occ=0.000000D+00 E= 1.507524D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.588165 1 C dxy 26 2.609059 1 C dxz 136 2.457894 6 H s 146 -2.457908 7 H s 54 2.117076 2 C dxy 153 -1.697969 7 H py 144 -1.671286 6 H pz 12 -1.617196 1 C py 55 1.539396 2 C dxz 137 1.506586 6 H s Vector 104 Occ=0.000000D+00 E= 1.512958D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.191039 3 C s 39 -9.787313 2 C s 14 5.897791 1 C s 72 -5.562001 3 C s 44 3.791166 2 C px 10 3.509021 1 C s 157 -2.435729 8 H s 86 -2.153554 3 C dyz 75 -2.032525 3 C pz 156 -2.018224 8 H s Vector 105 Occ=0.000000D+00 E= 1.568888D+00 MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.576752 3 C s 10 6.696120 1 C s 44 -5.863730 2 C px 43 -3.920611 2 C s 14 -3.881263 1 C s 166 -3.609579 9 H s 69 2.693933 3 C px 156 2.669046 8 H s 167 -2.616301 9 H s 82 2.377902 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.606056D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.544119 1 C s 6 5.321036 1 C s 43 -4.829828 2 C s 136 -3.505103 6 H s 146 -3.505098 7 H s 27 3.243877 1 C dyy 29 3.186327 1 C dzz 137 -3.051926 6 H s 147 -3.051923 7 H s 39 2.999442 2 C s Vector 107 Occ=0.000000D+00 E= 1.698401D+00 MO Center= -6.2D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.358538 1 C s 10 -6.535381 1 C s 44 5.086255 2 C px 43 -4.900952 2 C s 6 3.978499 1 C s 39 3.913757 2 C s 126 -3.831273 5 H s 93 3.411536 4 Cl s 109 -3.319551 4 Cl s 55 3.293113 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.815821D+00 MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.242519 4 Cl s 109 -12.494414 4 Cl s 14 12.291543 1 C s 44 6.503727 2 C px 43 -6.189980 2 C s 46 5.533088 2 C pz 72 5.236604 3 C s 119 -4.741893 4 Cl dxx 124 -4.619467 4 Cl dzz 122 -4.518859 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853784D+00 MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.291936 4 Cl s 82 5.152866 3 C dxx 166 -4.998374 9 H s 55 -4.314019 2 C dxz 10 -3.917120 1 C s 54 3.136824 2 C dxy 57 2.891154 2 C dyz 26 -2.252454 1 C dxz 58 -2.142323 2 C dzz 86 1.988655 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984441D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.485852 3 C s 93 -6.385837 4 Cl s 156 -6.196239 8 H s 43 -5.690220 2 C s 53 -5.510748 2 C dxx 6 4.949778 1 C s 82 4.907300 3 C dxx 109 4.855919 4 Cl s 87 4.089211 3 C dzz 166 -4.045945 9 H s Vector 111 Occ=0.000000D+00 E= 2.312799D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707217 4 Cl py 101 1.560533 4 Cl py 105 -1.241357 4 Cl pz 102 1.134700 4 Cl pz 107 1.013175 4 Cl py 108 0.736704 4 Cl pz 95 -0.609754 4 Cl py 111 -0.526618 4 Cl py 136 0.521446 6 H s 146 -0.521445 7 H s Vector 112 Occ=0.000000D+00 E= 2.402471D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381846 4 Cl dxy 115 1.004773 4 Cl dxz 120 -0.895578 4 Cl dxy 121 -0.651196 4 Cl dxz 116 0.378533 4 Cl dyy 118 -0.378533 4 Cl dzz 25 0.317205 1 C dxy 54 0.276828 2 C dxy 122 -0.255449 4 Cl dyy 124 0.255448 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.414000D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.217723 3 C s 14 -7.931115 1 C s 44 -5.672239 2 C px 43 -4.266762 2 C s 46 3.539907 2 C pz 45 -2.573948 2 C py 75 2.294727 3 C pz 15 -2.240158 1 C px 103 -2.076971 4 Cl px 10 1.767215 1 C s Vector 114 Occ=0.000000D+00 E= 2.445682D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.204313 2 C s 72 -4.190204 3 C s 10 -3.185428 1 C s 39 3.030676 2 C s 14 -2.407245 1 C s 68 -1.680586 3 C s 46 -1.503972 2 C pz 6 1.314222 1 C s 109 1.228135 4 Cl s 45 1.093574 2 C py Vector 115 Occ=0.000000D+00 E= 2.510702D+00 MO Center= 6.2D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.851800 4 Cl s 72 3.708793 3 C s 14 2.966507 1 C s 46 2.333117 2 C pz 68 2.327104 3 C s 10 -2.103470 1 C s 40 -2.082872 2 C px 43 -2.063409 2 C s 126 -1.912824 5 H s 45 -1.696463 2 C py Vector 116 Occ=0.000000D+00 E= 2.532212D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823011 4 Cl dyy 118 -0.823010 4 Cl dzz 122 -0.721276 4 Cl dyy 124 0.721274 4 Cl dzz 114 -0.667905 4 Cl dxy 120 0.584371 4 Cl dxy 117 -0.533441 4 Cl dyz 136 0.522359 6 H s 146 -0.522361 7 H s 115 -0.485653 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590885D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.103256 2 C s 14 2.829494 1 C s 44 2.791272 2 C px 93 -2.758545 4 Cl s 68 -2.496156 3 C s 72 -2.045993 3 C s 82 1.980071 3 C dxx 166 -1.808925 9 H s 119 1.496404 4 Cl dxx 58 -1.417142 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603152D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.158327 6 H s 146 -2.158323 7 H s 12 -1.222048 1 C py 138 -0.922126 6 H s 148 0.922126 7 H s 135 -0.910897 6 H s 145 0.910896 7 H s 16 0.893119 1 C py 13 -0.888583 1 C pz 153 -0.693780 7 H py Vector 119 Occ=0.000000D+00 E= 2.750664D+00 MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.073729 4 Cl s 126 -3.131943 5 H s 14 -3.113833 1 C s 43 3.080775 2 C s 39 -1.856761 2 C s 6 1.678486 1 C s 121 1.517638 4 Cl dxz 57 1.286436 2 C dyz 92 -1.221349 4 Cl s 42 -1.195721 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808390D+00 MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806971 6 H s 146 -1.806969 7 H s 12 -1.066977 1 C py 37 -1.009808 2 C py 25 0.795916 1 C dxy 33 0.795148 2 C py 41 0.797672 2 C py 13 -0.775823 1 C pz 38 -0.734255 2 C pz 45 -0.662689 2 C py Vector 121 Occ=0.000000D+00 E= 2.842037D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.034316 3 C s 14 -4.808267 1 C s 156 4.561629 8 H s 43 -3.492969 2 C s 82 -2.969197 3 C dxx 44 -2.953372 2 C px 64 -2.851873 3 C s 10 2.655824 1 C s 46 2.558713 2 C pz 166 2.460195 9 H s Vector 122 Occ=0.000000D+00 E= 2.870614D+00 MO Center= 4.1D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.473385 3 C s 14 6.358036 1 C s 44 3.988526 2 C px 166 -3.058220 9 H s 156 -2.616950 8 H s 109 -2.546854 4 Cl s 68 2.435516 3 C s 43 2.371468 2 C s 39 -2.072117 2 C s 136 2.065265 6 H s Vector 123 Occ=0.000000D+00 E= 2.910590D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091734 3 C py 37 -0.903282 2 C py 62 -0.791358 3 C py 67 0.793826 3 C pz 38 -0.656797 2 C pz 33 0.583897 2 C py 63 -0.575414 3 C pz 83 -0.471344 3 C dxy 34 0.424564 2 C pz 85 -0.367727 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963214D+00 MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.721480 9 H s 40 3.651685 2 C px 69 -3.491874 3 C px 93 -3.466504 4 Cl s 10 3.000346 1 C s 156 -2.391532 8 H s 42 1.821656 2 C pz 39 -1.649388 2 C s 71 -1.492456 3 C pz 43 1.433745 2 C s Vector 125 Occ=0.000000D+00 E= 3.025798D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.301636 1 C s 43 -3.804351 2 C s 136 3.651841 6 H s 146 3.651843 7 H s 6 -3.473575 1 C s 126 3.376677 5 H s 166 3.304184 9 H s 64 -3.232033 3 C s 156 2.406491 8 H s 93 2.344048 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141192D+00 MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.811633 1 C s 40 2.571078 2 C px 93 -2.386944 4 Cl s 14 1.808015 1 C s 68 -1.760855 3 C s 72 -1.686037 3 C s 71 -1.431144 3 C pz 136 -1.432997 6 H s 146 -1.432895 7 H s 11 1.355559 1 C px Vector 127 Occ=0.000000D+00 E= 3.145806D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.851688 6 H s 146 -1.851761 7 H s 12 -1.207715 1 C py 25 0.972683 1 C dxy 13 -0.878145 1 C pz 77 0.765264 3 C dxy 8 -0.723373 1 C py 26 0.707259 1 C dxz 19 -0.560353 1 C dxy 78 0.556413 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173310D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.304358 2 C s 72 -3.556965 3 C s 39 -2.557454 2 C s 64 2.450679 3 C s 14 -2.154554 1 C s 68 -1.775280 3 C s 46 -1.605154 2 C pz 87 1.592303 3 C dzz 85 1.424418 3 C dyy 93 1.415737 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178776D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.842303 6 H s 146 -0.842367 7 H s 48 -0.584149 2 C dxy 79 0.559273 3 C dyy 81 -0.559275 3 C dzz 37 0.498571 2 C py 49 -0.424763 2 C dxz 38 0.362528 2 C pz 80 -0.362513 3 C dyz 135 -0.358269 6 H s Vector 130 Occ=0.000000D+00 E= 3.229987D+00 MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.925222 3 C dxy 25 0.920505 1 C dxy 19 -0.749957 1 C dxy 78 -0.672747 3 C dxz 26 0.669323 1 C dxz 136 0.631831 6 H s 146 -0.631808 7 H s 20 -0.545315 1 C dxz 83 0.510346 3 C dxy 27 0.417693 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260414D+00 MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.192310 2 C s 68 -3.896087 3 C s 14 -3.620430 1 C s 72 -2.777184 3 C s 126 -2.385649 5 H s 82 2.017917 3 C dxx 64 1.846916 3 C s 57 1.412848 2 C dyz 6 1.377748 1 C s 46 -1.342746 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277674D+00 MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.870199 1 C s 68 2.825933 3 C s 43 -2.554714 2 C s 10 2.538544 1 C s 93 -2.207539 4 Cl s 44 2.162314 2 C px 42 2.042875 2 C pz 40 1.953177 2 C px 69 -1.847369 3 C px 39 -1.754579 2 C s Vector 133 Occ=0.000000D+00 E= 3.405534D+00 MO Center= -7.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.412709 1 C s 72 6.818717 3 C s 43 -5.852111 2 C s 40 5.423969 2 C px 109 -3.111028 4 Cl s 14 3.061208 1 C s 46 3.028365 2 C pz 11 2.999260 1 C px 68 -2.574578 3 C s 45 -2.201995 2 C py Vector 134 Occ=0.000000D+00 E= 3.466520D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.053598 1 C dxy 8 1.015536 1 C py 26 -0.766098 1 C dxz 9 0.738425 1 C pz 48 -0.662957 2 C dxy 19 0.601136 1 C dxy 144 0.600515 6 H pz 136 -0.594237 6 H s 146 0.594232 7 H s 153 0.594918 7 H py Vector 135 Occ=0.000000D+00 E= 3.504499D+00 MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.632709 3 C s 44 -3.206360 2 C px 14 -2.918568 1 C s 68 -2.821495 3 C s 166 -2.536666 9 H s 69 2.087945 3 C px 64 1.957787 3 C s 65 1.887051 3 C px 6 -1.810819 1 C s 136 1.727919 6 H s Vector 136 Occ=0.000000D+00 E= 3.507935D+00 MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.726074 3 C s 10 4.639640 1 C s 43 -3.876467 2 C s 68 -3.085234 3 C s 40 2.806762 2 C px 6 -2.706735 1 C s 11 2.653728 1 C px 42 -1.929053 2 C pz 29 -1.910549 1 C dzz 46 1.888984 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564440D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.609366 2 C dxy 12 1.503177 1 C py 25 1.205923 1 C dxy 55 1.170210 2 C dxz 13 1.093003 1 C pz 136 -1.091723 6 H s 146 1.091717 7 H s 48 -0.906786 2 C dxy 26 0.876855 1 C dxz 19 -0.757142 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573228D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.329820 1 C s 72 -3.231045 3 C s 126 3.132489 5 H s 156 -3.140835 8 H s 64 2.798365 3 C s 44 2.519988 2 C px 9 2.033792 1 C pz 10 1.971802 1 C s 43 1.979113 2 C s 109 -1.980950 4 Cl s Vector 139 Occ=0.000000D+00 E= 3.614539D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.922740 2 C s 68 -4.425312 3 C s 43 -4.220201 2 C s 72 3.017727 3 C s 42 -2.975768 2 C pz 53 2.609533 2 C dxx 6 -2.506442 1 C s 10 -2.402333 1 C s 24 -2.191279 1 C dxx 69 2.182973 3 C px Vector 140 Occ=0.000000D+00 E= 3.621734D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173660 6 H s 146 -3.173622 7 H s 8 -2.577471 1 C py 9 -1.874150 1 C pz 12 -1.882307 1 C py 13 -1.368669 1 C pz 153 -1.346307 7 H py 27 1.320217 1 C dyy 29 -1.320240 1 C dzz 144 -1.297156 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672689D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.788364 8 H s 64 4.547338 3 C s 43 3.304820 2 C s 72 -3.183667 3 C s 166 -3.001182 9 H s 82 2.734905 3 C dxx 87 2.552386 3 C dzz 86 -2.342916 3 C dyz 126 -2.134515 5 H s 53 -2.093338 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689533D+00 MO Center= 2.3D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.981582 2 C dxy 48 -0.760633 2 C dxy 56 0.740995 2 C dyy 58 -0.740993 2 C dzz 55 0.713727 2 C dxz 70 -0.668870 3 C py 50 -0.628867 2 C dyy 52 0.628867 2 C dzz 49 -0.553072 2 C dxz 25 0.541083 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.789992D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.050523 2 C s 14 3.005567 1 C s 84 -2.655170 3 C dxz 156 2.571242 8 H s 72 1.971438 3 C s 83 1.930635 3 C dxy 67 1.716169 3 C pz 55 1.544622 2 C dxz 6 -1.529177 1 C s 26 1.485190 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812483D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719285 7 H pz 140 0.664909 6 H py 130 -0.588178 5 H py 154 -0.529645 7 H pz 143 -0.493420 6 H py 133 0.450373 5 H py 131 -0.427679 5 H pz 134 0.327478 5 H pz 141 -0.281440 6 H pz 41 0.196852 2 C py Vector 145 Occ=0.000000D+00 E= 3.821216D+00 MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.764747 1 C s 44 4.908370 2 C px 72 -3.426236 3 C s 28 -2.244925 1 C dyz 68 2.052949 3 C s 6 -2.025254 1 C s 40 -1.974901 2 C px 75 -1.855568 3 C pz 158 -1.784297 8 H s 53 1.733502 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888260D+00 MO Center= -8.0D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.035159 2 C s 166 -3.807751 9 H s 72 -3.555291 3 C s 82 3.194297 3 C dxx 65 2.304277 3 C px 39 -1.815319 2 C s 55 -1.784287 2 C dxz 14 -1.751560 1 C s 40 1.593522 2 C px 172 1.403496 9 H px Vector 147 Occ=0.000000D+00 E= 3.954113D+00 MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.682589 1 C dxy 139 0.629023 6 H px 149 -0.629022 7 H px 8 -0.554906 1 C py 160 0.522755 8 H py 26 0.496328 1 C dxz 19 -0.473359 1 C dxy 136 0.461379 6 H s 146 -0.461386 7 H s 142 -0.433120 6 H px Vector 148 Occ=0.000000D+00 E= 3.976181D+00 MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.775587 9 H py 173 -0.618909 9 H py 171 0.563949 9 H pz 160 0.466665 8 H py 174 -0.450024 9 H pz 77 -0.401084 3 C dxy 83 0.391933 3 C dxy 163 -0.384843 8 H py 70 0.374265 3 C py 161 0.339322 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009589D+00 MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706690 3 C dxy 83 -0.697647 3 C dxy 160 0.604340 8 H py 163 -0.549171 8 H py 78 0.513850 3 C dxz 170 -0.509981 9 H py 84 -0.507276 3 C dxz 173 0.475572 9 H py 161 0.439428 8 H pz 164 -0.399312 8 H pz Vector 150 Occ=0.000000D+00 E= 4.017034D+00 MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.548090 3 C s 14 -2.685835 1 C s 39 1.853024 2 C s 46 1.773701 2 C pz 44 -1.365148 2 C px 45 -1.289700 2 C py 109 -1.133762 4 Cl s 43 -1.089938 2 C s 53 -1.013193 2 C dxx 68 -0.943764 3 C s Vector 151 Occ=0.000000D+00 E= 4.052978D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.673290 1 C s 39 -3.138976 2 C s 68 2.344551 3 C s 156 -1.493319 8 H s 126 -1.391542 5 H s 40 -1.384394 2 C px 11 -1.343943 1 C px 7 -1.221709 1 C px 72 -1.151163 3 C s 137 -1.155607 6 H s Vector 152 Occ=0.000000D+00 E= 4.114434D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772062 1 C py 130 0.771731 5 H py 133 -0.764988 5 H py 13 0.561386 1 C pz 131 0.561146 5 H pz 134 -0.556245 5 H pz 8 -0.515764 1 C py 27 0.499282 1 C dyy 29 -0.499278 1 C dzz 19 0.486530 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146155D+00 MO Center= -1.6D+00, 9.8D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.885287 3 C s 39 1.769592 2 C s 14 -1.153941 1 C s 28 -1.151229 1 C dyz 55 -1.065308 2 C dxz 82 1.068860 3 C dxx 71 -1.036269 3 C pz 42 -0.976789 2 C pz 13 0.922734 1 C pz 40 0.838850 2 C px Vector 154 Occ=0.000000D+00 E= 4.159730D+00 MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.795937 2 C s 68 -2.976779 3 C s 55 2.114254 2 C dxz 54 -1.537323 2 C dxy 166 1.474444 9 H s 82 -1.426023 3 C dxx 14 1.290208 1 C s 72 -1.266828 3 C s 69 1.225343 3 C px 57 -1.178934 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182829D+00 MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.438683 3 C s 64 -2.748061 3 C s 39 -2.699714 2 C s 82 -2.698919 3 C dxx 166 2.132361 9 H s 57 -2.094231 2 C dyz 14 -1.685485 1 C s 43 1.541686 2 C s 58 1.531468 2 C dzz 126 1.388975 5 H s Vector 156 Occ=0.000000D+00 E= 4.263985D+00 MO Center= -1.3D+00, 2.5D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.476655 2 C s 10 3.281229 1 C s 93 -2.463255 4 Cl s 68 2.095127 3 C s 166 -2.012251 9 H s 82 1.708974 3 C dxx 11 1.556642 1 C px 42 1.474975 2 C pz 57 1.436815 2 C dyz 72 1.401407 3 C s Vector 157 Occ=0.000000D+00 E= 4.478950D+00 MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.694720 2 C s 72 4.504577 3 C s 14 4.464676 1 C s 109 -3.460175 4 Cl s 68 -3.424466 3 C s 39 3.180386 2 C s 93 2.549028 4 Cl s 46 2.471096 2 C pz 156 2.057276 8 H s 10 1.794384 1 C s Vector 158 Occ=0.000000D+00 E= 4.593817D+00 MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.086520 4 Cl s 92 6.288472 4 Cl s 14 6.070874 1 C s 109 -5.745829 4 Cl s 119 -3.976901 4 Cl dxx 122 -3.867281 4 Cl dyy 124 -3.842882 4 Cl dzz 91 -3.415555 4 Cl s 44 3.009990 2 C px 116 -2.938703 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771689D+00 MO Center= -5.8D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.512600 4 Cl s 109 -2.802166 4 Cl s 14 -2.738604 1 C s 43 2.523876 2 C s 6 -2.493236 1 C s 53 2.493305 2 C dxx 64 -2.308917 3 C s 82 -2.271209 3 C dxx 166 2.277841 9 H s 35 2.221124 2 C s Vector 160 Occ=0.000000D+00 E= 5.067821D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.138510 1 C s 44 3.314195 2 C px 109 -2.300081 4 Cl s 72 -2.215215 3 C s 73 -1.667760 3 C px 167 1.360235 9 H s 65 1.334987 3 C px 93 1.330331 4 Cl s 75 -1.207975 3 C pz 157 -1.112630 8 H s Vector 161 Occ=0.000000D+00 E= 5.070703D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165561 1 C py 136 -0.873501 6 H s 146 0.873504 7 H s 150 0.859618 7 H py 9 0.847500 1 C pz 141 0.798049 6 H pz 19 -0.738565 1 C dxy 21 -0.598473 1 C dyy 23 0.598472 1 C dzz 20 -0.537025 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106255D+00 MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689715 2 C s 14 -2.886065 1 C s 36 2.028496 2 C px 67 -1.984209 3 C pz 44 -1.963195 2 C px 39 -1.941165 2 C s 35 1.712195 2 C s 72 -1.633225 3 C s 38 -1.526423 2 C pz 84 1.456816 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.210108D+00 MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.702453 2 C s 14 -1.855032 1 C s 55 -1.843698 2 C dxz 57 1.542447 2 C dyz 82 1.515322 3 C dxx 126 -1.404589 5 H s 44 -1.357423 2 C px 9 -1.343179 1 C pz 54 1.340597 2 C dxy 39 -1.289413 2 C s Vector 164 Occ=0.000000D+00 E= 8.662408D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.839570 2 C s 39 -5.121087 2 C s 64 -5.088899 3 C s 35 -4.764475 2 C s 72 -3.418931 3 C s 14 -3.330477 1 C s 68 -3.030249 3 C s 47 2.376472 2 C dxx 50 2.364289 2 C dyy 52 2.354682 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849295D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.428235 1 C s 6 6.471021 1 C s 14 3.604711 1 C s 21 -3.114398 1 C dyy 23 -3.110626 1 C dzz 18 -3.074362 1 C dxx 43 -2.869479 2 C s 29 -2.480928 1 C dzz 27 -2.440610 1 C dyy 24 -2.397022 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969917D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455737 2 C s 68 -6.145912 3 C s 64 -4.449266 3 C s 35 4.096724 2 C s 43 -3.268627 2 C s 72 3.068718 3 C s 10 -2.689581 1 C s 79 2.291084 3 C dyy 81 2.291302 3 C dzz 76 2.272554 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440502D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.273295 4 Cl s 92 4.877749 4 Cl s 90 -3.143874 4 Cl s 109 -3.086284 4 Cl s 113 -2.629260 4 Cl dxx 116 -2.632488 4 Cl dyy 118 -2.633029 4 Cl dzz 14 2.283925 1 C s 119 -2.086920 4 Cl dxx 122 -2.072495 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596985D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789285 4 Cl py 95 2.764682 4 Cl py 99 2.028154 4 Cl pz 96 2.010264 4 Cl pz 101 -1.973070 4 Cl py 102 -1.434665 4 Cl pz 104 1.049718 4 Cl py 105 0.763274 4 Cl pz 107 -0.509262 4 Cl py 108 -0.370296 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625975D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.993631 3 C s 97 -3.095638 4 Cl px 94 -3.076538 4 Cl px 14 -2.923692 1 C s 43 -2.580328 2 C s 44 -2.379474 2 C px 100 2.239984 4 Cl px 46 1.803895 2 C pz 45 -1.311654 2 C py 103 -1.292552 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747773D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.591970 4 Cl pz 99 2.578618 4 Cl pz 10 2.390791 1 C s 102 -2.068032 4 Cl pz 43 -1.888582 2 C s 95 -1.884682 4 Cl py 98 -1.874973 4 Cl py 105 1.693626 4 Cl pz 94 1.633308 4 Cl px 97 1.625097 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478334D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.358482 2 C s 64 -5.368013 3 C s 39 -4.833134 2 C s 68 -4.778243 3 C s 14 -4.079700 1 C s 60 3.341629 3 C s 35 -3.187124 2 C s 72 -2.809169 3 C s 31 2.717554 2 C s 6 -2.103416 1 C s Vector 172 Occ=0.000000D+00 E= 3.551453D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.878400 1 C s 6 5.729203 1 C s 2 -4.396741 1 C s 14 3.018533 1 C s 29 -2.730962 1 C dzz 21 -2.694386 1 C dyy 23 -2.686315 1 C dzz 18 -2.647145 1 C dxx 24 -2.652090 1 C dxx 27 -2.641562 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580920D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.648065 2 C s 68 -6.802125 3 C s 43 -5.569565 2 C s 72 4.461157 3 C s 35 4.341133 2 C s 31 -3.605605 2 C s 64 -3.117259 3 C s 60 2.826718 3 C s 53 -2.522285 2 C dxx 56 -2.479630 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766029 4 Cl s 88 -1.555287 4 Cl s 93 1.187929 4 Cl s 92 1.091604 4 Cl s 91 0.776991 4 Cl s 109 -0.712277 4 Cl s 113 -0.622719 4 Cl dxx 116 -0.623293 4 Cl dyy 118 -0.623392 4 Cl dzz center of mass -------------- x = 0.11244609 y = -0.08304655 z = 0.11421284 moments of inertia (a.u.) ------------------ 314.224352697332 44.818233927177 -61.637651243104 44.818233927177 438.723358954621 144.162405742613 -61.637651243104 144.162405742613 345.283161960915 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.444172 -0.062166 -0.062166 -0.319839 1 0 1 0 0.296877 0.039921 0.039921 0.217034 1 0 0 1 -0.408289 -0.054911 -0.054911 -0.298468 2 2 0 0 -22.057542 -82.780313 -82.780313 143.503083 2 1 1 0 0.095918 10.690915 10.690915 -21.285912 2 1 0 1 -0.131917 -14.703003 -14.703003 29.274090 2 0 2 0 -24.117210 -43.544644 -43.544644 62.972078 2 0 1 1 -0.972232 39.016868 39.016868 -79.005968 2 0 0 2 -23.487048 -68.833790 -68.833790 114.180532 Line search: step= 1.00 grad=-3.0D-06 hess= 1.3D-06 energy= -577.262030 mode=accept new step= 1.00 predicted energy= -577.262030 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "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 -1.62388974 0.21041830 -0.28938383 2 C 6.0000 -0.14056757 0.26189235 -0.36017563 3 C 6.0000 0.58691231 0.91165393 -1.25378190 4 Cl 17.0000 0.65616994 -0.65569331 0.90176364 5 H 1.0000 -2.06021958 0.79771593 -1.09708165 6 H 1.0000 -1.97825751 0.60362892 0.66540865 7 H 1.0000 -1.97825717 -0.81909172 -0.36908707 8 H 1.0000 0.09107124 1.47753261 -2.03202531 9 H 1.0000 1.66679243 0.89806272 -1.23509088 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 149.4080987544 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.3198391555 0.2170342557 -0.2984681309 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 13.9 Time prior to 1st pass: 13.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620302524 -7.27D+02 3.45D-06 2.34D-08 14.1 d= 0,ls=0.0,diis 2 -577.2620302466 5.81D-09 1.78D-06 6.81D-08 14.4 Total DFT energy = -577.262030246591 One electron energy = -1088.587381165224 Coulomb energy = 407.984570749970 Exchange-Corr. energy = -46.067318585769 Nuclear repulsion energy = 149.408098754432 Numeric. integr. density = 39.999996994445 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017285D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029831D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057582 2 C s 43 -0.051009 2 C s 72 0.028441 3 C s Vector 3 Occ=2.000000D+00 E=-1.023550D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052193 1 C s 6 0.029537 1 C s Vector 4 Occ=2.000000D+00 E=-1.022800D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455122 3 C s 68 0.049263 3 C s 64 0.031060 3 C s Vector 5 Occ=2.000000D+00 E=-9.538077D+00 MO Center= 6.6D-01, -6.5D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328080 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274567D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886053 4 Cl pz 95 -0.644270 4 Cl py 94 0.561186 4 Cl px 99 0.237910 4 Cl pz 98 -0.172990 4 Cl py 97 0.150680 4 Cl px 102 0.039051 4 Cl pz 101 -0.028395 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265614D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996027 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042995 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265106D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096079 4 Cl px 96 -0.454120 4 Cl pz 95 0.330200 4 Cl py 97 0.294222 4 Cl px 99 -0.121901 4 Cl pz 98 0.088637 4 Cl py 100 0.047262 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.055526D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511432 4 Cl s 35 0.297448 2 C s 91 -0.286637 4 Cl s 93 0.189887 4 Cl s 90 -0.155522 4 Cl s 109 0.131784 4 Cl s 6 0.129660 1 C s 64 0.129978 3 C s 14 -0.128146 1 C s 31 -0.106042 2 C s Vector 10 Occ=2.000000D+00 E=-7.917779D-01 MO Center= -1.6D-01, 9.8D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460476 4 Cl s 91 -0.254138 4 Cl s 6 -0.236935 1 C s 64 -0.215600 3 C s 35 -0.208923 2 C s 93 0.188887 4 Cl s 90 -0.137960 4 Cl s 14 -0.135227 1 C s 109 0.121911 4 Cl s 2 0.088926 1 C s Vector 11 Occ=2.000000D+00 E=-7.324504D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331703 1 C s 64 -0.327479 3 C s 36 -0.122587 2 C px 2 -0.119630 1 C s 72 -0.119462 3 C s 60 0.114860 3 C s 10 0.100893 1 C s 68 -0.095675 3 C s 32 -0.084795 2 C px 1 -0.079703 1 C s Vector 12 Occ=2.000000D+00 E=-5.669241D-01 MO Center= 5.0D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338583 2 C s 64 -0.207347 3 C s 92 -0.200664 4 Cl s 93 -0.150646 4 Cl s 105 -0.125689 4 Cl pz 7 0.124637 1 C px 6 -0.119054 1 C s 91 0.114647 4 Cl s 156 -0.108972 8 H s 31 -0.104123 2 C s Vector 13 Occ=2.000000D+00 E=-4.966952D-01 MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190710 3 C px 166 0.182342 9 H s 105 -0.157906 4 Cl pz 93 -0.147218 4 Cl s 61 0.138641 3 C px 92 -0.123710 4 Cl s 38 0.116466 2 C pz 104 0.114817 4 Cl py 165 0.112232 9 H s 9 0.105164 1 C pz Vector 14 Occ=2.000000D+00 E=-4.725071D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.231471 3 C s 36 0.177123 2 C px 67 0.172965 3 C pz 156 -0.164774 8 H s 7 -0.162962 1 C px 103 0.151060 4 Cl px 126 0.129043 5 H s 66 -0.125766 3 C py 32 0.121825 2 C px 63 0.121584 3 C pz Vector 15 Occ=2.000000D+00 E=-4.533906D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211170 1 C py 136 0.184263 6 H s 146 -0.184263 7 H s 9 0.153547 1 C pz 4 0.145114 1 C py 12 0.123944 1 C py 135 0.121271 6 H s 145 -0.121271 7 H s 37 0.120395 2 C py 5 0.105516 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077365D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.201337 5 H s 9 0.195762 1 C pz 8 -0.142343 1 C py 65 -0.142630 3 C px 5 0.136226 1 C pz 125 -0.129532 5 H s 136 0.125354 6 H s 146 0.125354 7 H s 166 -0.125740 9 H s 13 0.120903 1 C pz Vector 17 Occ=2.000000D+00 E=-3.897037D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.234235 4 Cl pz 104 -0.170317 4 Cl py 156 -0.160088 8 H s 7 0.158007 1 C px 36 -0.152045 2 C px 65 0.150082 3 C px 96 -0.150217 4 Cl pz 14 0.137548 1 C s 166 0.135158 9 H s 102 0.111057 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.607118D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369555 4 Cl py 105 0.268712 4 Cl pz 95 -0.222413 4 Cl py 107 0.212577 4 Cl py 96 -0.161722 4 Cl pz 101 0.162392 4 Cl py 108 0.154569 4 Cl pz 102 0.118079 4 Cl pz 37 0.114215 2 C py 8 -0.104998 1 C py Vector 19 Occ=2.000000D+00 E=-3.233410D-01 MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623431 3 C s 103 0.500409 4 Cl px 106 0.330565 4 Cl px 14 -0.311122 1 C s 94 -0.304045 4 Cl px 44 -0.263868 2 C px 43 -0.241425 2 C s 100 0.226467 4 Cl px 46 0.205836 2 C pz 105 -0.192463 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.700125D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262448 4 Cl py 66 -0.215649 3 C py 105 0.190832 4 Cl pz 107 0.189066 4 Cl py 70 -0.187041 3 C py 37 -0.175721 2 C py 67 -0.156803 3 C pz 95 -0.155433 4 Cl py 41 -0.145339 2 C py 62 -0.138333 3 C py Vector 21 Occ=0.000000D+00 E=-7.435567D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.689933 2 C py 74 -0.604724 3 C py 46 0.501678 2 C pz 138 -0.479103 6 H s 148 0.479107 7 H s 75 -0.439700 3 C pz 41 0.362964 2 C py 70 -0.285926 3 C py 42 0.263919 2 C pz 37 0.240800 2 C py Vector 22 Occ=0.000000D+00 E=-3.360779D-04 MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.343241 1 C s 43 -4.167421 2 C s 72 1.853842 3 C s 158 -1.302774 8 H s 128 -1.194800 5 H s 44 1.125240 2 C px 138 -1.022350 6 H s 148 -1.022347 7 H s 15 0.579024 1 C px 168 -0.559617 9 H s Vector 23 Occ=0.000000D+00 E= 2.215620D-02 MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.740372 2 C s 72 -2.575125 3 C s 158 2.408163 8 H s 109 -1.924055 4 Cl s 14 1.602962 1 C s 138 -1.568832 6 H s 148 -1.568832 7 H s 73 1.188233 3 C px 168 -1.046939 9 H s 128 0.810565 5 H s Vector 24 Occ=0.000000D+00 E= 2.555997D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.020021 1 C s 168 3.719934 9 H s 72 -3.148800 3 C s 44 3.113511 2 C px 109 -2.151188 4 Cl s 73 -2.066683 3 C px 43 -2.051823 2 C s 128 -1.555402 5 H s 46 1.085363 2 C pz 15 0.906429 1 C px Vector 25 Occ=0.000000D+00 E= 3.434617D-02 MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.027632 1 C s 109 -7.320586 4 Cl s 44 6.337807 2 C px 43 -5.668269 2 C s 46 4.534960 2 C pz 72 4.535857 3 C s 73 -4.085588 3 C px 158 -3.589144 8 H s 45 -3.297480 2 C py 168 2.735904 9 H s Vector 26 Occ=0.000000D+00 E= 4.795435D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.469380 6 H s 148 -3.469398 7 H s 16 -1.067151 1 C py 17 -0.775932 1 C pz 45 0.311097 2 C py 46 0.226139 2 C pz 137 -0.212074 6 H s 147 0.212062 7 H s 70 -0.143434 3 C py 41 0.114502 2 C py Vector 27 Occ=0.000000D+00 E= 5.652935D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.208352 2 C s 14 -6.021838 1 C s 158 -4.513823 8 H s 128 4.093189 5 H s 168 3.755277 9 H s 72 -3.115279 3 C s 15 -1.908322 1 C px 75 -1.704971 3 C pz 73 -1.534313 3 C px 17 1.415319 1 C pz Vector 28 Occ=0.000000D+00 E= 6.288733D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.056727 2 C s 72 -15.863367 3 C s 14 -10.929845 1 C s 46 -6.312393 2 C pz 109 5.890776 4 Cl s 45 4.589889 2 C py 73 4.188499 3 C px 15 -3.354719 1 C px 44 -3.130756 2 C px 128 -2.385616 5 H s Vector 29 Occ=0.000000D+00 E= 8.549227D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.872782 3 C s 46 5.680683 2 C pz 14 -4.982636 1 C s 109 -4.381029 4 Cl s 45 -4.130552 2 C py 128 -3.536747 5 H s 17 -3.300888 1 C pz 44 -2.796588 2 C px 16 2.400145 1 C py 73 -1.807441 3 C px Vector 30 Occ=0.000000D+00 E= 8.916306D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.521512 6 H s 148 -2.521533 7 H s 16 -2.036111 1 C py 17 -1.480482 1 C pz 74 -1.201090 3 C py 45 1.164964 2 C py 75 -0.873364 3 C pz 46 0.847013 2 C pz 137 0.751198 6 H s 147 -0.751208 7 H s Vector 31 Occ=0.000000D+00 E= 9.771194D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.574189 1 C py 17 1.144627 1 C pz 111 -1.009870 4 Cl py 112 -0.734303 4 Cl pz 138 -0.662794 6 H s 148 0.662801 7 H s 45 -0.529429 2 C py 137 -0.500137 6 H s 147 0.500141 7 H s 107 0.487327 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095375D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.116329 1 C s 72 -18.139827 3 C s 44 15.862669 2 C px 43 -9.420182 2 C s 158 -7.622158 8 H s 15 7.575891 1 C px 75 -6.002210 3 C pz 46 -5.402498 2 C pz 168 4.639787 9 H s 74 4.364342 3 C py Vector 33 Occ=0.000000D+00 E= 1.148789D-01 MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.209275 2 C s 72 -27.164320 3 C s 44 8.696125 2 C px 75 -5.871731 3 C pz 128 5.029497 5 H s 46 -4.566979 2 C pz 109 -4.527158 4 Cl s 73 4.340582 3 C px 74 4.269475 3 C py 45 3.320764 2 C py Vector 34 Occ=0.000000D+00 E= 1.294406D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.171245 1 C s 44 5.582060 2 C px 109 -4.105344 4 Cl s 138 -3.721275 6 H s 148 -3.721363 7 H s 168 -2.239127 9 H s 75 -2.173806 3 C pz 128 -1.785489 5 H s 46 1.643853 2 C pz 74 1.580635 3 C py Vector 35 Occ=0.000000D+00 E= 1.347912D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.801867 6 H s 148 -4.801844 7 H s 16 -3.998592 1 C py 17 -2.907416 1 C pz 45 1.476480 2 C py 111 -1.435625 4 Cl py 137 1.227752 6 H s 147 -1.227760 7 H s 46 1.073448 2 C pz 112 -1.043903 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395517D-01 MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.367821 1 C s 72 -13.103038 3 C s 15 5.061547 1 C px 44 3.867733 2 C px 73 2.996322 3 C px 75 -2.620855 3 C pz 46 -2.046323 2 C pz 74 1.905694 3 C py 68 1.591195 3 C s 43 -1.574528 2 C s Vector 37 Occ=0.000000D+00 E= 1.511666D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.395719 3 C s 44 -11.426529 2 C px 14 -11.216678 1 C s 43 -10.951140 2 C s 109 9.873504 4 Cl s 168 -7.385564 9 H s 73 6.009237 3 C px 75 5.592117 3 C pz 46 -4.740948 2 C pz 74 -4.066163 3 C py Vector 38 Occ=0.000000D+00 E= 1.551869D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.102060 8 H s 44 -5.243793 2 C px 72 -5.001465 3 C s 75 4.638209 3 C pz 43 4.247871 2 C s 74 -3.372535 3 C py 46 -3.162675 2 C pz 14 -3.113007 1 C s 15 -2.366913 1 C px 45 2.299621 2 C py Vector 39 Occ=0.000000D+00 E= 1.584397D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.754786 2 C py 46 3.457728 2 C pz 74 -2.068304 3 C py 75 -1.503936 3 C pz 111 -1.482952 4 Cl py 16 -1.242302 1 C py 112 -1.078163 4 Cl pz 138 -1.015606 6 H s 148 1.015679 7 H s 17 -0.903521 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591475D-01 MO Center= -2.9D-01, 3.4D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.398576 3 C px 43 8.400731 2 C s 14 -8.216934 1 C s 44 -7.682844 2 C px 109 7.247081 4 Cl s 72 -7.175504 3 C s 168 -7.207547 9 H s 46 -6.241323 2 C pz 128 6.023062 5 H s 45 4.538503 2 C py Vector 41 Occ=0.000000D+00 E= 1.680255D-01 MO Center= -3.8D-01, 5.0D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.831861 2 C s 72 -19.938763 3 C s 128 9.316546 5 H s 158 -9.195478 8 H s 44 8.221933 2 C px 75 -7.423450 3 C pz 46 -6.664413 2 C pz 17 5.656647 1 C pz 74 5.397753 3 C py 45 4.845857 2 C py Vector 42 Occ=0.000000D+00 E= 1.867328D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.729726 3 C s 43 -25.186987 2 C s 46 7.833140 2 C pz 44 -7.133365 2 C px 45 -5.695650 2 C py 75 4.141090 3 C pz 128 -3.491704 5 H s 74 -3.011083 3 C py 168 -2.377563 9 H s 157 -2.254201 8 H s Vector 43 Occ=0.000000D+00 E= 1.911700D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.026877 6 H s 148 -4.026853 7 H s 16 -2.258897 1 C py 45 2.101883 2 C py 137 -2.035901 6 H s 147 2.035906 7 H s 17 -1.642390 1 C pz 46 1.527678 2 C pz 12 1.477269 1 C py 13 1.074178 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027780D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -60.795031 2 C s 14 56.623472 1 C s 72 30.623677 3 C s 44 24.963695 2 C px 109 -22.387382 4 Cl s 46 16.850656 2 C pz 15 13.037390 1 C px 45 -12.252449 2 C py 73 -11.448323 3 C px 158 -5.452792 8 H s Vector 45 Occ=0.000000D+00 E= 2.228247D-01 MO Center= 4.1D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 99.099800 3 C s 14 -68.308691 1 C s 44 -45.456481 2 C px 46 28.928231 2 C pz 43 -28.511418 2 C s 45 -21.034368 2 C py 75 17.427589 3 C pz 15 -16.840095 1 C px 74 -12.672000 3 C py 73 -10.033651 3 C px Vector 46 Occ=0.000000D+00 E= 2.370231D-01 MO Center= 1.8D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.782611 3 C s 43 -45.670592 2 C s 44 -32.341070 2 C px 14 -27.816858 1 C s 75 13.895390 3 C pz 109 13.714097 4 Cl s 46 10.201056 2 C pz 74 -10.103657 3 C py 15 -8.004146 1 C px 45 -7.417421 2 C py Vector 47 Occ=0.000000D+00 E= 2.456807D-01 MO Center= -7.4D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.830500 2 C s 109 -20.204004 4 Cl s 72 -10.104722 3 C s 44 5.383086 2 C px 112 4.627083 4 Cl pz 73 4.197462 3 C px 158 3.994570 8 H s 93 3.722158 4 Cl s 46 3.642831 2 C pz 168 -3.465684 9 H s Vector 48 Occ=0.000000D+00 E= 2.987006D-01 MO Center= -1.4D+00, 2.7D-02, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.266247 1 C s 109 -11.435447 4 Cl s 10 5.971401 1 C s 46 5.851148 2 C pz 137 -5.318391 6 H s 147 -5.318395 7 H s 72 5.128284 3 C s 39 -4.283947 2 C s 45 -4.254521 2 C py 127 -3.601005 5 H s Vector 49 Occ=0.000000D+00 E= 3.399799D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.894944 1 C s 44 12.950213 2 C px 109 -9.037151 4 Cl s 43 -8.867965 2 C s 73 -8.626249 3 C px 46 5.707782 2 C pz 10 5.164235 1 C s 168 4.438992 9 H s 45 -4.150265 2 C py 40 4.066754 2 C px Vector 50 Occ=0.000000D+00 E= 3.569372D-01 MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.157561 1 C s 44 24.116482 2 C px 109 -12.440514 4 Cl s 72 -10.269823 3 C s 39 -9.199727 2 C s 73 -9.160408 3 C px 75 -9.047948 3 C pz 158 -8.965693 8 H s 68 6.879414 3 C s 74 6.578975 3 C py Vector 51 Occ=0.000000D+00 E= 4.126450D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.698202 1 C py 137 -1.551322 6 H s 147 1.551272 7 H s 17 1.234773 1 C pz 138 -1.150862 6 H s 148 1.150843 7 H s 136 0.692878 6 H s 146 -0.692877 7 H s 45 -0.594185 2 C py 120 0.499946 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155654D-01 MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.739044 3 C s 14 -24.025717 1 C s 44 -17.475221 2 C px 43 -9.907600 2 C s 68 9.741525 3 C s 46 9.450075 2 C pz 45 -6.871355 2 C py 10 -5.578697 1 C s 75 3.999805 3 C pz 15 -3.488693 1 C px Vector 53 Occ=0.000000D+00 E= 4.191319D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.105544 3 C s 43 -6.560846 2 C s 44 -5.291323 2 C px 73 4.497712 3 C px 158 4.517126 8 H s 168 -4.407966 9 H s 93 -4.187016 4 Cl s 75 4.116906 3 C pz 46 3.440396 2 C pz 10 3.418796 1 C s Vector 54 Occ=0.000000D+00 E= 4.312451D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.774820 2 C s 72 -22.690480 3 C s 14 -14.277241 1 C s 46 -8.050058 2 C pz 39 -5.961420 2 C s 45 5.853390 2 C py 73 5.737951 3 C px 109 5.663170 4 Cl s 44 -2.584823 2 C px 35 2.460417 2 C s Vector 55 Occ=0.000000D+00 E= 4.481413D-01 MO Center= -9.8D-01, 3.7D-02, -5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.095571 1 C py 17 1.523680 1 C pz 138 -1.447801 6 H s 148 1.447846 7 H s 137 -1.344582 6 H s 147 1.344593 7 H s 45 -1.123775 2 C py 46 -0.817150 2 C pz 136 0.685905 6 H s 146 -0.685921 7 H s Vector 56 Occ=0.000000D+00 E= 4.512615D-01 MO Center= 2.6D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.036664 4 Cl py 111 -0.953083 4 Cl py 108 0.753770 4 Cl pz 112 -0.692993 4 Cl pz 45 0.593859 2 C py 136 0.517660 6 H s 146 -0.517653 7 H s 120 0.495669 4 Cl dxy 46 0.431904 2 C pz 12 -0.417303 1 C py Vector 57 Occ=0.000000D+00 E= 4.516601D-01 MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.560493 2 C s 14 14.292689 1 C s 10 9.843597 1 C s 44 5.551698 2 C px 46 4.144848 2 C pz 109 -3.956891 4 Cl s 72 3.289575 3 C s 45 -3.013814 2 C py 6 -2.986705 1 C s 128 -2.897809 5 H s Vector 58 Occ=0.000000D+00 E= 4.771533D-01 MO Center= -1.2D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.741810 1 C s 43 -11.765382 2 C s 44 10.885078 2 C px 39 8.441943 2 C s 72 -6.486743 3 C s 10 -6.415032 1 C s 109 -5.910983 4 Cl s 15 4.653213 1 C px 35 -2.794618 2 C s 6 2.218537 1 C s Vector 59 Occ=0.000000D+00 E= 4.842872D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.353703 4 Cl py 108 0.984331 4 Cl pz 137 0.827507 6 H s 147 -0.827494 7 H s 111 -0.783410 4 Cl py 104 -0.646146 4 Cl py 112 -0.569630 4 Cl pz 105 -0.469831 4 Cl pz 70 0.407578 3 C py 12 -0.396205 1 C py Vector 60 Occ=0.000000D+00 E= 4.897948D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.310482 2 C s 72 -12.500731 3 C s 14 -6.813415 1 C s 109 -5.741436 4 Cl s 168 4.970940 9 H s 73 -3.840940 3 C px 44 3.322000 2 C px 39 2.904354 2 C s 75 -2.642240 3 C pz 167 2.509864 9 H s Vector 61 Occ=0.000000D+00 E= 5.115770D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.588052 1 C s 43 -7.707190 2 C s 44 7.060376 2 C px 15 3.474989 1 C px 10 3.171462 1 C s 158 -3.129691 8 H s 68 -3.097712 3 C s 128 2.783855 5 H s 109 -2.749781 4 Cl s 167 -1.882403 9 H s Vector 62 Occ=0.000000D+00 E= 5.365391D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.044872 3 C s 43 25.272702 2 C s 14 -10.100548 1 C s 109 10.019496 4 Cl s 46 -9.930897 2 C pz 39 -8.786525 2 C s 45 7.221002 2 C py 73 5.017786 3 C px 68 4.020318 3 C s 128 3.968374 5 H s Vector 63 Occ=0.000000D+00 E= 5.464324D-01 MO Center= 4.1D-01, 9.3D-01, -1.3D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.721261 2 C s 14 -15.466325 1 C s 68 -10.887931 3 C s 44 -6.385993 2 C px 10 -5.947654 1 C s 72 -4.734188 3 C s 15 -3.962351 1 C px 64 3.857448 3 C s 73 3.806791 3 C px 46 -3.421224 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464330D-01 MO Center= -1.2D-01, 4.8D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.911586 2 C py 16 -0.808052 1 C py 148 -0.797191 7 H s 138 0.770829 6 H s 12 0.758834 1 C py 43 0.658586 2 C s 70 -0.620296 3 C py 111 -0.605012 4 Cl py 13 0.564389 1 C pz 17 -0.541503 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603953D-01 MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.978248 6 H s 148 -2.978301 7 H s 12 2.774945 1 C py 137 -2.221764 6 H s 147 2.221853 7 H s 13 2.017732 1 C pz 16 -1.580413 1 C py 17 -1.149213 1 C pz 136 -0.919570 6 H s 146 0.919586 7 H s Vector 66 Occ=0.000000D+00 E= 5.711173D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.467767 1 C s 39 8.072801 2 C s 44 7.650800 2 C px 68 -6.670981 3 C s 10 6.302798 1 C s 43 -5.424228 2 C s 15 4.331142 1 C px 109 -3.615099 4 Cl s 72 -3.002779 3 C s 11 -2.934591 1 C px Vector 67 Occ=0.000000D+00 E= 5.833852D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.325430 3 C s 43 -25.661109 2 C s 46 9.445399 2 C pz 10 9.164126 1 C s 45 -6.867964 2 C py 14 6.146587 1 C s 109 -5.702376 4 Cl s 127 -4.805172 5 H s 73 -3.952571 3 C px 75 3.268746 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935696D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320792 3 C py 138 -1.100102 6 H s 148 1.100100 7 H s 71 0.960360 3 C pz 74 -0.903609 3 C py 16 0.730717 1 C py 41 -0.730481 2 C py 75 -0.657056 3 C pz 45 0.594971 2 C py 17 0.531345 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285330D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552555 1 C py 137 -1.325419 6 H s 147 1.325301 7 H s 45 -1.153592 2 C py 13 1.128923 1 C pz 46 -0.838767 2 C pz 138 0.813613 6 H s 148 -0.813643 7 H s 41 0.654467 2 C py 136 -0.631151 6 H s Vector 70 Occ=0.000000D+00 E= 6.329800D-01 MO Center= -6.2D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.065311 4 Cl s 93 -7.262320 4 Cl s 10 6.491460 1 C s 44 -5.381008 2 C px 39 -4.822709 2 C s 46 -3.874353 2 C pz 72 -3.607548 3 C s 137 -2.930741 6 H s 147 -2.930774 7 H s 45 2.817144 2 C py Vector 71 Occ=0.000000D+00 E= 6.520620D-01 MO Center= -5.0D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.236877 4 Cl s 10 -12.388055 1 C s 39 12.419435 2 C s 14 -10.717872 1 C s 93 -9.381000 4 Cl s 43 -7.024052 2 C s 46 -7.038520 2 C pz 45 5.117853 2 C py 137 3.730788 6 H s 147 3.730825 7 H s Vector 72 Occ=0.000000D+00 E= 6.794778D-01 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.033398 1 C s 44 20.888360 2 C px 109 -15.680624 4 Cl s 43 -14.500743 2 C s 73 -12.562265 3 C px 46 9.417230 2 C pz 10 9.018326 1 C s 45 -6.847698 2 C py 167 6.502133 9 H s 158 -6.446055 8 H s Vector 73 Occ=0.000000D+00 E= 6.800262D-01 MO Center= 6.0D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.784132 2 C py 41 1.734417 2 C py 12 -1.559172 1 C py 46 -1.298310 2 C pz 42 1.261069 2 C pz 13 -1.133591 1 C pz 16 1.003101 1 C py 17 0.729531 1 C pz 138 -0.712390 6 H s 148 0.712457 7 H s Vector 74 Occ=0.000000D+00 E= 7.208335D-01 MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.455772 1 C s 72 -19.736245 3 C s 44 16.743064 2 C px 68 10.131737 3 C s 109 -8.127453 4 Cl s 15 6.825461 1 C px 10 -6.434709 1 C s 39 -5.484370 2 C s 75 -5.510549 3 C pz 40 -4.783081 2 C px Vector 75 Occ=0.000000D+00 E= 7.386199D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.269212 2 C s 72 -19.430179 3 C s 39 -17.392924 2 C s 68 12.928606 3 C s 14 -5.469371 1 C s 75 -4.604997 3 C pz 71 4.500536 3 C pz 46 -4.432430 2 C pz 10 4.402070 1 C s 42 4.360839 2 C pz Vector 76 Occ=0.000000D+00 E= 7.771307D-01 MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.532496 3 C s 43 -10.713899 2 C s 39 8.800945 2 C s 44 -6.935567 2 C px 10 -6.063485 1 C s 68 -4.453375 3 C s 69 3.460453 3 C px 109 2.929017 4 Cl s 14 -2.534211 1 C s 75 2.327670 3 C pz Vector 77 Occ=0.000000D+00 E= 8.130791D-01 MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.912126 1 C s 72 -15.923494 3 C s 44 10.993700 2 C px 10 -7.012410 1 C s 68 4.777047 3 C s 15 4.557740 1 C px 46 -3.919269 2 C pz 40 -3.876417 2 C px 75 -3.566901 3 C pz 42 3.404068 2 C pz Vector 78 Occ=0.000000D+00 E= 8.520156D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752679 2 C py 154 0.709596 7 H pz 143 0.633230 6 H py 42 0.547292 2 C pz 45 -0.464578 2 C py 83 0.445618 3 C dxy 133 -0.411707 5 H py 70 -0.379134 3 C py 144 -0.347753 6 H pz 46 -0.337812 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993930D-01 MO Center= 4.5D-01, 7.2D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.805202 1 C s 40 -5.232787 2 C px 68 4.675194 3 C s 72 -4.497777 3 C s 69 3.522987 3 C px 93 -3.064164 4 Cl s 44 2.882973 2 C px 71 2.838119 3 C pz 166 -2.205896 9 H s 70 -2.063660 3 C py Vector 80 Occ=0.000000D+00 E= 9.138538D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.555270 4 Cl py 25 0.547786 1 C dxy 83 -0.548039 3 C dxy 133 -0.527000 5 H py 41 -0.521324 2 C py 136 0.519101 6 H s 146 -0.519104 7 H s 137 -0.515937 6 H s 147 0.515948 7 H s 173 0.417150 9 H py Vector 81 Occ=0.000000D+00 E= 9.361026D-01 MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.718663 3 C s 10 10.549479 1 C s 43 -8.616518 2 C s 40 8.013804 2 C px 46 5.031428 2 C pz 44 -4.788073 2 C px 68 -4.428241 3 C s 45 -3.658455 2 C py 11 3.522564 1 C px 14 -3.354633 1 C s Vector 82 Occ=0.000000D+00 E= 9.416613D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.716068 2 C py 70 -1.293611 3 C py 42 1.247737 2 C pz 71 -0.940630 3 C pz 12 -0.792253 1 C py 13 -0.576062 1 C pz 173 0.530653 9 H py 45 -0.502012 2 C py 85 0.460085 3 C dyy 87 -0.460085 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.549019D-01 MO Center= 1.7D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.955122 4 Cl s 10 -8.358100 1 C s 14 -6.171811 1 C s 42 -5.948304 2 C pz 40 -4.915436 2 C px 68 -4.679574 3 C s 43 4.539226 2 C s 41 4.325139 2 C py 92 -4.015944 4 Cl s 69 3.722175 3 C px Vector 84 Occ=0.000000D+00 E= 1.011001D+00 MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927600 8 H py 70 0.914219 3 C py 136 -0.817624 6 H s 146 0.817624 7 H s 12 0.776877 1 C py 164 -0.674477 8 H pz 71 0.664739 3 C pz 173 -0.618346 9 H py 13 0.564885 1 C pz 27 -0.543470 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027697D+00 MO Center= -2.4D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.436124 3 C s 39 -8.309541 2 C s 68 4.797247 3 C s 42 3.523052 2 C pz 43 -3.284615 2 C s 46 3.076720 2 C pz 10 2.643822 1 C s 41 -2.561693 2 C py 109 -2.485126 4 Cl s 69 -2.329542 3 C px Vector 86 Occ=0.000000D+00 E= 1.094173D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.798390 1 C s 72 -6.871594 3 C s 39 -6.557274 2 C s 14 5.727100 1 C s 44 3.504819 2 C px 43 3.108579 2 C s 40 3.014753 2 C px 126 2.280110 5 H s 35 2.097192 2 C s 6 -2.056563 1 C s Vector 87 Occ=0.000000D+00 E= 1.108078D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.248316 1 C py 136 -1.943334 6 H s 146 1.943345 7 H s 13 1.634774 1 C pz 16 -1.212125 1 C py 41 -1.093046 2 C py 83 -1.008906 3 C dxy 138 1.004916 6 H s 148 -1.004922 7 H s 17 -0.881341 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118518D+00 MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.189953 3 C s 43 -11.686868 2 C s 39 5.622543 2 C s 46 5.481972 2 C pz 44 -4.342541 2 C px 45 -3.986061 2 C py 68 3.503100 3 C s 10 -3.222720 1 C s 42 -3.002358 2 C pz 13 2.934893 1 C pz Vector 89 Occ=0.000000D+00 E= 1.164055D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.237530 1 C py 13 1.626965 1 C pz 25 1.220050 1 C dxy 83 1.157065 3 C dxy 137 -0.942680 6 H s 147 0.942679 7 H s 26 0.887141 1 C dxz 41 -0.862529 2 C py 84 0.841327 3 C dxz 54 0.818582 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180718D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.295733 1 C s 43 -12.846958 2 C s 10 7.624359 1 C s 44 7.329989 2 C px 109 -3.875666 4 Cl s 72 3.527347 3 C s 11 2.804504 1 C px 15 2.743702 1 C px 39 -2.408095 2 C s 35 -2.381049 2 C s Vector 91 Occ=0.000000D+00 E= 1.223276D+00 MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.675192 3 C s 39 -4.716549 2 C s 109 -4.097529 4 Cl s 72 3.685206 3 C s 46 3.568462 2 C pz 64 -3.242531 3 C s 43 -2.745862 2 C s 82 -2.669819 3 C dxx 45 -2.594713 2 C py 14 2.502140 1 C s Vector 92 Occ=0.000000D+00 E= 1.239534D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.522256 1 C py 54 1.321161 2 C dxy 13 1.106860 1 C pz 25 -1.005803 1 C dxy 55 0.960638 2 C dxz 85 0.964115 3 C dyy 87 -0.964113 3 C dzz 136 -0.853634 6 H s 146 0.853651 7 H s 56 0.745245 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257316D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.699108 1 C s 43 -6.273553 2 C s 93 -4.606711 4 Cl s 44 2.754363 2 C px 42 2.524635 2 C pz 39 2.489899 2 C s 11 2.402436 1 C px 72 2.311302 3 C s 35 -2.244219 2 C s 40 -1.970491 2 C px Vector 94 Occ=0.000000D+00 E= 1.273585D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.669071 3 C s 69 -4.339832 3 C px 39 -3.685159 2 C s 64 -3.493425 3 C s 10 -3.390376 1 C s 42 3.315627 2 C pz 93 -2.849814 4 Cl s 44 2.467336 2 C px 85 -2.455462 3 C dyy 41 -2.410868 2 C py Vector 95 Occ=0.000000D+00 E= 1.314393D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.809404 3 C s 43 -11.137213 2 C s 10 10.167988 1 C s 40 7.308018 2 C px 14 6.294011 1 C s 68 -6.086401 3 C s 109 -5.756349 4 Cl s 46 5.713333 2 C pz 73 -5.090425 3 C px 11 4.213304 1 C px Vector 96 Occ=0.000000D+00 E= 1.365404D+00 MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.719598 3 C dxy 12 1.621654 1 C py 137 -1.370300 6 H s 147 1.370291 7 H s 84 -1.250353 3 C dxz 13 1.179141 1 C pz 54 1.019584 2 C dxy 56 -0.911814 2 C dyy 58 0.911843 2 C dzz 144 0.871676 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393629D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.869527 2 C s 43 -17.671632 2 C s 72 13.104004 3 C s 68 -5.943534 3 C s 35 -3.726981 2 C s 56 -3.466542 2 C dyy 58 -3.177466 2 C dzz 46 2.724413 2 C pz 11 -2.673430 1 C px 24 -2.615626 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425095D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.858063 3 C s 43 -7.193644 2 C s 44 -6.040899 2 C px 14 -5.281324 1 C s 39 4.456137 2 C s 109 3.526543 4 Cl s 42 -3.303031 2 C pz 126 -3.142684 5 H s 69 2.886316 3 C px 75 2.812128 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443438D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.093179 2 C s 39 -12.139463 2 C s 14 -9.616125 1 C s 68 7.870104 3 C s 72 -7.675362 3 C s 44 -3.910640 2 C px 71 3.796763 3 C pz 157 3.451997 8 H s 73 3.353827 3 C px 40 -2.888982 2 C px Vector 100 Occ=0.000000D+00 E= 1.446652D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.875562 6 H s 146 -2.875496 7 H s 27 2.155601 1 C dyy 29 -2.155589 1 C dzz 12 -2.054041 1 C py 13 -1.493590 1 C pz 28 -1.397287 1 C dyz 138 -1.403296 6 H s 148 1.403255 7 H s 8 -1.210884 1 C py Vector 101 Occ=0.000000D+00 E= 1.468523D+00 MO Center= -4.6D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.933593 1 C s 14 11.197617 1 C s 44 8.109479 2 C px 6 -5.857736 1 C s 68 5.032671 3 C s 27 -4.647789 1 C dyy 43 -4.610346 2 C s 24 -4.444665 1 C dxx 29 -4.442267 1 C dzz 109 -4.375054 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.484031D+00 MO Center= -5.9D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.304166 1 C s 68 -6.667451 3 C s 44 6.469609 2 C px 109 -3.905127 4 Cl s 43 -3.841833 2 C s 73 -3.529496 3 C px 158 -3.536794 8 H s 87 2.920232 3 C dzz 126 -2.850547 5 H s 167 2.762743 9 H s Vector 103 Occ=0.000000D+00 E= 1.507529D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.588158 1 C dxy 26 2.609063 1 C dxz 136 2.457934 6 H s 146 -2.457952 7 H s 54 2.117064 2 C dxy 153 -1.697986 7 H py 144 -1.671297 6 H pz 12 -1.617213 1 C py 55 1.539393 2 C dxz 137 1.506592 6 H s Vector 104 Occ=0.000000D+00 E= 1.512960D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.191318 3 C s 39 -9.788046 2 C s 14 5.897594 1 C s 72 -5.562544 3 C s 44 3.791167 2 C px 10 3.508965 1 C s 157 -2.435641 8 H s 86 -2.153601 3 C dyz 75 -2.032591 3 C pz 156 -2.018221 8 H s Vector 105 Occ=0.000000D+00 E= 1.568890D+00 MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.576744 3 C s 10 6.696158 1 C s 44 -5.863566 2 C px 43 -3.920894 2 C s 14 -3.880692 1 C s 166 -3.609563 9 H s 69 2.693865 3 C px 156 2.669031 8 H s 167 -2.616251 9 H s 82 2.377910 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.606058D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.544213 1 C s 6 5.321163 1 C s 43 -4.829677 2 C s 136 -3.505145 6 H s 146 -3.505137 7 H s 27 3.243982 1 C dyy 29 3.186438 1 C dzz 137 -3.051899 6 H s 147 -3.051894 7 H s 39 2.999491 2 C s Vector 107 Occ=0.000000D+00 E= 1.698409D+00 MO Center= -6.2D-01, 9.0D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.358517 1 C s 10 -6.535422 1 C s 44 5.086349 2 C px 43 -4.900770 2 C s 6 3.978461 1 C s 39 3.913803 2 C s 126 -3.831248 5 H s 93 3.411564 4 Cl s 109 -3.319602 4 Cl s 55 3.293227 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.815828D+00 MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.242540 4 Cl s 109 -12.494386 4 Cl s 14 12.291307 1 C s 44 6.503576 2 C px 43 -6.190011 2 C s 46 5.533126 2 C pz 72 5.236827 3 C s 119 -4.741903 4 Cl dxx 124 -4.619470 4 Cl dzz 122 -4.518864 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853793D+00 MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.291873 4 Cl s 82 5.152914 3 C dxx 166 -4.998414 9 H s 55 -4.313971 2 C dxz 10 -3.917365 1 C s 54 3.136788 2 C dxy 57 2.891224 2 C dyz 26 -2.252381 1 C dxz 58 -2.142406 2 C dzz 86 1.988620 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984449D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.485825 3 C s 93 -6.385852 4 Cl s 156 -6.196225 8 H s 43 -5.690160 2 C s 53 -5.510775 2 C dxx 6 4.949727 1 C s 82 4.907236 3 C dxx 109 4.855864 4 Cl s 87 4.089216 3 C dzz 166 -4.045870 9 H s Vector 111 Occ=0.000000D+00 E= 2.312809D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707217 4 Cl py 101 1.560534 4 Cl py 105 -1.241357 4 Cl pz 102 1.134701 4 Cl pz 107 1.013174 4 Cl py 108 0.736703 4 Cl pz 95 -0.609755 4 Cl py 111 -0.526617 4 Cl py 136 0.521461 6 H s 146 -0.521460 7 H s Vector 112 Occ=0.000000D+00 E= 2.402482D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381846 4 Cl dxy 115 1.004773 4 Cl dxz 120 -0.895577 4 Cl dxy 121 -0.651196 4 Cl dxz 116 0.378536 4 Cl dyy 118 -0.378536 4 Cl dzz 25 0.317198 1 C dxy 54 0.276822 2 C dxy 122 -0.255450 4 Cl dyy 124 0.255449 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.414010D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.217822 3 C s 14 -7.931040 1 C s 44 -5.672276 2 C px 43 -4.266890 2 C s 46 3.539927 2 C pz 45 -2.573962 2 C py 75 2.294755 3 C pz 15 -2.240152 1 C px 103 -2.076970 4 Cl px 10 1.767334 1 C s Vector 114 Occ=0.000000D+00 E= 2.445693D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.204133 2 C s 72 -4.189701 3 C s 10 -3.185341 1 C s 39 3.030683 2 C s 14 -2.407571 1 C s 68 -1.680636 3 C s 46 -1.503830 2 C pz 6 1.314199 1 C s 109 1.228123 4 Cl s 45 1.093471 2 C py Vector 115 Occ=0.000000D+00 E= 2.510708D+00 MO Center= 6.2D-02, -2.8D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.851803 4 Cl s 72 3.708847 3 C s 14 2.966379 1 C s 46 2.333125 2 C pz 68 2.327116 3 C s 10 -2.103426 1 C s 40 -2.082847 2 C px 43 -2.063347 2 C s 126 -1.912902 5 H s 45 -1.696468 2 C py Vector 116 Occ=0.000000D+00 E= 2.532223D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823009 4 Cl dyy 118 -0.823008 4 Cl dzz 122 -0.721273 4 Cl dyy 124 0.721271 4 Cl dzz 114 -0.667906 4 Cl dxy 120 0.584370 4 Cl dxy 117 -0.533440 4 Cl dyz 136 0.522399 6 H s 146 -0.522401 7 H s 115 -0.485654 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590896D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.103241 2 C s 14 2.829520 1 C s 44 2.791262 2 C px 93 -2.758599 4 Cl s 68 -2.496110 3 C s 72 -2.045882 3 C s 82 1.980084 3 C dxx 166 -1.808939 9 H s 119 1.496409 4 Cl dxx 58 -1.417151 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603154D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.158350 6 H s 146 -2.158341 7 H s 12 -1.222059 1 C py 138 -0.922131 6 H s 148 0.922130 7 H s 135 -0.910901 6 H s 145 0.910899 7 H s 16 0.893125 1 C py 13 -0.888591 1 C pz 153 -0.693784 7 H py Vector 119 Occ=0.000000D+00 E= 2.750672D+00 MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.073550 4 Cl s 126 -3.132054 5 H s 14 -3.113858 1 C s 43 3.080829 2 C s 39 -1.856808 2 C s 6 1.678493 1 C s 121 1.517616 4 Cl dxz 57 1.286384 2 C dyz 92 -1.221317 4 Cl s 42 -1.195660 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808401D+00 MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806974 6 H s 146 -1.806974 7 H s 12 -1.066981 1 C py 37 -1.009739 2 C py 25 0.795894 1 C dxy 33 0.795105 2 C py 41 0.797654 2 C py 13 -0.775825 1 C pz 38 -0.734205 2 C pz 45 -0.662665 2 C py Vector 121 Occ=0.000000D+00 E= 2.842037D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.034404 3 C s 14 -4.808392 1 C s 156 4.561808 8 H s 43 -3.493052 2 C s 82 -2.969226 3 C dxx 44 -2.953472 2 C px 64 -2.851931 3 C s 10 2.655755 1 C s 46 2.558682 2 C pz 166 2.460168 9 H s Vector 122 Occ=0.000000D+00 E= 2.870616D+00 MO Center= 4.1D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.473178 3 C s 14 6.357931 1 C s 44 3.988462 2 C px 166 -3.058235 9 H s 156 -2.616846 8 H s 109 -2.546838 4 Cl s 68 2.435497 3 C s 43 2.371355 2 C s 39 -2.072068 2 C s 136 2.065271 6 H s Vector 123 Occ=0.000000D+00 E= 2.910594D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091685 3 C py 37 -0.903353 2 C py 62 -0.791317 3 C py 67 0.793790 3 C pz 38 -0.656848 2 C pz 33 0.583954 2 C py 63 -0.575384 3 C pz 83 -0.471354 3 C dxy 34 0.424605 2 C pz 85 -0.367735 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963220D+00 MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.721620 9 H s 40 3.651781 2 C px 69 -3.491866 3 C px 93 -3.466611 4 Cl s 10 3.000481 1 C s 156 -2.391323 8 H s 42 1.821669 2 C pz 39 -1.649348 2 C s 71 -1.492456 3 C pz 43 1.433496 2 C s Vector 125 Occ=0.000000D+00 E= 3.025802D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.301629 1 C s 43 -3.804517 2 C s 136 3.651913 6 H s 146 3.651913 7 H s 6 -3.473622 1 C s 126 3.376691 5 H s 166 3.304106 9 H s 64 -3.232081 3 C s 156 2.406600 8 H s 93 2.344152 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141200D+00 MO Center= -2.9D-01, 4.3D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.811438 1 C s 40 2.570935 2 C px 93 -2.386851 4 Cl s 14 1.808005 1 C s 68 -1.760891 3 C s 72 -1.686391 3 C s 71 -1.431104 3 C pz 136 -1.433041 6 H s 146 -1.432935 7 H s 11 1.355520 1 C px Vector 127 Occ=0.000000D+00 E= 3.145811D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.851609 6 H s 146 -1.851685 7 H s 12 -1.207675 1 C py 25 0.972647 1 C dxy 13 -0.878115 1 C pz 77 0.765305 3 C dxy 8 -0.723342 1 C py 26 0.707233 1 C dxz 19 -0.560321 1 C dxy 78 0.556441 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173318D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.304156 2 C s 72 -3.556612 3 C s 39 -2.557433 2 C s 64 2.450596 3 C s 14 -2.154623 1 C s 68 -1.775265 3 C s 46 -1.605062 2 C pz 87 1.592275 3 C dzz 85 1.424394 3 C dyy 93 1.415887 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178783D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.842355 6 H s 146 -0.842419 7 H s 48 -0.584111 2 C dxy 79 0.559268 3 C dyy 81 -0.559270 3 C dzz 37 0.498581 2 C py 49 -0.424735 2 C dxz 38 0.362535 2 C pz 80 -0.362510 3 C dyz 135 -0.358272 6 H s Vector 130 Occ=0.000000D+00 E= 3.229992D+00 MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.925201 3 C dxy 25 0.920534 1 C dxy 19 -0.749970 1 C dxy 78 -0.672732 3 C dxz 26 0.669344 1 C dxz 136 0.631882 6 H s 146 -0.631859 7 H s 20 -0.545325 1 C dxz 83 0.510335 3 C dxy 27 0.417705 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260419D+00 MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.191933 2 C s 68 -3.895832 3 C s 14 -3.619868 1 C s 72 -2.777168 3 C s 126 -2.385598 5 H s 82 2.018111 3 C dxx 64 1.846981 3 C s 57 1.412841 2 C dyz 6 1.377744 1 C s 46 -1.342593 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277679D+00 MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.870701 1 C s 68 2.826442 3 C s 43 -2.555361 2 C s 10 2.538667 1 C s 93 -2.207605 4 Cl s 44 2.162486 2 C px 42 2.042961 2 C pz 40 1.953153 2 C px 69 -1.847521 3 C px 39 -1.754574 2 C s Vector 133 Occ=0.000000D+00 E= 3.405540D+00 MO Center= -7.3D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.412762 1 C s 72 6.818981 3 C s 43 -5.852416 2 C s 40 5.423989 2 C px 109 -3.111024 4 Cl s 14 3.061307 1 C s 46 3.028433 2 C pz 11 2.999273 1 C px 68 -2.574685 3 C s 45 -2.202045 2 C py Vector 134 Occ=0.000000D+00 E= 3.466531D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.053637 1 C dxy 8 1.015520 1 C py 26 -0.766126 1 C dxz 9 0.738413 1 C pz 48 -0.662942 2 C dxy 19 0.601161 1 C dxy 144 0.600508 6 H pz 136 -0.594214 6 H s 146 0.594209 7 H s 153 0.594911 7 H py Vector 135 Occ=0.000000D+00 E= 3.504504D+00 MO Center= -2.1D-01, 5.5D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.627201 3 C s 44 -3.206679 2 C px 14 -2.920629 1 C s 68 -2.817760 3 C s 166 -2.538692 9 H s 69 2.087851 3 C px 64 1.959215 3 C s 65 1.887857 3 C px 6 -1.807461 1 C s 136 1.725818 6 H s Vector 136 Occ=0.000000D+00 E= 3.507944D+00 MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.730365 3 C s 10 4.640792 1 C s 43 -3.877801 2 C s 68 -3.088667 3 C s 40 2.806632 2 C px 6 -2.708974 1 C s 11 2.655051 1 C px 42 -1.930555 2 C pz 29 -1.911909 1 C dzz 46 1.888753 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564452D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.609359 2 C dxy 12 1.503241 1 C py 25 1.205843 1 C dxy 55 1.170201 2 C dxz 13 1.093046 1 C pz 136 -1.091831 6 H s 146 1.091828 7 H s 48 -0.906786 2 C dxy 26 0.876798 1 C dxz 19 -0.757118 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573239D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.329535 1 C s 72 -3.230732 3 C s 126 3.132515 5 H s 156 -3.140967 8 H s 64 2.798516 3 C s 44 2.519754 2 C px 9 2.033763 1 C pz 10 1.971819 1 C s 43 1.979014 2 C s 109 -1.980839 4 Cl s Vector 139 Occ=0.000000D+00 E= 3.614544D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.922776 2 C s 68 -4.425186 3 C s 43 -4.219973 2 C s 72 3.017492 3 C s 42 -2.975751 2 C pz 53 2.609486 2 C dxx 6 -2.506286 1 C s 10 -2.402612 1 C s 24 -2.191241 1 C dxx 69 2.183014 3 C px Vector 140 Occ=0.000000D+00 E= 3.621747D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173622 6 H s 146 -3.173570 7 H s 8 -2.577434 1 C py 9 -1.874125 1 C pz 12 -1.882271 1 C py 13 -1.368642 1 C pz 153 -1.346286 7 H py 27 1.320188 1 C dyy 29 -1.320219 1 C dzz 144 -1.297141 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672698D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.788391 8 H s 64 4.547289 3 C s 43 3.305017 2 C s 72 -3.183733 3 C s 166 -3.001180 9 H s 82 2.734887 3 C dxx 87 2.552375 3 C dzz 86 -2.342921 3 C dyz 126 -2.134568 5 H s 53 -2.093374 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689544D+00 MO Center= 2.3D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.981599 2 C dxy 48 -0.760650 2 C dxy 56 0.740995 2 C dyy 58 -0.740994 2 C dzz 55 0.713740 2 C dxz 70 -0.668866 3 C py 50 -0.628868 2 C dyy 52 0.628869 2 C dzz 49 -0.553085 2 C dxz 25 0.541102 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.790001D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.050320 2 C s 14 3.005008 1 C s 84 -2.654946 3 C dxz 156 2.570904 8 H s 72 1.971543 3 C s 83 1.930472 3 C dxy 67 1.716028 3 C pz 55 1.544639 2 C dxz 6 -1.529049 1 C s 26 1.485268 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812481D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719282 7 H pz 140 0.664906 6 H py 130 -0.588181 5 H py 154 -0.529640 7 H pz 143 -0.493414 6 H py 133 0.450379 5 H py 131 -0.427681 5 H pz 134 0.327482 5 H pz 141 -0.281438 6 H pz 41 0.196859 2 C py Vector 145 Occ=0.000000D+00 E= 3.821226D+00 MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.764936 1 C s 44 4.908413 2 C px 72 -3.426046 3 C s 28 -2.244855 1 C dyz 68 2.052907 3 C s 6 -2.025390 1 C s 40 -1.974928 2 C px 75 -1.855568 3 C pz 158 -1.784321 8 H s 53 1.733583 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888263D+00 MO Center= -8.0D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.035194 2 C s 166 -3.807615 9 H s 72 -3.555316 3 C s 82 3.194156 3 C dxx 65 2.304257 3 C px 39 -1.815292 2 C s 55 -1.784272 2 C dxz 14 -1.751616 1 C s 40 1.593502 2 C px 172 1.403446 9 H px Vector 147 Occ=0.000000D+00 E= 3.954113D+00 MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.682603 1 C dxy 139 0.628990 6 H px 149 -0.628989 7 H px 8 -0.554918 1 C py 160 0.522802 8 H py 26 0.496339 1 C dxz 19 -0.473352 1 C dxy 136 0.461400 6 H s 146 -0.461406 7 H s 142 -0.433094 6 H px Vector 148 Occ=0.000000D+00 E= 3.976180D+00 MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.775569 9 H py 173 -0.618891 9 H py 171 0.563935 9 H pz 160 0.466653 8 H py 174 -0.450011 9 H pz 77 -0.401068 3 C dxy 83 0.391921 3 C dxy 163 -0.384836 8 H py 70 0.374248 3 C py 161 0.339314 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009588D+00 MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706698 3 C dxy 83 -0.697653 3 C dxy 160 0.604304 8 H py 163 -0.549143 8 H py 78 0.513855 3 C dxz 170 -0.510007 9 H py 84 -0.507281 3 C dxz 173 0.475594 9 H py 161 0.439402 8 H pz 164 -0.399291 8 H pz Vector 150 Occ=0.000000D+00 E= 4.017033D+00 MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.548097 3 C s 14 -2.685664 1 C s 39 1.852837 2 C s 46 1.773717 2 C pz 44 -1.365157 2 C px 45 -1.289711 2 C py 109 -1.133779 4 Cl s 43 -1.089968 2 C s 53 -1.013195 2 C dxx 68 -0.943623 3 C s Vector 151 Occ=0.000000D+00 E= 4.052984D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.673409 1 C s 39 -3.139163 2 C s 68 2.344624 3 C s 156 -1.493362 8 H s 126 -1.391603 5 H s 40 -1.384383 2 C px 11 -1.343992 1 C px 7 -1.221700 1 C px 72 -1.151484 3 C s 137 -1.155598 6 H s Vector 152 Occ=0.000000D+00 E= 4.114434D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772039 1 C py 130 0.771721 5 H py 133 -0.764983 5 H py 13 0.561370 1 C pz 131 0.561139 5 H pz 134 -0.556241 5 H pz 8 -0.515778 1 C py 27 0.499296 1 C dyy 29 -0.499292 1 C dzz 19 0.486546 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146158D+00 MO Center= -1.6D+00, 9.8D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.885652 3 C s 39 1.770078 2 C s 14 -1.153757 1 C s 28 -1.151170 1 C dyz 55 -1.064975 2 C dxz 82 1.068587 3 C dxx 71 -1.036339 3 C pz 42 -0.976934 2 C pz 13 0.922798 1 C pz 40 0.838825 2 C px Vector 154 Occ=0.000000D+00 E= 4.159733D+00 MO Center= -1.8D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.795824 2 C s 68 -2.976756 3 C s 55 2.114290 2 C dxz 54 -1.537349 2 C dxy 166 1.474288 9 H s 82 -1.425848 3 C dxx 14 1.290673 1 C s 72 -1.266738 3 C s 69 1.225343 3 C px 57 -1.178770 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182830D+00 MO Center= -6.6D-01, 6.6D-01, -9.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.438462 3 C s 64 -2.748068 3 C s 39 -2.699365 2 C s 82 -2.699108 3 C dxx 166 2.132546 9 H s 57 -2.094375 2 C dyz 14 -1.685305 1 C s 43 1.541594 2 C s 58 1.531505 2 C dzz 126 1.388964 5 H s Vector 156 Occ=0.000000D+00 E= 4.263987D+00 MO Center= -1.3D+00, 2.5D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.476768 2 C s 10 3.281242 1 C s 93 -2.463219 4 Cl s 68 2.095199 3 C s 166 -2.012338 9 H s 82 1.709071 3 C dxx 11 1.556609 1 C px 42 1.475017 2 C pz 57 1.436912 2 C dyz 72 1.401369 3 C s Vector 157 Occ=0.000000D+00 E= 4.478954D+00 MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.694671 2 C s 72 4.504606 3 C s 14 4.464475 1 C s 109 -3.460099 4 Cl s 68 -3.424522 3 C s 39 3.180447 2 C s 93 2.548926 4 Cl s 46 2.471083 2 C pz 156 2.057309 8 H s 10 1.794371 1 C s Vector 158 Occ=0.000000D+00 E= 4.593825D+00 MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.086466 4 Cl s 92 6.288463 4 Cl s 14 6.070940 1 C s 109 -5.745831 4 Cl s 119 -3.976885 4 Cl dxx 122 -3.867266 4 Cl dyy 124 -3.842867 4 Cl dzz 91 -3.415545 4 Cl s 44 3.009962 2 C px 116 -2.938696 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771695D+00 MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.512751 4 Cl s 109 -2.802222 4 Cl s 14 -2.738568 1 C s 43 2.523890 2 C s 6 -2.493214 1 C s 53 2.493304 2 C dxx 64 -2.308914 3 C s 82 -2.271184 3 C dxx 166 2.277796 9 H s 35 2.221159 2 C s Vector 160 Occ=0.000000D+00 E= 5.067821D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.138688 1 C s 44 3.314317 2 C px 109 -2.300124 4 Cl s 72 -2.215108 3 C s 73 -1.667823 3 C px 167 1.360247 9 H s 65 1.334915 3 C px 93 1.330302 4 Cl s 75 -1.208006 3 C pz 157 -1.112671 8 H s Vector 161 Occ=0.000000D+00 E= 5.070708D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.165565 1 C py 136 -0.873503 6 H s 146 0.873506 7 H s 150 0.859616 7 H py 9 0.847502 1 C pz 141 0.798047 6 H pz 19 -0.738566 1 C dxy 21 -0.598476 1 C dyy 23 0.598474 1 C dzz 20 -0.537025 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106262D+00 MO Center= -1.1D-02, 7.2D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689728 2 C s 14 -2.885820 1 C s 36 2.028542 2 C px 67 -1.984210 3 C pz 44 -1.963015 2 C px 39 -1.941225 2 C s 35 1.712186 2 C s 72 -1.633369 3 C s 38 -1.526443 2 C pz 84 1.456850 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.210111D+00 MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.702415 2 C s 14 -1.854934 1 C s 55 -1.843700 2 C dxz 57 1.542454 2 C dyz 82 1.515334 3 C dxx 126 -1.404602 5 H s 44 -1.357360 2 C px 9 -1.343188 1 C pz 54 1.340598 2 C dxy 39 -1.289416 2 C s Vector 164 Occ=0.000000D+00 E= 8.662418D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.839409 2 C s 39 -5.120869 2 C s 64 -5.089067 3 C s 35 -4.764329 2 C s 72 -3.418804 3 C s 14 -3.330400 1 C s 68 -3.030477 3 C s 47 2.376396 2 C dxx 50 2.364213 2 C dyy 52 2.354605 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849311D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.428167 1 C s 6 6.471008 1 C s 14 3.604776 1 C s 21 -3.114383 1 C dyy 23 -3.110611 1 C dzz 18 -3.074350 1 C dxx 43 -2.869671 2 C s 29 -2.480906 1 C dzz 27 -2.440589 1 C dyy 24 -2.397006 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969926D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455912 2 C s 68 -6.145772 3 C s 64 -4.449058 3 C s 35 4.096868 2 C s 43 -3.268778 2 C s 72 3.068798 3 C s 10 -2.689775 1 C s 79 2.290992 3 C dyy 81 2.291211 3 C dzz 76 2.272462 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440504D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.273294 4 Cl s 92 4.877748 4 Cl s 90 -3.143875 4 Cl s 109 -3.086282 4 Cl s 113 -2.629260 4 Cl dxx 116 -2.632488 4 Cl dyy 118 -2.633028 4 Cl dzz 14 2.283926 1 C s 119 -2.086919 4 Cl dxx 122 -2.072494 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596986D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789285 4 Cl py 95 2.764682 4 Cl py 99 2.028154 4 Cl pz 96 2.010264 4 Cl pz 101 -1.973070 4 Cl py 102 -1.434665 4 Cl pz 104 1.049718 4 Cl py 105 0.763274 4 Cl pz 107 -0.509262 4 Cl py 108 -0.370296 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625977D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.993629 3 C s 97 -3.095638 4 Cl px 94 -3.076538 4 Cl px 14 -2.923692 1 C s 43 -2.580326 2 C s 44 -2.379473 2 C px 100 2.239984 4 Cl px 46 1.803895 2 C pz 45 -1.311654 2 C py 103 -1.292552 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747774D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.591970 4 Cl pz 99 2.578618 4 Cl pz 10 2.390791 1 C s 102 -2.068032 4 Cl pz 43 -1.888582 2 C s 95 -1.884682 4 Cl py 98 -1.874973 4 Cl py 105 1.693626 4 Cl pz 94 1.633308 4 Cl px 97 1.625097 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478334D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.358407 2 C s 64 -5.368055 3 C s 39 -4.833047 2 C s 68 -4.778325 3 C s 14 -4.079663 1 C s 60 3.341667 3 C s 35 -3.187077 2 C s 72 -2.809116 3 C s 31 2.717516 2 C s 6 -2.103377 1 C s Vector 172 Occ=0.000000D+00 E= 3.551455D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.878376 1 C s 6 5.729219 1 C s 2 -4.396743 1 C s 14 3.018577 1 C s 29 -2.730955 1 C dzz 21 -2.694387 1 C dyy 23 -2.686316 1 C dzz 18 -2.647147 1 C dxx 24 -2.652086 1 C dxx 27 -2.641555 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580921D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.648142 2 C s 68 -6.802060 3 C s 43 -5.569627 2 C s 72 4.461186 3 C s 35 4.341173 2 C s 31 -3.605641 2 C s 64 -3.117184 3 C s 60 2.826668 3 C s 53 -2.522305 2 C dxx 56 -2.479656 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766029 4 Cl s 88 -1.555287 4 Cl s 93 1.187929 4 Cl s 92 1.091604 4 Cl s 91 0.776991 4 Cl s 109 -0.712277 4 Cl s 113 -0.622719 4 Cl dxx 116 -0.623293 4 Cl dyy 118 -0.623392 4 Cl dzz center of mass -------------- x = 0.11244609 y = -0.08304655 z = 0.11421284 moments of inertia (a.u.) ------------------ 314.224352697332 44.818233927177 -61.637651243104 44.818233927177 438.723358954621 144.162405742613 -61.637651243104 144.162405742613 345.283161960915 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.444207 -0.062184 -0.062184 -0.319839 1 0 1 0 0.296803 0.039884 0.039884 0.217034 1 0 0 1 -0.408188 -0.054860 -0.054860 -0.298468 2 2 0 0 -22.058386 -82.780735 -82.780735 143.503083 2 1 1 0 0.095927 10.690919 10.690919 -21.285912 2 1 0 1 -0.131929 -14.703010 -14.703010 29.274090 2 0 2 0 -24.117594 -43.544836 -43.544836 62.972078 2 0 1 1 -0.971966 39.017001 39.017001 -79.005968 2 0 0 2 -23.487604 -68.834068 -68.834068 114.180532 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068707 0.397633 -0.546856 0.000125 -0.000031 0.000043 2 C -0.265634 0.494905 -0.680633 -0.000215 -0.000038 0.000052 3 C 1.109103 1.722776 -2.369304 0.000133 0.000031 -0.000042 4 Cl 1.239981 -1.239081 1.704086 0.000036 -0.000003 0.000004 5 H -3.893250 1.507465 -2.073184 -0.000053 -0.000004 0.000005 6 H -3.738365 1.140693 1.257440 0.000012 0.000028 -0.000035 7 H -3.738364 -1.547859 -0.697473 0.000012 0.000025 -0.000038 8 H 0.172100 2.792132 -3.839971 -0.000002 -0.000005 0.000006 9 H 3.149781 1.697092 -2.333983 -0.000048 -0.000003 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.16 | ---------------------------------------- | WALL | 0.01 | 0.16 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -577.26203025 -1.8D-06 0.00010 0.00003 0.00121 0.00286 15.0 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48590 -0.00010 2 Stretch 1 5 1.08981 0.00001 3 Stretch 1 6 1.09170 -0.00002 4 Stretch 1 7 1.09170 -0.00002 5 Stretch 2 3 1.32286 0.00008 6 Stretch 2 4 1.75193 0.00002 7 Stretch 3 8 1.08247 -0.00001 8 Stretch 3 9 1.08013 -0.00005 9 Bend 1 2 3 126.73926 0.00002 10 Bend 1 2 4 113.67368 0.00002 11 Bend 2 1 5 110.22457 0.00004 12 Bend 2 1 6 110.68481 -0.00001 13 Bend 2 1 7 110.68477 -0.00001 14 Bend 2 3 8 119.37541 -0.00000 15 Bend 2 3 9 122.13631 -0.00000 16 Bend 3 2 4 119.58706 -0.00004 17 Bend 5 1 6 108.91278 -0.00002 18 Bend 5 1 7 108.91282 -0.00002 19 Bend 6 1 7 107.34636 0.00002 20 Bend 8 3 9 118.48828 0.00000 21 Torsion 1 2 3 8 -0.00000 -0.00000 22 Torsion 1 2 3 9 -180.00000 -0.00000 23 Torsion 3 2 1 5 -0.00008 -0.00000 24 Torsion 3 2 1 6 -120.55260 0.00001 25 Torsion 3 2 1 7 120.55245 -0.00001 26 Torsion 4 2 1 5 179.99993 -0.00000 27 Torsion 4 2 1 6 59.44741 0.00001 28 Torsion 4 2 1 7 -59.44754 -0.00001 29 Torsion 4 2 3 8 180.00000 0.00000 30 Torsion 4 2 3 9 0.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 15.2 Time prior to 1st pass: 15.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620302880 -7.27D+02 1.33D-05 3.96D-07 15.5 d= 0,ls=0.0,diis 2 -577.2620303479 -5.99D-08 2.56D-06 1.38D-08 15.8 Total DFT energy = -577.262030347922 One electron energy = -1088.586072085362 Coulomb energy = 407.984107801492 Exchange-Corr. energy = -46.067291863413 Nuclear repulsion energy = 149.407225799361 Numeric. integr. density = 39.999997040217 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017285D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029830D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057579 2 C s 43 -0.051008 2 C s 72 0.028468 3 C s Vector 3 Occ=2.000000D+00 E=-1.023553D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052194 1 C s 6 0.029530 1 C s Vector 4 Occ=2.000000D+00 E=-1.022798D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455122 3 C s 68 0.049267 3 C s 64 0.031057 3 C s Vector 5 Occ=2.000000D+00 E=-9.538105D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328080 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274596D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886151 4 Cl pz 95 -0.644342 4 Cl py 94 0.560947 4 Cl px 99 0.237936 4 Cl pz 98 -0.173009 4 Cl py 97 0.150616 4 Cl px 102 0.039056 4 Cl pz 101 -0.028398 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265642D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996027 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042995 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265134D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096202 4 Cl px 96 -0.453927 4 Cl pz 95 0.330060 4 Cl py 97 0.294254 4 Cl px 99 -0.121850 4 Cl pz 98 0.088599 4 Cl py 100 0.047268 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.055684D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511514 4 Cl s 35 0.297415 2 C s 91 -0.286685 4 Cl s 93 0.189935 4 Cl s 90 -0.155547 4 Cl s 109 0.131835 4 Cl s 6 0.129595 1 C s 64 0.129950 3 C s 14 -0.128082 1 C s 31 -0.106033 2 C s Vector 10 Occ=2.000000D+00 E=-7.917868D-01 MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460385 4 Cl s 91 -0.254087 4 Cl s 6 -0.236831 1 C s 64 -0.215761 3 C s 35 -0.208976 2 C s 93 0.188849 4 Cl s 90 -0.137932 4 Cl s 14 -0.135087 1 C s 109 0.121916 4 Cl s 2 0.088885 1 C s Vector 11 Occ=2.000000D+00 E=-7.324287D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331835 1 C s 64 -0.327362 3 C s 36 -0.122580 2 C px 2 -0.119675 1 C s 72 -0.119468 3 C s 60 0.114817 3 C s 10 0.100942 1 C s 68 -0.095631 3 C s 32 -0.084786 2 C px 1 -0.079732 1 C s Vector 12 Occ=2.000000D+00 E=-5.669191D-01 MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338576 2 C s 64 -0.207366 3 C s 92 -0.200720 4 Cl s 93 -0.150678 4 Cl s 105 -0.125761 4 Cl pz 7 0.124576 1 C px 6 -0.119015 1 C s 91 0.114676 4 Cl s 156 -0.109007 8 H s 31 -0.104119 2 C s Vector 13 Occ=2.000000D+00 E=-4.967038D-01 MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190697 3 C px 166 0.182355 9 H s 105 -0.157892 4 Cl pz 93 -0.147181 4 Cl s 61 0.138632 3 C px 92 -0.123675 4 Cl s 38 0.116462 2 C pz 104 0.114807 4 Cl py 165 0.112229 9 H s 9 0.105195 1 C pz Vector 14 Occ=2.000000D+00 E=-4.724915D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.231447 3 C s 36 0.177110 2 C px 67 0.172990 3 C pz 156 -0.164831 8 H s 7 -0.162920 1 C px 103 0.151158 4 Cl px 126 0.128973 5 H s 66 -0.125785 3 C py 32 0.121813 2 C px 63 0.121605 3 C pz Vector 15 Occ=2.000000D+00 E=-4.533487D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211146 1 C py 136 0.184254 6 H s 146 -0.184254 7 H s 9 0.153529 1 C pz 4 0.145098 1 C py 12 0.123939 1 C py 135 0.121252 6 H s 145 -0.121252 7 H s 37 0.120413 2 C py 5 0.105504 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077668D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.201469 5 H s 9 0.195772 1 C pz 8 -0.142350 1 C py 65 -0.142425 3 C px 5 0.136241 1 C pz 125 -0.129631 5 H s 136 0.125284 6 H s 146 0.125283 7 H s 166 -0.125560 9 H s 13 0.120900 1 C pz Vector 17 Occ=2.000000D+00 E=-3.896939D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.234137 4 Cl pz 104 -0.170246 4 Cl py 156 -0.160103 8 H s 7 0.158136 1 C px 36 -0.152181 2 C px 65 0.150326 3 C px 96 -0.150150 4 Cl pz 14 0.137446 1 C s 166 0.135388 9 H s 102 0.111008 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.607282D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369541 4 Cl py 105 0.268702 4 Cl pz 95 -0.222404 4 Cl py 107 0.212560 4 Cl py 96 -0.161715 4 Cl pz 101 0.162386 4 Cl py 108 0.154557 4 Cl pz 102 0.118074 4 Cl pz 37 0.114196 2 C py 8 -0.105046 1 C py Vector 19 Occ=2.000000D+00 E=-3.233510D-01 MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623488 3 C s 103 0.500474 4 Cl px 106 0.330596 4 Cl px 14 -0.310653 1 C s 94 -0.304086 4 Cl px 44 -0.263652 2 C px 43 -0.241809 2 C s 100 0.226500 4 Cl px 46 0.205879 2 C pz 105 -0.192295 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.700257D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262436 4 Cl py 66 -0.215650 3 C py 105 0.190824 4 Cl pz 107 0.189056 4 Cl py 70 -0.187034 3 C py 37 -0.175728 2 C py 67 -0.156804 3 C pz 95 -0.155426 4 Cl py 41 -0.145340 2 C py 62 -0.138334 3 C py Vector 21 Occ=0.000000D+00 E=-7.422276D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.690044 2 C py 74 -0.604870 3 C py 46 0.501759 2 C pz 138 -0.479193 6 H s 148 0.479199 7 H s 75 -0.439806 3 C pz 41 0.362956 2 C py 70 -0.285917 3 C py 42 0.263913 2 C pz 37 0.240784 2 C py Vector 22 Occ=0.000000D+00 E=-3.342875D-04 MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341624 1 C s 43 -4.165264 2 C s 72 1.852527 3 C s 158 -1.302782 8 H s 128 -1.194111 5 H s 44 1.125246 2 C px 138 -1.022437 6 H s 148 -1.022433 7 H s 15 0.578958 1 C px 168 -0.559944 9 H s Vector 23 Occ=0.000000D+00 E= 2.216155D-02 MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.742892 2 C s 72 -2.580757 3 C s 158 2.409739 8 H s 109 -1.922366 4 Cl s 14 1.603798 1 C s 138 -1.569323 6 H s 148 -1.569323 7 H s 73 1.189098 3 C px 168 -1.046085 9 H s 128 0.809976 5 H s Vector 24 Occ=0.000000D+00 E= 2.556107D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.012112 1 C s 168 3.720800 9 H s 72 -3.142537 3 C s 44 3.110029 2 C px 109 -2.149232 4 Cl s 73 -2.068092 3 C px 43 -2.052008 2 C s 128 -1.555301 5 H s 46 1.085841 2 C pz 15 0.905027 1 C px Vector 25 Occ=0.000000D+00 E= 3.434563D-02 MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.027031 1 C s 109 -7.325142 4 Cl s 44 6.337295 2 C px 43 -5.666715 2 C s 46 4.537843 2 C pz 72 4.541961 3 C s 73 -4.086037 3 C px 158 -3.587940 8 H s 45 -3.299576 2 C py 168 2.734137 9 H s Vector 26 Occ=0.000000D+00 E= 4.795781D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.469454 6 H s 148 -3.469473 7 H s 16 -1.067195 1 C py 17 -0.775962 1 C pz 45 0.311207 2 C py 46 0.226217 2 C pz 137 -0.212018 6 H s 147 0.212007 7 H s 70 -0.143438 3 C py 41 0.114523 2 C py Vector 27 Occ=0.000000D+00 E= 5.653625D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.213170 2 C s 14 -6.025467 1 C s 158 -4.514139 8 H s 128 4.093385 5 H s 168 3.754017 9 H s 72 -3.115804 3 C s 15 -1.910031 1 C px 75 -1.704712 3 C pz 73 -1.533762 3 C px 17 1.415016 1 C pz Vector 28 Occ=0.000000D+00 E= 6.288589D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.048637 2 C s 72 -15.868945 3 C s 14 -10.915129 1 C s 46 -6.313279 2 C pz 109 5.890413 4 Cl s 45 4.590534 2 C py 73 4.187256 3 C px 15 -3.351154 1 C px 44 -3.125797 2 C px 128 -2.388140 5 H s Vector 29 Occ=0.000000D+00 E= 8.549355D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.886947 3 C s 46 5.683771 2 C pz 14 -4.990153 1 C s 109 -4.382244 4 Cl s 45 -4.132798 2 C py 128 -3.538025 5 H s 17 -3.301394 1 C pz 44 -2.803054 2 C px 16 2.400512 1 C py 73 -1.807020 3 C px Vector 30 Occ=0.000000D+00 E= 8.916250D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.520735 6 H s 148 -2.520755 7 H s 16 -2.035326 1 C py 17 -1.479909 1 C pz 74 -1.201005 3 C py 45 1.164695 2 C py 75 -0.873312 3 C pz 46 0.846808 2 C pz 137 0.751063 6 H s 147 -0.751072 7 H s Vector 31 Occ=0.000000D+00 E= 9.771082D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.573718 1 C py 17 1.144282 1 C pz 111 -1.009984 4 Cl py 112 -0.734386 4 Cl pz 138 -0.662063 6 H s 148 0.662070 7 H s 45 -0.529469 2 C py 137 -0.500061 6 H s 147 0.500066 7 H s 107 0.487355 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095287D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.088108 1 C s 72 -18.121022 3 C s 44 15.849974 2 C px 43 -9.410758 2 C s 158 -7.623319 8 H s 15 7.569160 1 C px 75 -5.998961 3 C pz 46 -5.397885 2 C pz 168 4.639939 9 H s 74 4.361980 3 C py Vector 33 Occ=0.000000D+00 E= 1.148769D-01 MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.212814 2 C s 72 -27.166897 3 C s 44 8.693671 2 C px 75 -5.874086 3 C pz 128 5.030635 5 H s 46 -4.568464 2 C pz 109 -4.524735 4 Cl s 73 4.338445 3 C px 74 4.271188 3 C py 45 3.321842 2 C py Vector 34 Occ=0.000000D+00 E= 1.294421D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.171608 1 C s 44 5.584012 2 C px 109 -4.104921 4 Cl s 138 -3.721403 6 H s 148 -3.721485 7 H s 168 -2.238553 9 H s 75 -2.175941 3 C pz 128 -1.783693 5 H s 46 1.641168 2 C pz 74 1.582186 3 C py Vector 35 Occ=0.000000D+00 E= 1.347877D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.800700 6 H s 148 -4.800687 7 H s 16 -3.997987 1 C py 17 -2.906966 1 C pz 45 1.476708 2 C py 111 -1.435498 4 Cl py 137 1.227786 6 H s 147 -1.227796 7 H s 46 1.073612 2 C pz 112 -1.043811 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395541D-01 MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.365711 1 C s 72 -13.101322 3 C s 15 5.063095 1 C px 44 3.866346 2 C px 73 2.995875 3 C px 75 -2.621205 3 C pz 46 -2.046415 2 C pz 74 1.905949 3 C py 68 1.591234 3 C s 43 -1.576224 2 C s Vector 37 Occ=0.000000D+00 E= 1.511630D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.385126 3 C s 44 -11.425294 2 C px 14 -11.197399 1 C s 43 -10.969955 2 C s 109 9.877888 4 Cl s 168 -7.387842 9 H s 73 6.016006 3 C px 75 5.598423 3 C pz 46 -4.745402 2 C pz 74 -4.070748 3 C py Vector 38 Occ=0.000000D+00 E= 1.551773D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.102237 8 H s 44 -5.240180 2 C px 72 -5.020906 3 C s 75 4.633979 3 C pz 43 4.254205 2 C s 74 -3.369460 3 C py 46 -3.164765 2 C pz 14 -3.105076 1 C s 15 -2.363284 1 C px 45 2.301141 2 C py Vector 39 Occ=0.000000D+00 E= 1.584434D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.754420 2 C py 46 3.457445 2 C pz 74 -2.068538 3 C py 75 -1.504100 3 C pz 111 -1.483145 4 Cl py 16 -1.241050 1 C py 112 -1.078309 4 Cl pz 138 -1.016414 6 H s 148 1.016482 7 H s 17 -0.902601 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591556D-01 MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.394955 3 C px 43 8.418449 2 C s 14 -8.198474 1 C s 44 -7.660513 2 C px 72 -7.210761 3 C s 109 7.244221 4 Cl s 168 -7.200712 9 H s 46 -6.245024 2 C pz 128 6.032108 5 H s 45 4.541180 2 C py Vector 41 Occ=0.000000D+00 E= 1.680271D-01 MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.813639 2 C s 72 -19.890513 3 C s 128 9.313391 5 H s 158 -9.196034 8 H s 44 8.199603 2 C px 75 -7.415535 3 C pz 46 -6.656706 2 C pz 17 5.653874 1 C pz 74 5.391998 3 C py 45 4.840252 2 C py Vector 42 Occ=0.000000D+00 E= 1.867517D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.790045 3 C s 43 -25.231323 2 C s 46 7.848622 2 C pz 44 -7.158110 2 C px 45 -5.706916 2 C py 75 4.156543 3 C pz 128 -3.500467 5 H s 74 -3.022315 3 C py 168 -2.382021 9 H s 157 -2.252721 8 H s Vector 43 Occ=0.000000D+00 E= 1.911617D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.027465 6 H s 148 -4.027431 7 H s 16 -2.259185 1 C py 45 2.102033 2 C py 137 -2.035404 6 H s 147 2.035405 7 H s 17 -1.642607 1 C pz 46 1.527809 2 C pz 12 1.476869 1 C py 13 1.073891 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027758D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -60.760887 2 C s 14 56.589908 1 C s 72 30.630007 3 C s 44 24.958254 2 C px 109 -22.392854 4 Cl s 46 16.855560 2 C pz 15 13.031593 1 C px 45 -12.256015 2 C py 73 -11.450948 3 C px 158 -5.458676 8 H s Vector 45 Occ=0.000000D+00 E= 2.228108D-01 MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 98.989410 3 C s 14 -68.220929 1 C s 44 -45.383621 2 C px 46 28.911257 2 C pz 43 -28.477647 2 C s 45 -21.022026 2 C py 75 17.408720 3 C pz 15 -16.819005 1 C px 74 -12.658278 3 C py 73 -10.029696 3 C px Vector 46 Occ=0.000000D+00 E= 2.369928D-01 MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.949328 3 C s 43 -45.756832 2 C s 44 -32.395048 2 C px 14 -27.881097 1 C s 75 13.927105 3 C pz 109 13.686974 4 Cl s 46 10.254978 2 C pz 74 -10.126718 3 C py 15 -8.022063 1 C px 45 -7.456626 2 C py Vector 47 Occ=0.000000D+00 E= 2.456511D-01 MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.837370 2 C s 109 -20.222674 4 Cl s 72 -10.130090 3 C s 44 5.409858 2 C px 112 4.630589 4 Cl pz 73 4.194303 3 C px 158 3.988794 8 H s 93 3.723169 4 Cl s 46 3.645747 2 C pz 168 -3.463896 9 H s Vector 48 Occ=0.000000D+00 E= 2.986957D-01 MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.272423 1 C s 109 -11.438101 4 Cl s 10 5.970444 1 C s 46 5.846266 2 C pz 137 -5.318440 6 H s 147 -5.318442 7 H s 72 5.109446 3 C s 39 -4.280665 2 C s 45 -4.250971 2 C py 127 -3.598663 5 H s Vector 49 Occ=0.000000D+00 E= 3.399425D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.902671 1 C s 44 12.963971 2 C px 109 -9.045585 4 Cl s 43 -8.866987 2 C s 73 -8.636499 3 C px 46 5.712737 2 C pz 10 5.162716 1 C s 168 4.443754 9 H s 45 -4.153870 2 C py 40 4.064442 2 C px Vector 50 Occ=0.000000D+00 E= 3.569462D-01 MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.115855 1 C s 44 24.094540 2 C px 109 -12.437030 4 Cl s 72 -10.257667 3 C s 39 -9.202422 2 C s 73 -9.154046 3 C px 75 -9.042201 3 C pz 158 -8.962555 8 H s 68 6.884521 3 C s 74 6.574798 3 C py Vector 51 Occ=0.000000D+00 E= 4.126211D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.697685 1 C py 137 -1.551693 6 H s 147 1.551642 7 H s 17 1.234408 1 C pz 138 -1.150217 6 H s 148 1.150189 7 H s 136 0.692838 6 H s 146 -0.692834 7 H s 45 -0.593748 2 C py 120 0.500263 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155681D-01 MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.750028 3 C s 14 -23.996248 1 C s 44 -17.467771 2 C px 43 -9.937104 2 C s 68 9.742658 3 C s 46 9.454373 2 C pz 45 -6.874489 2 C py 10 -5.574103 1 C s 75 4.002409 3 C pz 15 -3.484508 1 C px Vector 53 Occ=0.000000D+00 E= 4.191464D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.069101 3 C s 43 -6.528740 2 C s 44 -5.290033 2 C px 73 4.505875 3 C px 158 4.517850 8 H s 168 -4.408967 9 H s 93 -4.187904 4 Cl s 75 4.112886 3 C pz 10 3.410800 1 C s 46 3.425652 2 C pz Vector 54 Occ=0.000000D+00 E= 4.312349D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.773061 2 C s 72 -22.706485 3 C s 14 -14.260719 1 C s 46 -8.054971 2 C pz 39 -5.960938 2 C s 45 5.856963 2 C py 73 5.736298 3 C px 109 5.666514 4 Cl s 44 -2.579356 2 C px 35 2.460964 2 C s Vector 55 Occ=0.000000D+00 E= 4.481474D-01 MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.094527 1 C py 17 1.522929 1 C pz 138 -1.447015 6 H s 148 1.447057 7 H s 137 -1.344382 6 H s 147 1.344401 7 H s 45 -1.124507 2 C py 46 -0.817716 2 C pz 136 0.684710 6 H s 146 -0.684728 7 H s Vector 56 Occ=0.000000D+00 E= 4.512525D-01 MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.037353 4 Cl py 111 -0.953052 4 Cl py 108 0.754271 4 Cl pz 112 -0.692965 4 Cl pz 45 0.591876 2 C py 136 0.518779 6 H s 146 -0.518770 7 H s 120 0.493849 4 Cl dxy 46 0.430499 2 C pz 12 -0.418200 1 C py Vector 57 Occ=0.000000D+00 E= 4.516570D-01 MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.546169 2 C s 14 14.273016 1 C s 10 9.847638 1 C s 44 5.539941 2 C px 46 4.146936 2 C pz 109 -3.958676 4 Cl s 72 3.298474 3 C s 45 -3.015339 2 C py 6 -2.988162 1 C s 128 -2.896455 5 H s Vector 58 Occ=0.000000D+00 E= 4.771507D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.730818 1 C s 43 -11.761594 2 C s 44 10.878127 2 C px 39 8.439541 2 C s 72 -6.476196 3 C s 10 -6.416818 1 C s 109 -5.909605 4 Cl s 15 4.651593 1 C px 35 -2.794045 2 C s 6 2.218873 1 C s Vector 59 Occ=0.000000D+00 E= 4.842799D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.353535 4 Cl py 108 0.984207 4 Cl pz 137 0.827045 6 H s 147 -0.827034 7 H s 111 -0.783027 4 Cl py 104 -0.646131 4 Cl py 112 -0.569353 4 Cl pz 105 -0.469820 4 Cl pz 70 0.407482 3 C py 12 -0.396481 1 C py Vector 60 Occ=0.000000D+00 E= 4.897934D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.316201 2 C s 72 -12.481503 3 C s 14 -6.839924 1 C s 109 -5.746035 4 Cl s 168 4.970592 9 H s 73 -3.843854 3 C px 44 3.310045 2 C px 39 2.907424 2 C s 75 -2.639095 3 C pz 167 2.511615 9 H s Vector 61 Occ=0.000000D+00 E= 5.115561D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.562714 1 C s 43 -7.672266 2 C s 44 7.058134 2 C px 15 3.470657 1 C px 10 3.164736 1 C s 158 -3.132690 8 H s 68 -3.098633 3 C s 128 2.786962 5 H s 109 -2.750519 4 Cl s 75 -1.875644 3 C pz Vector 62 Occ=0.000000D+00 E= 5.365529D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.054397 3 C s 43 25.259571 2 C s 14 -10.092972 1 C s 109 10.023106 4 Cl s 46 -9.932786 2 C pz 39 -8.787346 2 C s 45 7.222375 2 C py 73 5.011822 3 C px 68 4.037931 3 C s 128 3.969556 5 H s Vector 63 Occ=0.000000D+00 E= 5.464234D-01 MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.758579 2 C s 14 -15.485019 1 C s 68 -10.886088 3 C s 44 -6.395814 2 C px 10 -5.942026 1 C s 72 -4.769500 3 C s 15 -3.967688 1 C px 64 3.856979 3 C s 73 3.814502 3 C px 46 -3.417870 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464382D-01 MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.836918 2 C py 16 -0.786514 1 C py 138 0.781953 6 H s 148 -0.783320 7 H s 12 0.763501 1 C py 111 -0.607746 4 Cl py 46 0.600118 2 C pz 70 -0.592894 3 C py 17 -0.569550 1 C pz 13 0.555840 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603934D-01 MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.978620 6 H s 148 -2.978672 7 H s 12 2.774698 1 C py 137 -2.221381 6 H s 147 2.221472 7 H s 13 2.017552 1 C pz 16 -1.581043 1 C py 17 -1.149672 1 C pz 136 -0.919478 6 H s 146 0.919493 7 H s Vector 66 Occ=0.000000D+00 E= 5.711016D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.447339 1 C s 39 8.068784 2 C s 44 7.645485 2 C px 68 -6.669694 3 C s 10 6.299432 1 C s 43 -5.398094 2 C s 15 4.327350 1 C px 109 -3.608323 4 Cl s 72 -3.015823 3 C s 11 -2.934310 1 C px Vector 67 Occ=0.000000D+00 E= 5.833854D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.324287 3 C s 43 -25.656920 2 C s 46 9.444891 2 C pz 10 9.166520 1 C s 45 -6.867594 2 C py 14 6.145822 1 C s 109 -5.707380 4 Cl s 127 -4.804731 5 H s 73 -3.950815 3 C px 75 3.268914 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935532D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320844 3 C py 138 -1.100432 6 H s 148 1.100430 7 H s 71 0.960399 3 C pz 74 -0.903400 3 C py 16 0.731349 1 C py 41 -0.729880 2 C py 75 -0.656900 3 C pz 45 0.593953 2 C py 17 0.531803 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285377D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552690 1 C py 137 -1.325434 6 H s 147 1.325325 7 H s 45 -1.154084 2 C py 13 1.129019 1 C pz 46 -0.839123 2 C pz 138 0.814154 6 H s 148 -0.814181 7 H s 41 0.654959 2 C py 136 -0.631228 6 H s Vector 70 Occ=0.000000D+00 E= 6.329596D-01 MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.036388 4 Cl s 93 -7.248311 4 Cl s 10 6.510415 1 C s 44 -5.370167 2 C px 39 -4.837836 2 C s 46 -3.863517 2 C pz 72 -3.606764 3 C s 137 -2.935749 6 H s 147 -2.935779 7 H s 45 2.809265 2 C py Vector 71 Occ=0.000000D+00 E= 6.520607D-01 MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.260721 4 Cl s 10 -12.377755 1 C s 39 12.410428 2 C s 14 -10.734037 1 C s 93 -9.392850 4 Cl s 43 -7.029459 2 C s 46 -7.044700 2 C pz 45 5.122348 2 C py 137 3.726453 6 H s 147 3.726486 7 H s Vector 72 Occ=0.000000D+00 E= 6.794461D-01 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.001879 1 C s 44 20.875224 2 C px 109 -15.682912 4 Cl s 43 -14.499577 2 C s 73 -12.565559 3 C px 46 9.424390 2 C pz 10 9.008023 1 C s 45 -6.852899 2 C py 167 6.499819 9 H s 158 -6.446140 8 H s Vector 73 Occ=0.000000D+00 E= 6.800356D-01 MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.784131 2 C py 41 1.734462 2 C py 12 -1.558832 1 C py 46 -1.298268 2 C pz 42 1.261103 2 C pz 13 -1.133347 1 C pz 16 1.002795 1 C py 17 0.729303 1 C pz 138 -0.712282 6 H s 148 0.712345 7 H s Vector 74 Occ=0.000000D+00 E= 7.208476D-01 MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.447593 1 C s 72 -19.713496 3 C s 44 16.733111 2 C px 68 10.118937 3 C s 109 -8.126885 4 Cl s 15 6.822723 1 C px 10 -6.439391 1 C s 75 -5.507079 3 C pz 39 -5.465798 2 C s 40 -4.779033 2 C px Vector 75 Occ=0.000000D+00 E= 7.386337D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.278245 2 C s 72 -19.451873 3 C s 39 -17.406862 2 C s 68 12.941774 3 C s 14 -5.439005 1 C s 75 -4.611763 3 C pz 71 4.503511 3 C pz 46 -4.431296 2 C pz 10 4.401991 1 C s 42 4.365376 2 C pz Vector 76 Occ=0.000000D+00 E= 7.770955D-01 MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.509993 3 C s 43 -10.706710 2 C s 39 8.795162 2 C s 44 -6.927169 2 C px 10 -6.058536 1 C s 68 -4.451402 3 C s 69 3.460899 3 C px 109 2.933963 4 Cl s 14 -2.527416 1 C s 75 2.324231 3 C pz Vector 77 Occ=0.000000D+00 E= 8.130888D-01 MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.898155 1 C s 72 -15.938545 3 C s 44 10.994442 2 C px 10 -7.002420 1 C s 68 4.788775 3 C s 15 4.555274 1 C px 46 -3.922564 2 C pz 40 -3.874507 2 C px 75 -3.570595 3 C pz 42 3.409190 2 C pz Vector 78 Occ=0.000000D+00 E= 8.519906D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752494 2 C py 154 0.709375 7 H pz 143 0.633014 6 H py 42 0.547158 2 C pz 45 -0.464435 2 C py 83 0.445458 3 C dxy 133 -0.411973 5 H py 70 -0.379084 3 C py 144 -0.347700 6 H pz 46 -0.337707 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993552D-01 MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.805427 1 C s 40 -5.229256 2 C px 68 4.671983 3 C s 72 -4.505939 3 C s 69 3.523948 3 C px 93 -3.064568 4 Cl s 44 2.885684 2 C px 71 2.837055 3 C pz 166 -2.205218 9 H s 70 -2.062887 3 C py Vector 80 Occ=0.000000D+00 E= 9.138759D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.554972 4 Cl py 25 0.547892 1 C dxy 83 -0.548155 3 C dxy 133 -0.526648 5 H py 41 -0.520174 2 C py 136 0.519432 6 H s 146 -0.519433 7 H s 137 -0.515865 6 H s 147 0.515876 7 H s 173 0.417313 9 H py Vector 81 Occ=0.000000D+00 E= 9.361451D-01 MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.722841 3 C s 10 10.552537 1 C s 43 -8.626208 2 C s 40 8.014322 2 C px 46 5.033281 2 C pz 44 -4.785264 2 C px 68 -4.421632 3 C s 45 -3.659801 2 C py 11 3.522190 1 C px 14 -3.345417 1 C s Vector 82 Occ=0.000000D+00 E= 9.416299D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.716310 2 C py 70 -1.293732 3 C py 42 1.247916 2 C pz 71 -0.940722 3 C pz 12 -0.792536 1 C py 13 -0.576268 1 C pz 173 0.530389 9 H py 45 -0.502112 2 C py 85 0.459880 3 C dyy 87 -0.459879 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.548657D-01 MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.957343 4 Cl s 10 -8.347744 1 C s 14 -6.159234 1 C s 42 -5.945267 2 C pz 40 -4.912164 2 C px 68 -4.676065 3 C s 43 4.521018 2 C s 41 4.322934 2 C py 92 -4.017060 4 Cl s 69 3.718780 3 C px Vector 84 Occ=0.000000D+00 E= 1.010984D+00 MO Center= 1.1D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927304 8 H py 70 0.914216 3 C py 136 -0.818107 6 H s 146 0.818106 7 H s 12 0.776996 1 C py 164 -0.674262 8 H pz 71 0.664739 3 C pz 173 -0.618492 9 H py 13 0.564971 1 C pz 27 -0.543625 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027753D+00 MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.434911 3 C s 39 -8.313643 2 C s 68 4.804046 3 C s 42 3.530395 2 C pz 43 -3.287905 2 C s 46 3.077594 2 C pz 10 2.651561 1 C s 41 -2.567032 2 C py 109 -2.486568 4 Cl s 69 -2.331564 3 C px Vector 86 Occ=0.000000D+00 E= 1.094195D+00 MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.791463 1 C s 72 -6.840314 3 C s 39 -6.546121 2 C s 14 5.722039 1 C s 44 3.493439 2 C px 43 3.089143 2 C s 40 3.013678 2 C px 126 2.282622 5 H s 35 2.093762 2 C s 6 -2.053726 1 C s Vector 87 Occ=0.000000D+00 E= 1.108082D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.247246 1 C py 136 -1.942586 6 H s 146 1.942597 7 H s 13 1.633997 1 C pz 16 -1.211646 1 C py 41 -1.092676 2 C py 83 -1.008569 3 C dxy 138 1.004395 6 H s 148 -1.004401 7 H s 17 -0.880993 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118483D+00 MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.206332 3 C s 43 -11.699465 2 C s 39 5.635522 2 C s 46 5.484187 2 C pz 44 -4.347745 2 C px 45 -3.987672 2 C py 68 3.499838 3 C s 10 -3.236447 1 C s 42 -3.004189 2 C pz 13 2.932707 1 C pz Vector 89 Occ=0.000000D+00 E= 1.164098D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.236656 1 C py 13 1.626332 1 C pz 25 1.220550 1 C dxy 83 1.156812 3 C dxy 137 -0.942822 6 H s 147 0.942820 7 H s 26 0.887505 1 C dxz 41 -0.862700 2 C py 84 0.841144 3 C dxz 54 0.817915 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180745D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.283784 1 C s 43 -12.842918 2 C s 10 7.622634 1 C s 44 7.324698 2 C px 109 -3.877234 4 Cl s 72 3.536840 3 C s 11 2.805313 1 C px 15 2.741288 1 C px 39 -2.408826 2 C s 35 -2.381490 2 C s Vector 91 Occ=0.000000D+00 E= 1.223210D+00 MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.677415 3 C s 39 -4.713488 2 C s 109 -4.097754 4 Cl s 72 3.689995 3 C s 46 3.570502 2 C pz 64 -3.242599 3 C s 43 -2.749085 2 C s 82 -2.669939 3 C dxx 45 -2.596196 2 C py 14 2.502491 1 C s Vector 92 Occ=0.000000D+00 E= 1.239478D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.522604 1 C py 54 1.320938 2 C dxy 13 1.107112 1 C pz 25 -1.005089 1 C dxy 55 0.960477 2 C dxz 85 0.964167 3 C dyy 87 -0.964164 3 C dzz 136 -0.853083 6 H s 146 0.853100 7 H s 56 0.745338 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257326D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.681086 1 C s 43 -6.253722 2 C s 93 -4.605060 4 Cl s 44 2.746338 2 C px 42 2.518635 2 C pz 39 2.491935 2 C s 11 2.400953 1 C px 72 2.304108 3 C s 35 -2.240259 2 C s 40 -1.971352 2 C px Vector 94 Occ=0.000000D+00 E= 1.273586D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.673160 3 C s 69 -4.340743 3 C px 39 -3.679881 2 C s 64 -3.490475 3 C s 10 -3.398608 1 C s 42 3.320399 2 C pz 93 -2.855926 4 Cl s 44 2.471977 2 C px 85 -2.454020 3 C dyy 41 -2.414338 2 C py Vector 95 Occ=0.000000D+00 E= 1.314346D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.815925 3 C s 43 -11.134831 2 C s 10 10.164547 1 C s 40 7.305396 2 C px 14 6.291752 1 C s 68 -6.079425 3 C s 109 -5.759325 4 Cl s 46 5.716400 2 C pz 73 -5.091817 3 C px 11 4.215176 1 C px Vector 96 Occ=0.000000D+00 E= 1.365399D+00 MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.719768 3 C dxy 12 1.621796 1 C py 137 -1.370294 6 H s 147 1.370286 7 H s 84 -1.250477 3 C dxz 13 1.179243 1 C pz 54 1.019711 2 C dxy 56 -0.911893 2 C dyy 58 0.911919 2 C dzz 144 0.871605 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393601D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.876448 2 C s 43 -17.685945 2 C s 72 13.121307 3 C s 68 -5.952767 3 C s 35 -3.728883 2 C s 56 -3.467691 2 C dyy 58 -3.178392 2 C dzz 46 2.731439 2 C pz 11 -2.669675 1 C px 24 -2.614869 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425092D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.832555 3 C s 43 -7.168550 2 C s 44 -6.039122 2 C px 14 -5.287763 1 C s 39 4.432659 2 C s 109 3.528621 4 Cl s 42 -3.299025 2 C pz 126 -3.144031 5 H s 69 2.883827 3 C px 75 2.809475 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443428D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.094962 2 C s 39 -12.139987 2 C s 14 -9.601302 1 C s 68 7.872351 3 C s 72 -7.690662 3 C s 44 -3.897127 2 C px 71 3.797942 3 C pz 157 3.451242 8 H s 73 3.350190 3 C px 40 -2.889666 2 C px Vector 100 Occ=0.000000D+00 E= 1.446676D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.875219 6 H s 146 -2.875158 7 H s 27 2.155783 1 C dyy 29 -2.155770 1 C dzz 12 -2.053575 1 C py 13 -1.493248 1 C pz 28 -1.397399 1 C dyz 138 -1.402986 6 H s 148 1.402947 7 H s 8 -1.210278 1 C py Vector 101 Occ=0.000000D+00 E= 1.468530D+00 MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.930750 1 C s 14 11.198976 1 C s 44 8.115719 2 C px 6 -5.854039 1 C s 68 5.028030 3 C s 27 -4.645781 1 C dyy 43 -4.605720 2 C s 24 -4.441797 1 C dxx 29 -4.440503 1 C dzz 109 -4.379960 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.484020D+00 MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.284352 1 C s 68 -6.674522 3 C s 44 6.460994 2 C px 109 -3.903650 4 Cl s 43 -3.828013 2 C s 73 -3.527932 3 C px 158 -3.535897 8 H s 87 2.921602 3 C dzz 126 -2.851821 5 H s 167 2.763220 9 H s Vector 103 Occ=0.000000D+00 E= 1.507451D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.586963 1 C dxy 26 2.608195 1 C dxz 136 2.458010 6 H s 146 -2.458029 7 H s 54 2.116182 2 C dxy 153 -1.698173 7 H py 144 -1.671487 6 H pz 12 -1.617341 1 C py 55 1.538753 2 C dxz 137 1.506746 6 H s Vector 104 Occ=0.000000D+00 E= 1.513013D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.187932 3 C s 39 -9.789422 2 C s 14 5.887596 1 C s 72 -5.559437 3 C s 44 3.788671 2 C px 10 3.506200 1 C s 157 -2.432614 8 H s 86 -2.155314 3 C dyz 75 -2.032605 3 C pz 156 -2.016727 8 H s Vector 105 Occ=0.000000D+00 E= 1.568925D+00 MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.570173 3 C s 10 6.699362 1 C s 44 -5.852145 2 C px 43 -3.935528 2 C s 14 -3.850337 1 C s 166 -3.605439 9 H s 69 2.692480 3 C px 156 2.673294 8 H s 167 -2.611423 9 H s 82 2.377157 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.606078D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.544708 1 C s 6 5.325660 1 C s 43 -4.819614 2 C s 136 -3.505508 6 H s 146 -3.505497 7 H s 27 3.247277 1 C dyy 29 3.191242 1 C dzz 137 -3.049480 6 H s 147 -3.049474 7 H s 39 2.999979 2 C s Vector 107 Occ=0.000000D+00 E= 1.698354D+00 MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.357791 1 C s 10 -6.531849 1 C s 44 5.088993 2 C px 43 -4.897338 2 C s 6 3.976068 1 C s 39 3.910129 2 C s 126 -3.829052 5 H s 93 3.405490 4 Cl s 109 -3.319401 4 Cl s 55 3.294727 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.815769D+00 MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.238300 4 Cl s 109 -12.497781 4 Cl s 14 12.292567 1 C s 44 6.504004 2 C px 43 -6.191429 2 C s 46 5.536279 2 C pz 72 5.243857 3 C s 119 -4.740724 4 Cl dxx 124 -4.618558 4 Cl dzz 122 -4.517870 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853789D+00 MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.301347 4 Cl s 82 5.149337 3 C dxx 166 -4.994618 9 H s 55 -4.312433 2 C dxz 10 -3.914383 1 C s 54 3.135670 2 C dxy 57 2.892980 2 C dyz 26 -2.250896 1 C dxz 58 -2.142758 2 C dzz 86 1.991626 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984378D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.484862 3 C s 93 -6.393084 4 Cl s 156 -6.193073 8 H s 43 -5.690173 2 C s 53 -5.506017 2 C dxx 6 4.946565 1 C s 82 4.913210 3 C dxx 109 4.862968 4 Cl s 87 4.086233 3 C dzz 166 -4.050414 9 H s Vector 111 Occ=0.000000D+00 E= 2.312792D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707232 4 Cl py 101 1.560536 4 Cl py 105 -1.241368 4 Cl pz 102 1.134702 4 Cl pz 107 1.013175 4 Cl py 108 0.736704 4 Cl pz 95 -0.609754 4 Cl py 111 -0.526603 4 Cl py 136 0.521341 6 H s 146 -0.521340 7 H s Vector 112 Occ=0.000000D+00 E= 2.402467D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381978 4 Cl dxy 115 1.004869 4 Cl dxz 120 -0.895688 4 Cl dxy 121 -0.651276 4 Cl dxz 116 0.378381 4 Cl dyy 118 -0.378382 4 Cl dzz 25 0.317167 1 C dxy 54 0.276883 2 C dxy 122 -0.255354 4 Cl dyy 124 0.255353 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.414003D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.214778 3 C s 14 -7.926614 1 C s 44 -5.668763 2 C px 43 -4.269791 2 C s 46 3.538857 2 C pz 45 -2.573184 2 C py 75 2.294575 3 C pz 15 -2.238757 1 C px 103 -2.077087 4 Cl px 10 1.763267 1 C s Vector 114 Occ=0.000000D+00 E= 2.445678D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.210569 2 C s 72 -4.201530 3 C s 10 -3.187110 1 C s 39 3.029342 2 C s 14 -2.405712 1 C s 68 -1.679043 3 C s 46 -1.508291 2 C pz 6 1.314909 1 C s 109 1.231685 4 Cl s 45 1.096715 2 C py Vector 115 Occ=0.000000D+00 E= 2.510746D+00 MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.851829 4 Cl s 72 3.703630 3 C s 14 2.966959 1 C s 46 2.331526 2 C pz 68 2.328988 3 C s 10 -2.105034 1 C s 40 -2.082914 2 C px 43 -2.057326 2 C s 126 -1.913484 5 H s 45 -1.695307 2 C py Vector 116 Occ=0.000000D+00 E= 2.532224D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz 122 -0.721418 4 Cl dyy 124 0.721416 4 Cl dzz 114 -0.667638 4 Cl dxy 120 0.584188 4 Cl dxy 117 -0.533514 4 Cl dyz 136 0.521387 6 H s 146 -0.521389 7 H s 115 -0.485458 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590890D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.105350 2 C s 14 2.826042 1 C s 44 2.788780 2 C px 93 -2.759963 4 Cl s 68 -2.496741 3 C s 72 -2.037331 3 C s 82 1.980351 3 C dxx 166 -1.809300 9 H s 119 1.496643 4 Cl dxx 58 -1.417860 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603225D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.158379 6 H s 146 -2.158369 7 H s 12 -1.222191 1 C py 138 -0.921992 6 H s 148 0.921991 7 H s 135 -0.910949 6 H s 145 0.910947 7 H s 13 -0.888686 1 C pz 16 0.892976 1 C py 153 -0.693876 7 H py Vector 119 Occ=0.000000D+00 E= 2.750665D+00 MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.072160 4 Cl s 126 -3.132082 5 H s 14 -3.112376 1 C s 43 3.083333 2 C s 39 -1.854952 2 C s 6 1.678650 1 C s 121 1.517582 4 Cl dxz 57 1.286801 2 C dyz 92 -1.220743 4 Cl s 42 -1.195392 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808328D+00 MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806520 6 H s 146 -1.806520 7 H s 12 -1.066682 1 C py 37 -1.009820 2 C py 25 0.795335 1 C dxy 33 0.795211 2 C py 41 0.797639 2 C py 13 -0.775606 1 C pz 38 -0.734264 2 C pz 45 -0.662800 2 C py Vector 121 Occ=0.000000D+00 E= 2.842130D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.032436 3 C s 14 -4.805178 1 C s 156 4.561690 8 H s 43 -3.494066 2 C s 82 -2.971201 3 C dxx 44 -2.951583 2 C px 64 -2.853361 3 C s 10 2.653460 1 C s 46 2.557894 2 C pz 166 2.462693 9 H s Vector 122 Occ=0.000000D+00 E= 2.870615D+00 MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.472045 3 C s 14 6.355760 1 C s 44 3.987211 2 C px 166 -3.058830 9 H s 156 -2.613067 8 H s 109 -2.545979 4 Cl s 68 2.437212 3 C s 43 2.373046 2 C s 39 -2.071594 2 C s 136 2.066985 6 H s Vector 123 Occ=0.000000D+00 E= 2.910611D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091757 3 C py 37 -0.903189 2 C py 62 -0.791339 3 C py 67 0.793843 3 C pz 38 -0.656730 2 C pz 33 0.583811 2 C py 63 -0.575401 3 C pz 83 -0.471308 3 C dxy 34 0.424502 2 C pz 85 -0.367895 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963180D+00 MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.715149 9 H s 40 3.649300 2 C px 69 -3.491709 3 C px 93 -3.469730 4 Cl s 10 2.998656 1 C s 156 -2.396497 8 H s 42 1.824318 2 C pz 39 -1.648279 2 C s 71 -1.490755 3 C pz 43 1.436547 2 C s Vector 125 Occ=0.000000D+00 E= 3.025834D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.294567 1 C s 43 -3.801461 2 C s 136 3.650995 6 H s 146 3.650996 7 H s 6 -3.473323 1 C s 126 3.376328 5 H s 166 3.307781 9 H s 64 -3.233305 3 C s 156 2.405467 8 H s 93 2.341969 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141150D+00 MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.806914 1 C s 40 2.568473 2 C px 93 -2.387226 4 Cl s 14 1.801850 1 C s 68 -1.760041 3 C s 72 -1.688980 3 C s 71 -1.430279 3 C pz 136 -1.435328 6 H s 146 -1.435218 7 H s 11 1.353589 1 C px Vector 127 Occ=0.000000D+00 E= 3.145774D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.852816 6 H s 146 -1.852897 7 H s 12 -1.207746 1 C py 25 0.972377 1 C dxy 13 -0.878163 1 C pz 77 0.765074 3 C dxy 8 -0.723486 1 C py 26 0.707036 1 C dxz 19 -0.560721 1 C dxy 78 0.556271 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173396D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.302878 2 C s 72 -3.557211 3 C s 39 -2.558034 2 C s 64 2.453012 3 C s 14 -2.150857 1 C s 68 -1.777504 3 C s 46 -1.605202 2 C pz 87 1.593090 3 C dzz 85 1.425330 3 C dyy 93 1.416774 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178652D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.839349 6 H s 146 -0.839396 7 H s 48 -0.585061 2 C dxy 79 0.559566 3 C dyy 81 -0.559568 3 C dzz 37 0.498573 2 C py 49 -0.425421 2 C dxz 38 0.362529 2 C pz 80 -0.362700 3 C dyz 135 -0.357788 6 H s Vector 130 Occ=0.000000D+00 E= 3.230023D+00 MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.925401 3 C dxy 25 0.920101 1 C dxy 19 -0.749931 1 C dxy 78 -0.672878 3 C dxz 26 0.669028 1 C dxz 136 0.631085 6 H s 146 -0.631062 7 H s 20 -0.545296 1 C dxz 83 0.510497 3 C dxy 27 0.417557 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260382D+00 MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.189087 2 C s 68 -3.894508 3 C s 14 -3.616227 1 C s 72 -2.778881 3 C s 126 -2.386664 5 H s 82 2.017236 3 C dxx 64 1.844534 3 C s 57 1.412240 2 C dyz 6 1.375022 1 C s 46 -1.342394 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277655D+00 MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.869142 1 C s 68 2.828381 3 C s 43 -2.554335 2 C s 10 2.538560 1 C s 93 -2.207686 4 Cl s 44 2.161925 2 C px 42 2.041932 2 C pz 40 1.952712 2 C px 69 -1.847362 3 C px 39 -1.754602 2 C s Vector 133 Occ=0.000000D+00 E= 3.405575D+00 MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.415849 1 C s 72 6.826474 3 C s 43 -5.853977 2 C s 40 5.427332 2 C px 109 -3.114545 4 Cl s 14 3.060143 1 C s 46 3.032196 2 C pz 11 3.001626 1 C px 68 -2.574885 3 C s 45 -2.204781 2 C py Vector 134 Occ=0.000000D+00 E= 3.466452D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.054062 1 C dxy 8 1.015975 1 C py 26 -0.766435 1 C dxz 9 0.738743 1 C pz 48 -0.661963 2 C dxy 19 0.601508 1 C dxy 144 0.600700 6 H pz 136 -0.594699 6 H s 146 0.594697 7 H s 153 0.595098 7 H py Vector 135 Occ=0.000000D+00 E= 3.504452D+00 MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.653298 3 C s 44 -3.205588 2 C px 14 -2.910169 1 C s 68 -2.835081 3 C s 166 -2.528918 9 H s 69 2.087808 3 C px 64 1.949973 3 C s 65 1.885853 3 C px 6 -1.821342 1 C s 136 1.733195 6 H s Vector 136 Occ=0.000000D+00 E= 3.508047D+00 MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.704121 3 C s 10 4.623317 1 C s 43 -3.864672 2 C s 68 -3.071061 3 C s 40 2.798844 2 C px 6 -2.698187 1 C s 11 2.645549 1 C px 42 -1.924555 2 C pz 29 -1.905345 1 C dzz 46 1.886184 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564394D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.609735 2 C dxy 12 1.503348 1 C py 25 1.204208 1 C dxy 55 1.170469 2 C dxz 13 1.093116 1 C pz 136 -1.092583 6 H s 146 1.092589 7 H s 48 -0.907716 2 C dxy 26 0.875613 1 C dxz 19 -0.756550 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573214D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.324853 1 C s 72 -3.236994 3 C s 156 -3.146216 8 H s 126 3.129434 5 H s 64 2.804484 3 C s 44 2.518828 2 C px 9 2.033067 1 C pz 43 1.990041 2 C s 109 -1.980840 4 Cl s 10 1.969222 1 C s Vector 139 Occ=0.000000D+00 E= 3.614446D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.922192 2 C s 68 -4.427240 3 C s 43 -4.223613 2 C s 72 3.016267 3 C s 42 -2.975887 2 C pz 53 2.607361 2 C dxx 6 -2.506761 1 C s 10 -2.398694 1 C s 24 -2.190394 1 C dxx 69 2.181714 3 C px Vector 140 Occ=0.000000D+00 E= 3.621579D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173580 6 H s 146 -3.173523 7 H s 8 -2.577095 1 C py 9 -1.873879 1 C pz 12 -1.881744 1 C py 13 -1.368257 1 C pz 153 -1.346339 7 H py 27 1.319949 1 C dyy 29 -1.319984 1 C dzz 144 -1.297302 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672685D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.784502 8 H s 64 4.544842 3 C s 43 3.301377 2 C s 72 -3.179043 3 C s 166 -3.000094 9 H s 82 2.734129 3 C dxx 87 2.550636 3 C dzz 86 -2.341163 3 C dyz 126 -2.136246 5 H s 53 -2.091034 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689599D+00 MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.980289 2 C dxy 48 -0.759608 2 C dxy 56 0.741385 2 C dyy 58 -0.741386 2 C dzz 55 0.712789 2 C dxz 70 -0.669093 3 C py 50 -0.629191 2 C dyy 52 0.629192 2 C dzz 49 -0.552327 2 C dxz 25 0.538805 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.790010D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.051910 2 C s 14 3.005571 1 C s 84 -2.654345 3 C dxz 156 2.568536 8 H s 72 1.975736 3 C s 83 1.930035 3 C dxy 67 1.715705 3 C pz 55 1.546060 2 C dxz 6 -1.524718 1 C s 26 1.485549 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812509D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719290 7 H pz 140 0.664976 6 H py 130 -0.588155 5 H py 154 -0.529678 7 H pz 143 -0.493609 6 H py 133 0.450338 5 H py 131 -0.427663 5 H pz 134 0.327452 5 H pz 141 -0.281248 6 H pz 41 0.196786 2 C py Vector 145 Occ=0.000000D+00 E= 3.821362D+00 MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.755686 1 C s 44 4.904156 2 C px 72 -3.417153 3 C s 28 -2.242759 1 C dyz 68 2.048742 3 C s 6 -2.027980 1 C s 40 -1.970423 2 C px 75 -1.854314 3 C pz 158 -1.784716 8 H s 53 1.736928 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888339D+00 MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.033675 2 C s 166 -3.808659 9 H s 72 -3.550198 3 C s 82 3.195597 3 C dxx 65 2.304566 3 C px 39 -1.811948 2 C s 55 -1.784182 2 C dxz 14 -1.755615 1 C s 40 1.594384 2 C px 172 1.403832 9 H px Vector 147 Occ=0.000000D+00 E= 3.954083D+00 MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.682694 1 C dxy 139 0.629226 6 H px 149 -0.629225 7 H px 8 -0.554794 1 C py 160 0.522422 8 H py 26 0.496405 1 C dxz 19 -0.473398 1 C dxy 136 0.461250 6 H s 146 -0.461255 7 H s 142 -0.433281 6 H px Vector 148 Occ=0.000000D+00 E= 3.976154D+00 MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.776221 9 H py 173 -0.619482 9 H py 171 0.564410 9 H pz 160 0.466233 8 H py 174 -0.450441 9 H pz 77 -0.401808 3 C dxy 83 0.392620 3 C dxy 163 -0.384430 8 H py 70 0.374299 3 C py 161 0.339008 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009546D+00 MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706201 3 C dxy 83 -0.697233 3 C dxy 160 0.604936 8 H py 163 -0.549664 8 H py 78 0.513494 3 C dxz 84 -0.506975 3 C dxz 170 -0.509058 9 H py 173 0.474806 9 H py 161 0.439862 8 H pz 164 -0.399671 8 H pz Vector 150 Occ=0.000000D+00 E= 4.017134D+00 MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.554737 3 C s 14 -2.690421 1 C s 39 1.860450 2 C s 46 1.774972 2 C pz 44 -1.366990 2 C px 45 -1.290623 2 C py 109 -1.133968 4 Cl s 43 -1.094383 2 C s 53 -1.013399 2 C dxx 68 -0.950274 3 C s Vector 151 Occ=0.000000D+00 E= 4.052848D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.673354 1 C s 39 -3.135503 2 C s 68 2.341609 3 C s 156 -1.494800 8 H s 40 -1.385193 2 C px 126 -1.391331 5 H s 11 -1.341987 1 C px 7 -1.221505 1 C px 72 -1.152372 3 C s 137 -1.155003 6 H s Vector 152 Occ=0.000000D+00 E= 4.114399D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772051 1 C py 130 0.771781 5 H py 133 -0.765094 5 H py 13 0.561380 1 C pz 131 0.561182 5 H pz 134 -0.556321 5 H pz 8 -0.515723 1 C py 27 0.499442 1 C dyy 29 -0.499439 1 C dzz 19 0.486434 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146090D+00 MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.876343 3 C s 39 1.756545 2 C s 14 -1.155205 1 C s 28 -1.153465 1 C dyz 55 -1.073805 2 C dxz 82 1.076082 3 C dxx 71 -1.034775 3 C pz 42 -0.973877 2 C pz 13 0.920631 1 C pz 40 0.838589 2 C px Vector 154 Occ=0.000000D+00 E= 4.159795D+00 MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.811434 2 C s 68 -2.994227 3 C s 55 2.107069 2 C dxz 54 -1.532098 2 C dxy 166 1.464496 9 H s 82 -1.415029 3 C dxx 14 1.282758 1 C s 72 -1.269603 3 C s 69 1.229981 3 C px 57 -1.172093 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182801D+00 MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.433763 3 C s 64 -2.746053 3 C s 39 -2.695004 2 C s 82 -2.699750 3 C dxx 166 2.132563 9 H s 57 -2.095335 2 C dyz 14 -1.678517 1 C s 43 1.539941 2 C s 58 1.531999 2 C dzz 126 1.387121 5 H s Vector 156 Occ=0.000000D+00 E= 4.264080D+00 MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.472356 2 C s 10 3.281526 1 C s 93 -2.462282 4 Cl s 68 2.089432 3 C s 166 -2.013210 9 H s 82 1.710637 3 C dxx 11 1.557161 1 C px 42 1.473678 2 C pz 57 1.438317 2 C dyz 72 1.402866 3 C s Vector 157 Occ=0.000000D+00 E= 4.478925D+00 MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.693431 2 C s 72 4.506490 3 C s 14 4.461625 1 C s 109 -3.459616 4 Cl s 68 -3.424720 3 C s 39 3.180325 2 C s 93 2.548831 4 Cl s 46 2.471057 2 C pz 156 2.057046 8 H s 10 1.793434 1 C s Vector 158 Occ=0.000000D+00 E= 4.593811D+00 MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.084941 4 Cl s 92 6.287403 4 Cl s 14 6.072334 1 C s 109 -5.747656 4 Cl s 119 -3.976315 4 Cl dxx 122 -3.866676 4 Cl dyy 124 -3.842254 4 Cl dzz 91 -3.415007 4 Cl s 44 3.011476 2 C px 116 -2.938231 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771440D+00 MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.517114 4 Cl s 109 -2.805690 4 Cl s 14 -2.735786 1 C s 43 2.521250 2 C s 6 -2.492569 1 C s 53 2.492417 2 C dxx 64 -2.308044 3 C s 82 -2.271128 3 C dxx 166 2.277484 9 H s 35 2.219299 2 C s Vector 160 Occ=0.000000D+00 E= 5.067782D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.136114 1 C s 44 3.313040 2 C px 109 -2.300908 4 Cl s 72 -2.212774 3 C s 73 -1.668490 3 C px 167 1.360140 9 H s 65 1.335622 3 C px 93 1.330879 4 Cl s 75 -1.207518 3 C pz 157 -1.112753 8 H s Vector 161 Occ=0.000000D+00 E= 5.070476D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164830 1 C py 136 -0.872686 6 H s 146 0.872686 7 H s 150 0.859497 7 H py 9 0.846977 1 C pz 141 0.797991 6 H pz 19 -0.738673 1 C dxy 21 -0.598412 1 C dyy 23 0.598411 1 C dzz 20 -0.537109 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106251D+00 MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689166 2 C s 14 -2.886455 1 C s 36 2.027023 2 C px 67 -1.984939 3 C pz 44 -1.963928 2 C px 39 -1.942237 2 C s 35 1.714112 2 C s 72 -1.633959 3 C s 38 -1.526904 2 C pz 84 1.456300 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.210261D+00 MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.701785 2 C s 14 -1.852562 1 C s 55 -1.844895 2 C dxz 57 1.543348 2 C dyz 82 1.516082 3 C dxx 126 -1.405383 5 H s 44 -1.356067 2 C px 9 -1.344156 1 C pz 54 1.341466 2 C dxy 39 -1.289181 2 C s Vector 164 Occ=0.000000D+00 E= 8.662440D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.837492 2 C s 39 -5.120900 2 C s 64 -5.089491 3 C s 35 -4.764096 2 C s 72 -3.420550 3 C s 14 -3.327192 1 C s 68 -3.030840 3 C s 47 2.376274 2 C dxx 50 2.364064 2 C dyy 52 2.354443 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849318D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.430208 1 C s 6 6.472428 1 C s 14 3.601827 1 C s 21 -3.115217 1 C dyy 23 -3.111453 1 C dzz 18 -3.075219 1 C dxx 43 -2.868061 2 C s 29 -2.481674 1 C dzz 27 -2.441404 1 C dyy 24 -2.397747 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969908D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455745 2 C s 68 -6.147365 3 C s 64 -4.450240 3 C s 35 4.097369 2 C s 43 -3.271373 2 C s 72 3.072181 3 C s 10 -2.682794 1 C s 79 2.291753 3 C dyy 81 2.291985 3 C dzz 76 2.273175 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440502D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.273639 4 Cl s 92 4.877685 4 Cl s 90 -3.143875 4 Cl s 109 -3.087540 4 Cl s 113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy 118 -2.633045 4 Cl dzz 14 2.283509 1 C s 119 -2.087003 4 Cl dxx 122 -2.072579 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596985D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789286 4 Cl py 95 2.764684 4 Cl py 99 2.028155 4 Cl pz 96 2.010266 4 Cl pz 101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz 104 1.049728 4 Cl py 105 0.763281 4 Cl pz 107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625977D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.994651 3 C s 97 -3.095953 4 Cl px 94 -3.076852 4 Cl px 14 -2.920637 1 C s 43 -2.583936 2 C s 44 -2.378204 2 C px 100 2.240219 4 Cl px 46 1.804146 2 C pz 45 -1.311836 2 C py 103 -1.292721 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747813D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.592265 4 Cl pz 99 2.578902 4 Cl pz 10 2.390204 1 C s 102 -2.068338 4 Cl pz 43 -1.888737 2 C s 95 -1.884897 4 Cl py 98 -1.875180 4 Cl py 105 1.694122 4 Cl pz 94 1.632696 4 Cl px 97 1.624481 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478327D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.357511 2 C s 64 -5.367622 3 C s 39 -4.832121 2 C s 68 -4.778516 3 C s 14 -4.078491 1 C s 60 3.341680 3 C s 35 -3.186956 2 C s 72 -2.811287 3 C s 31 2.717325 2 C s 6 -2.103384 1 C s Vector 172 Occ=0.000000D+00 E= 3.551410D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.880821 1 C s 6 5.728019 1 C s 2 -4.396987 1 C s 14 3.012250 1 C s 29 -2.731799 1 C dzz 21 -2.694544 1 C dyy 23 -2.686460 1 C dzz 18 -2.647274 1 C dxx 24 -2.652866 1 C dxx 27 -2.642451 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580927D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.645817 2 C s 68 -6.803495 3 C s 43 -5.571366 2 C s 72 4.464838 3 C s 35 4.340831 2 C s 31 -3.605227 2 C s 64 -3.118154 3 C s 60 2.827817 3 C s 53 -2.523187 2 C dxx 56 -2.479171 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766030 4 Cl s 88 -1.555287 4 Cl s 93 1.188006 4 Cl s 92 1.091588 4 Cl s 91 0.776988 4 Cl s 109 -0.712563 4 Cl s 113 -0.622723 4 Cl dxx 116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz center of mass -------------- x = 0.11241979 y = -0.08313461 z = 0.11433383 moments of inertia (a.u.) ------------------ 314.262508160709 44.819045028919 -61.638752226833 44.819045028919 438.722793937675 144.181183213497 -61.638752226833 144.181183213497 345.270467237505 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.443945 -0.061557 -0.061557 -0.320832 1 0 1 0 0.296813 0.041458 0.041458 0.213897 1 0 0 1 -0.408202 -0.057023 -0.057023 -0.294157 2 2 0 0 -22.059583 -82.774108 -82.774108 143.488633 2 1 1 0 0.096295 10.691331 10.691331 -21.286367 2 1 0 1 -0.132435 -14.703572 -14.703572 29.274708 2 0 2 0 -24.117232 -43.548217 -43.548217 62.979202 2 0 1 1 -0.972744 39.021952 39.021952 -79.016648 2 0 0 2 -23.486739 -68.840647 -68.840647 114.194556 Line search: step= 1.00 grad=-1.6D-07 hess= 5.6D-08 energy= -577.262030 mode=accept new step= 1.00 predicted energy= -577.262030 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 4 -------- Geometry "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 -1.62386663 0.21043005 -0.28939999 2 C 6.0000 -0.14035734 0.26183301 -0.36009390 3 C 6.0000 0.58682953 0.91165509 -1.25378345 4 Cl 17.0000 0.65609006 -0.65578258 0.90188621 5 H 1.0000 -2.05975530 0.79781976 -1.09722470 6 H 1.0000 -1.97839419 0.60356054 0.66541480 7 H 1.0000 -1.97839388 -0.81907661 -0.36901984 8 H 1.0000 0.09080904 1.47747860 -2.03195079 9 H 1.0000 1.66679306 0.89820186 -1.23528231 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 149.4072257994 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.3208319505 0.2138965668 -0.2941572619 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 16.2 Time prior to 1st pass: 16.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620303479 -7.27D+02 1.14D-06 1.50D-08 16.4 d= 0,ls=0.0,diis 2 -577.2620303457 2.28D-09 7.34D-07 3.25D-08 16.7 Total DFT energy = -577.262030345662 One electron energy = -1088.585904873738 Coulomb energy = 407.983936168791 Exchange-Corr. energy = -46.067287440077 Nuclear repulsion energy = 149.407225799361 Numeric. integr. density = 39.999997040375 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017285D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029830D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057579 2 C s 43 -0.051008 2 C s 72 0.028468 3 C s Vector 3 Occ=2.000000D+00 E=-1.023550D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052195 1 C s 6 0.029530 1 C s Vector 4 Occ=2.000000D+00 E=-1.022801D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455122 3 C s 68 0.049266 3 C s 64 0.031057 3 C s Vector 5 Occ=2.000000D+00 E=-9.538095D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328080 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274585D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886155 4 Cl pz 95 -0.644344 4 Cl py 94 0.560939 4 Cl px 99 0.237937 4 Cl pz 98 -0.173010 4 Cl py 97 0.150614 4 Cl px 102 0.039056 4 Cl pz 101 -0.028399 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265632D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996027 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042995 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265124D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096206 4 Cl px 96 -0.453921 4 Cl pz 95 0.330055 4 Cl py 97 0.294256 4 Cl px 99 -0.121848 4 Cl pz 98 0.088598 4 Cl py 100 0.047268 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.055655D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511501 4 Cl s 35 0.297422 2 C s 91 -0.286678 4 Cl s 93 0.189931 4 Cl s 90 -0.155543 4 Cl s 109 0.131834 4 Cl s 6 0.129589 1 C s 64 0.129964 3 C s 14 -0.128083 1 C s 31 -0.106036 2 C s Vector 10 Occ=2.000000D+00 E=-7.917840D-01 MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460397 4 Cl s 91 -0.254094 4 Cl s 6 -0.236785 1 C s 64 -0.215800 3 C s 35 -0.208974 2 C s 93 0.188856 4 Cl s 90 -0.137936 4 Cl s 14 -0.135082 1 C s 109 0.121921 4 Cl s 2 0.088869 1 C s Vector 11 Occ=2.000000D+00 E=-7.324273D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331859 1 C s 64 -0.327341 3 C s 36 -0.122585 2 C px 2 -0.119685 1 C s 72 -0.119466 3 C s 60 0.114807 3 C s 10 0.100949 1 C s 68 -0.095623 3 C s 32 -0.084789 2 C px 1 -0.079739 1 C s Vector 12 Occ=2.000000D+00 E=-5.669185D-01 MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338578 2 C s 64 -0.207361 3 C s 92 -0.200722 4 Cl s 93 -0.150677 4 Cl s 105 -0.125757 4 Cl pz 7 0.124564 1 C px 6 -0.119016 1 C s 91 0.114677 4 Cl s 156 -0.109015 8 H s 31 -0.104120 2 C s Vector 13 Occ=2.000000D+00 E=-4.967033D-01 MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190710 3 C px 166 0.182363 9 H s 105 -0.157888 4 Cl pz 93 -0.147182 4 Cl s 61 0.138641 3 C px 92 -0.123678 4 Cl s 38 0.116460 2 C pz 104 0.114804 4 Cl py 165 0.112235 9 H s 9 0.105181 1 C pz Vector 14 Occ=2.000000D+00 E=-4.724919D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.231440 3 C s 36 0.177102 2 C px 67 0.172991 3 C pz 156 -0.164828 8 H s 7 -0.162916 1 C px 103 0.151168 4 Cl px 126 0.128972 5 H s 66 -0.125786 3 C py 32 0.121808 2 C px 63 0.121606 3 C pz Vector 15 Occ=2.000000D+00 E=-4.533415D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211138 1 C py 136 0.184251 6 H s 146 -0.184252 7 H s 9 0.153524 1 C pz 4 0.145093 1 C py 12 0.123937 1 C py 135 0.121249 6 H s 145 -0.121249 7 H s 37 0.120420 2 C py 5 0.105500 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077630D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.201474 5 H s 9 0.195775 1 C pz 8 -0.142352 1 C py 65 -0.142424 3 C px 5 0.136243 1 C pz 125 -0.129633 5 H s 136 0.125290 6 H s 146 0.125290 7 H s 166 -0.125555 9 H s 13 0.120903 1 C pz Vector 17 Occ=2.000000D+00 E=-3.896926D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.234154 4 Cl pz 104 -0.170259 4 Cl py 156 -0.160091 8 H s 7 0.158139 1 C px 36 -0.152191 2 C px 65 0.150315 3 C px 96 -0.150160 4 Cl pz 14 0.137460 1 C s 166 0.135376 9 H s 102 0.111015 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.607239D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369527 4 Cl py 105 0.268692 4 Cl pz 95 -0.222396 4 Cl py 107 0.212553 4 Cl py 96 -0.161709 4 Cl pz 101 0.162379 4 Cl py 108 0.154552 4 Cl pz 102 0.118070 4 Cl pz 37 0.114199 2 C py 8 -0.105052 1 C py Vector 19 Occ=2.000000D+00 E=-3.233454D-01 MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623472 3 C s 103 0.500478 4 Cl px 106 0.330601 4 Cl px 14 -0.310645 1 C s 94 -0.304089 4 Cl px 44 -0.263641 2 C px 43 -0.241795 2 C s 100 0.226501 4 Cl px 46 0.205879 2 C pz 105 -0.192286 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.700282D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262450 4 Cl py 66 -0.215651 3 C py 105 0.190834 4 Cl pz 107 0.189064 4 Cl py 70 -0.187034 3 C py 37 -0.175718 2 C py 67 -0.156805 3 C pz 95 -0.155434 4 Cl py 41 -0.145331 2 C py 62 -0.138335 3 C py Vector 21 Occ=0.000000D+00 E=-7.424396D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.690031 2 C py 74 -0.604853 3 C py 46 0.501750 2 C pz 138 -0.479165 6 H s 148 0.479171 7 H s 75 -0.439794 3 C pz 41 0.362962 2 C py 70 -0.285919 3 C py 42 0.263917 2 C pz 37 0.240789 2 C py Vector 22 Occ=0.000000D+00 E=-3.344950D-04 MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341786 1 C s 43 -4.165422 2 C s 72 1.852680 3 C s 158 -1.302903 8 H s 128 -1.194158 5 H s 44 1.125360 2 C px 138 -1.022401 6 H s 148 -1.022397 7 H s 15 0.578993 1 C px 168 -0.559883 9 H s Vector 23 Occ=0.000000D+00 E= 2.216245D-02 MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.742625 2 C s 72 -2.581609 3 C s 158 2.410056 8 H s 109 -1.922127 4 Cl s 14 1.604664 1 C s 138 -1.569502 6 H s 148 -1.569503 7 H s 73 1.189087 3 C px 168 -1.045773 9 H s 128 0.809785 5 H s Vector 24 Occ=0.000000D+00 E= 2.556116D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.011916 1 C s 168 3.720970 9 H s 72 -3.142171 3 C s 44 3.110072 2 C px 109 -2.148908 4 Cl s 73 -2.068284 3 C px 43 -2.052576 2 C s 128 -1.555533 5 H s 46 1.085791 2 C pz 15 0.905052 1 C px Vector 25 Occ=0.000000D+00 E= 3.434679D-02 MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.027156 1 C s 109 -7.325377 4 Cl s 44 6.337361 2 C px 43 -5.666309 2 C s 46 4.537860 2 C pz 72 4.541629 3 C s 73 -4.085917 3 C px 158 -3.587677 8 H s 45 -3.299589 2 C py 168 2.734032 9 H s Vector 26 Occ=0.000000D+00 E= 4.795806D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.469451 6 H s 148 -3.469470 7 H s 16 -1.067169 1 C py 17 -0.775943 1 C pz 45 0.311172 2 C py 46 0.226191 2 C pz 137 -0.212042 6 H s 147 0.212031 7 H s 70 -0.143439 3 C py 41 0.114520 2 C py Vector 27 Occ=0.000000D+00 E= 5.653616D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.213223 2 C s 14 -6.025007 1 C s 158 -4.514166 8 H s 128 4.093528 5 H s 168 3.754051 9 H s 72 -3.115937 3 C s 15 -1.909917 1 C px 75 -1.704761 3 C pz 73 -1.533809 3 C px 17 1.415034 1 C pz Vector 28 Occ=0.000000D+00 E= 6.288609D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.049085 2 C s 72 -15.869041 3 C s 14 -10.915547 1 C s 46 -6.313350 2 C pz 109 5.890520 4 Cl s 45 4.590585 2 C py 73 4.187355 3 C px 15 -3.351275 1 C px 44 -3.125974 2 C px 128 -2.388004 5 H s Vector 29 Occ=0.000000D+00 E= 8.549419D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.886678 3 C s 46 5.683657 2 C pz 14 -4.990523 1 C s 109 -4.382179 4 Cl s 45 -4.132715 2 C py 128 -3.538015 5 H s 17 -3.301373 1 C pz 44 -2.803197 2 C px 16 2.400498 1 C py 73 -1.806872 3 C px Vector 30 Occ=0.000000D+00 E= 8.916099D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.520782 6 H s 148 -2.520803 7 H s 16 -2.035314 1 C py 17 -1.479900 1 C pz 74 -1.201024 3 C py 45 1.164705 2 C py 75 -0.873326 3 C pz 46 0.846815 2 C pz 137 0.751029 6 H s 147 -0.751039 7 H s Vector 31 Occ=0.000000D+00 E= 9.771151D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.573854 1 C py 17 1.144381 1 C pz 111 -1.009942 4 Cl py 112 -0.734356 4 Cl pz 138 -0.662217 6 H s 148 0.662224 7 H s 45 -0.529542 2 C py 137 -0.500110 6 H s 147 0.500115 7 H s 107 0.487348 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095293D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.088057 1 C s 72 -18.120705 3 C s 44 15.849768 2 C px 43 -9.411201 2 C s 158 -7.623394 8 H s 15 7.569131 1 C px 75 -5.998955 3 C pz 46 -5.397977 2 C pz 168 4.639881 9 H s 74 4.361976 3 C py Vector 33 Occ=0.000000D+00 E= 1.148772D-01 MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.212173 2 C s 72 -27.167729 3 C s 44 8.694195 2 C px 75 -5.874244 3 C pz 128 5.030812 5 H s 46 -4.568798 2 C pz 109 -4.524524 4 Cl s 73 4.338637 3 C px 74 4.271302 3 C py 45 3.322085 2 C py Vector 34 Occ=0.000000D+00 E= 1.294426D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.171268 1 C s 44 5.583880 2 C px 109 -4.104965 4 Cl s 138 -3.721370 6 H s 148 -3.721452 7 H s 168 -2.238604 9 H s 75 -2.175788 3 C pz 128 -1.783741 5 H s 46 1.641455 2 C pz 74 1.582076 3 C py Vector 35 Occ=0.000000D+00 E= 1.347879D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.800724 6 H s 148 -4.800711 7 H s 16 -3.997942 1 C py 17 -2.906934 1 C pz 45 1.476610 2 C py 111 -1.435497 4 Cl py 137 1.227773 6 H s 147 -1.227783 7 H s 46 1.073540 2 C pz 112 -1.043811 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395544D-01 MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.367010 1 C s 72 -13.101144 3 C s 15 5.063151 1 C px 44 3.866810 2 C px 73 2.995783 3 C px 75 -2.621320 3 C pz 46 -2.046087 2 C pz 74 1.906033 3 C py 68 1.591196 3 C s 43 -1.576695 2 C s Vector 37 Occ=0.000000D+00 E= 1.511629D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.385156 3 C s 44 -11.425189 2 C px 14 -11.198014 1 C s 43 -10.969522 2 C s 109 9.877949 4 Cl s 168 -7.387949 9 H s 73 6.015999 3 C px 75 5.598043 3 C pz 46 -4.745299 2 C pz 74 -4.070472 3 C py Vector 38 Occ=0.000000D+00 E= 1.551767D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.102953 8 H s 44 -5.241554 2 C px 72 -5.020433 3 C s 75 4.634466 3 C pz 43 4.253176 2 C s 74 -3.369815 3 C py 46 -3.165770 2 C pz 14 -3.105482 1 C s 15 -2.363108 1 C px 45 2.301872 2 C py Vector 39 Occ=0.000000D+00 E= 1.584437D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.754516 2 C py 46 3.457514 2 C pz 74 -2.068558 3 C py 75 -1.504114 3 C pz 111 -1.483204 4 Cl py 16 -1.241197 1 C py 112 -1.078352 4 Cl pz 138 -1.016183 6 H s 148 1.016251 7 H s 17 -0.902707 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591562D-01 MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.394723 3 C px 43 8.416453 2 C s 14 -8.197428 1 C s 44 -7.660234 2 C px 72 -7.209109 3 C s 109 7.244057 4 Cl s 168 -7.200922 9 H s 46 -6.244382 2 C pz 128 6.031728 5 H s 45 4.540713 2 C py Vector 41 Occ=0.000000D+00 E= 1.680271D-01 MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.814126 2 C s 72 -19.891500 3 C s 128 9.313442 5 H s 158 -9.195739 8 H s 44 8.199424 2 C px 75 -7.415530 3 C pz 46 -6.657101 2 C pz 17 5.653976 1 C pz 74 5.391995 3 C py 45 4.840539 2 C py Vector 42 Occ=0.000000D+00 E= 1.867523D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.792044 3 C s 43 -25.235223 2 C s 46 7.849435 2 C pz 44 -7.156941 2 C px 45 -5.707507 2 C py 75 4.156489 3 C pz 128 -3.500725 5 H s 74 -3.022276 3 C py 168 -2.381860 9 H s 157 -2.252794 8 H s Vector 43 Occ=0.000000D+00 E= 1.911647D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.027466 6 H s 148 -4.027432 7 H s 16 -2.259126 1 C py 45 2.101874 2 C py 137 -2.035454 6 H s 147 2.035455 7 H s 17 -1.642565 1 C pz 46 1.527693 2 C pz 12 1.476907 1 C py 13 1.073918 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027762D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -60.760484 2 C s 14 56.589880 1 C s 72 30.629174 3 C s 44 24.958246 2 C px 109 -22.392460 4 Cl s 46 16.855150 2 C pz 15 13.031537 1 C px 45 -12.255717 2 C py 73 -11.450812 3 C px 158 -5.458587 8 H s Vector 45 Occ=0.000000D+00 E= 2.228113D-01 MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 98.990131 3 C s 14 -68.220883 1 C s 44 -45.383838 2 C px 46 28.911439 2 C pz 43 -28.478241 2 C s 45 -21.022158 2 C py 75 17.408861 3 C pz 15 -16.818990 1 C px 74 -12.658380 3 C py 73 -10.029709 3 C px Vector 46 Occ=0.000000D+00 E= 2.369941D-01 MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.948491 3 C s 43 -45.758049 2 C s 44 -32.395557 2 C px 14 -27.881223 1 C s 75 13.926906 3 C pz 109 13.689576 4 Cl s 46 10.253891 2 C pz 74 -10.126573 3 C py 15 -8.022080 1 C px 45 -7.455836 2 C py Vector 47 Occ=0.000000D+00 E= 2.456525D-01 MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.832825 2 C s 109 -20.221251 4 Cl s 72 -10.123468 3 C s 44 5.406530 2 C px 112 4.630299 4 Cl pz 73 4.194539 3 C px 158 3.989416 8 H s 93 3.723154 4 Cl s 46 3.646666 2 C pz 168 -3.464455 9 H s Vector 48 Occ=0.000000D+00 E= 2.986966D-01 MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.272275 1 C s 109 -11.438023 4 Cl s 10 5.970487 1 C s 46 5.846277 2 C pz 137 -5.318479 6 H s 147 -5.318481 7 H s 72 5.109728 3 C s 39 -4.280641 2 C s 45 -4.250979 2 C py 127 -3.598647 5 H s Vector 49 Occ=0.000000D+00 E= 3.399436D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.903795 1 C s 44 12.964803 2 C px 109 -9.046153 4 Cl s 43 -8.866625 2 C s 73 -8.636678 3 C px 46 5.712817 2 C pz 10 5.163139 1 C s 168 4.443901 9 H s 45 -4.153928 2 C py 40 4.064519 2 C px Vector 50 Occ=0.000000D+00 E= 3.569455D-01 MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.114966 1 C s 44 24.093792 2 C px 109 -12.436865 4 Cl s 72 -10.256364 3 C s 39 -9.202379 2 C s 73 -9.153914 3 C px 75 -9.041959 3 C pz 158 -8.962513 8 H s 68 6.884741 3 C s 74 6.574622 3 C py Vector 51 Occ=0.000000D+00 E= 4.126240D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.697743 1 C py 137 -1.551725 6 H s 147 1.551674 7 H s 17 1.234450 1 C pz 138 -1.150265 6 H s 148 1.150237 7 H s 136 0.692867 6 H s 146 -0.692863 7 H s 45 -0.593765 2 C py 120 0.500245 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155685D-01 MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.751707 3 C s 14 -23.994967 1 C s 44 -17.467599 2 C px 43 -9.939588 2 C s 68 9.742567 3 C s 46 9.454937 2 C pz 45 -6.874899 2 C py 10 -5.574116 1 C s 75 4.002584 3 C pz 15 -3.484289 1 C px Vector 53 Occ=0.000000D+00 E= 4.191477D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.069188 3 C s 43 -6.529042 2 C s 44 -5.289896 2 C px 73 4.505817 3 C px 158 4.517821 8 H s 168 -4.408971 9 H s 93 -4.187914 4 Cl s 75 4.112833 3 C pz 10 3.411152 1 C s 46 3.425732 2 C pz Vector 54 Occ=0.000000D+00 E= 4.312368D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.772914 2 C s 72 -22.704607 3 C s 14 -14.262547 1 C s 46 -8.054527 2 C pz 39 -5.961361 2 C s 45 5.856640 2 C py 73 5.736208 3 C px 109 5.666646 4 Cl s 44 -2.580493 2 C px 35 2.461051 2 C s Vector 55 Occ=0.000000D+00 E= 4.481505D-01 MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.094507 1 C py 17 1.522915 1 C pz 138 -1.446988 6 H s 148 1.447030 7 H s 137 -1.344387 6 H s 147 1.344406 7 H s 45 -1.124418 2 C py 46 -0.817652 2 C pz 136 0.684775 6 H s 146 -0.684792 7 H s Vector 56 Occ=0.000000D+00 E= 4.512555D-01 MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.037323 4 Cl py 111 -0.953077 4 Cl py 108 0.754249 4 Cl pz 112 -0.692983 4 Cl pz 45 0.592048 2 C py 136 0.518682 6 H s 146 -0.518673 7 H s 120 0.493932 4 Cl dxy 46 0.430624 2 C pz 12 -0.418114 1 C py Vector 57 Occ=0.000000D+00 E= 4.516589D-01 MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.545931 2 C s 14 14.274278 1 C s 10 9.847384 1 C s 44 5.540852 2 C px 46 4.146649 2 C pz 109 -3.958833 4 Cl s 72 3.296702 3 C s 45 -3.015131 2 C py 6 -2.988084 1 C s 128 -2.896564 5 H s Vector 58 Occ=0.000000D+00 E= 4.771512D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.728309 1 C s 43 -11.757674 2 C s 44 10.877500 2 C px 39 8.439510 2 C s 72 -6.478344 3 C s 10 -6.417627 1 C s 109 -5.909454 4 Cl s 15 4.651118 1 C px 35 -2.793936 2 C s 6 2.219121 1 C s Vector 59 Occ=0.000000D+00 E= 4.842816D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.353538 4 Cl py 108 0.984209 4 Cl pz 137 0.826985 6 H s 147 -0.826974 7 H s 111 -0.783028 4 Cl py 104 -0.646135 4 Cl py 112 -0.569354 4 Cl pz 105 -0.469823 4 Cl pz 70 0.407511 3 C py 12 -0.396452 1 C py Vector 60 Occ=0.000000D+00 E= 4.897956D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.317483 2 C s 72 -12.480807 3 C s 14 -6.842305 1 C s 109 -5.745331 4 Cl s 168 4.970394 9 H s 73 -3.843509 3 C px 44 3.308596 2 C px 39 2.906405 2 C s 75 -2.638843 3 C pz 167 2.511445 9 H s Vector 61 Occ=0.000000D+00 E= 5.115577D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.563583 1 C s 43 -7.674061 2 C s 44 7.058359 2 C px 15 3.470849 1 C px 10 3.164758 1 C s 158 -3.132696 8 H s 68 -3.098792 3 C s 128 2.786742 5 H s 109 -2.751227 4 Cl s 75 -1.875465 3 C pz Vector 62 Occ=0.000000D+00 E= 5.365543D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.054626 3 C s 43 25.259544 2 C s 14 -10.092516 1 C s 109 10.022863 4 Cl s 46 -9.932866 2 C pz 39 -8.787481 2 C s 45 7.222433 2 C py 73 5.011796 3 C px 68 4.037958 3 C s 128 3.969650 5 H s Vector 63 Occ=0.000000D+00 E= 5.464218D-01 MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.757863 2 C s 14 -15.484727 1 C s 68 -10.886481 3 C s 44 -6.395811 2 C px 10 -5.940922 1 C s 72 -4.768637 3 C s 15 -3.967467 1 C px 64 3.857080 3 C s 73 3.814486 3 C px 46 -3.417536 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464372D-01 MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.836610 2 C py 16 -0.786149 1 C py 138 0.781390 6 H s 148 -0.782700 7 H s 12 0.762980 1 C py 111 -0.607649 4 Cl py 46 0.600251 2 C pz 70 -0.592991 3 C py 17 -0.569384 1 C pz 13 0.555434 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603963D-01 MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.978684 6 H s 148 -2.978735 7 H s 12 2.774795 1 C py 137 -2.221441 6 H s 147 2.221531 7 H s 13 2.017623 1 C pz 16 -1.581157 1 C py 17 -1.149755 1 C pz 136 -0.919520 6 H s 146 0.919536 7 H s Vector 66 Occ=0.000000D+00 E= 5.711041D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.448541 1 C s 39 8.069173 2 C s 44 7.645819 2 C px 68 -6.669432 3 C s 10 6.300413 1 C s 43 -5.401124 2 C s 15 4.327602 1 C px 109 -3.609158 4 Cl s 72 -3.013327 3 C s 11 -2.934413 1 C px Vector 67 Occ=0.000000D+00 E= 5.833877D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.323967 3 C s 43 -25.656566 2 C s 46 9.444675 2 C pz 10 9.166262 1 C s 45 -6.867437 2 C py 14 6.145132 1 C s 109 -5.706868 4 Cl s 127 -4.804818 5 H s 73 -3.950629 3 C px 75 3.269090 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935503D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320795 3 C py 138 -1.100535 6 H s 148 1.100532 7 H s 71 0.960363 3 C pz 74 -0.903385 3 C py 16 0.731399 1 C py 41 -0.729876 2 C py 75 -0.656889 3 C pz 45 0.593959 2 C py 17 0.531839 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285394D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552727 1 C py 137 -1.325478 6 H s 147 1.325368 7 H s 45 -1.154138 2 C py 13 1.129046 1 C pz 46 -0.839163 2 C pz 138 0.814211 6 H s 148 -0.814238 7 H s 41 0.655005 2 C py 136 -0.631242 6 H s Vector 70 Occ=0.000000D+00 E= 6.329614D-01 MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.036890 4 Cl s 93 -7.248553 4 Cl s 10 6.510183 1 C s 44 -5.370248 2 C px 39 -4.837450 2 C s 46 -3.863696 2 C pz 72 -3.606730 3 C s 137 -2.935675 6 H s 147 -2.935705 7 H s 45 2.809395 2 C py Vector 71 Occ=0.000000D+00 E= 6.520631D-01 MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.259610 4 Cl s 10 -12.377536 1 C s 39 12.410348 2 C s 14 -10.732409 1 C s 93 -9.392744 4 Cl s 43 -7.029804 2 C s 46 -7.044204 2 C pz 45 5.121988 2 C py 137 3.726519 6 H s 147 3.726552 7 H s Vector 72 Occ=0.000000D+00 E= 6.794445D-01 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.003312 1 C s 44 20.875876 2 C px 109 -15.684116 4 Cl s 43 -14.499215 2 C s 73 -12.565655 3 C px 46 9.424740 2 C pz 10 9.008479 1 C s 45 -6.853153 2 C py 167 6.499879 9 H s 158 -6.446174 8 H s Vector 73 Occ=0.000000D+00 E= 6.800351D-01 MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.784093 2 C py 41 1.734424 2 C py 12 -1.558877 1 C py 46 -1.298239 2 C pz 42 1.261076 2 C pz 13 -1.133380 1 C pz 16 1.002795 1 C py 17 0.729302 1 C pz 138 -0.712315 6 H s 148 0.712378 7 H s Vector 74 Occ=0.000000D+00 E= 7.208477D-01 MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.446644 1 C s 72 -19.716392 3 C s 44 16.733481 2 C px 68 10.120622 3 C s 109 -8.126749 4 Cl s 15 6.822692 1 C px 10 -6.438817 1 C s 75 -5.507620 3 C pz 39 -5.468108 2 C s 40 -4.779398 2 C px Vector 75 Occ=0.000000D+00 E= 7.386320D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.278190 2 C s 72 -19.449775 3 C s 39 -17.406228 2 C s 68 12.940628 3 C s 14 -5.442821 1 C s 75 -4.611150 3 C pz 71 4.503168 3 C pz 46 -4.431203 2 C pz 10 4.402818 1 C s 42 4.364920 2 C pz Vector 76 Occ=0.000000D+00 E= 7.770980D-01 MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.509366 3 C s 43 -10.706378 2 C s 39 8.794900 2 C s 44 -6.926836 2 C px 10 -6.058667 1 C s 68 -4.451027 3 C s 69 3.460843 3 C px 109 2.933890 4 Cl s 14 -2.527063 1 C s 75 2.324068 3 C pz Vector 77 Occ=0.000000D+00 E= 8.130901D-01 MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.897789 1 C s 72 -15.938438 3 C s 44 10.994143 2 C px 10 -7.002468 1 C s 68 4.788762 3 C s 15 4.555202 1 C px 46 -3.922652 2 C pz 40 -3.874556 2 C px 75 -3.570523 3 C pz 42 3.409195 2 C pz Vector 78 Occ=0.000000D+00 E= 8.519916D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752520 2 C py 154 0.709371 7 H pz 143 0.633009 6 H py 42 0.547176 2 C pz 45 -0.464447 2 C py 83 0.445470 3 C dxy 133 -0.411973 5 H py 70 -0.379101 3 C py 144 -0.347702 6 H pz 46 -0.337716 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993547D-01 MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.805143 1 C s 40 -5.228902 2 C px 68 4.671648 3 C s 72 -4.505178 3 C s 69 3.523949 3 C px 93 -3.064393 4 Cl s 44 2.885451 2 C px 71 2.836988 3 C pz 166 -2.205151 9 H s 70 -2.062838 3 C py Vector 80 Occ=0.000000D+00 E= 9.138770D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.554974 4 Cl py 25 0.547872 1 C dxy 83 -0.548169 3 C dxy 133 -0.526647 5 H py 41 -0.520177 2 C py 136 0.519407 6 H s 146 -0.519409 7 H s 137 -0.515860 6 H s 147 0.515872 7 H s 173 0.417319 9 H py Vector 81 Occ=0.000000D+00 E= 9.361458D-01 MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.723019 3 C s 10 10.552407 1 C s 43 -8.626005 2 C s 40 8.014502 2 C px 46 5.033280 2 C pz 44 -4.785499 2 C px 68 -4.421985 3 C s 45 -3.659800 2 C py 11 3.522213 1 C px 14 -3.345884 1 C s Vector 82 Occ=0.000000D+00 E= 9.416297D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.716325 2 C py 70 -1.293740 3 C py 42 1.247926 2 C pz 71 -0.940728 3 C pz 12 -0.792560 1 C py 13 -0.576286 1 C pz 173 0.530389 9 H py 45 -0.502119 2 C py 85 0.459880 3 C dyy 87 -0.459880 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.548673D-01 MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.957478 4 Cl s 10 -8.347976 1 C s 14 -6.159348 1 C s 42 -5.945236 2 C pz 40 -4.912226 2 C px 68 -4.676069 3 C s 43 4.521231 2 C s 41 4.322911 2 C py 92 -4.017113 4 Cl s 69 3.718722 3 C px Vector 84 Occ=0.000000D+00 E= 1.010982D+00 MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927307 8 H py 70 0.914200 3 C py 136 -0.818062 6 H s 146 0.818062 7 H s 12 0.776936 1 C py 164 -0.674265 8 H pz 71 0.664727 3 C pz 173 -0.618499 9 H py 13 0.564928 1 C pz 27 -0.543604 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027752D+00 MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.434996 3 C s 39 -8.313606 2 C s 68 4.804037 3 C s 42 3.530430 2 C pz 43 -3.288121 2 C s 46 3.077643 2 C pz 10 2.651666 1 C s 41 -2.567057 2 C py 109 -2.486653 4 Cl s 69 -2.331602 3 C px Vector 86 Occ=0.000000D+00 E= 1.094196D+00 MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.791262 1 C s 72 -6.840575 3 C s 39 -6.546061 2 C s 14 5.721636 1 C s 44 3.493310 2 C px 43 3.089590 2 C s 40 3.013623 2 C px 126 2.282558 5 H s 35 2.093838 2 C s 6 -2.053685 1 C s Vector 87 Occ=0.000000D+00 E= 1.108083D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.247237 1 C py 136 -1.942584 6 H s 146 1.942594 7 H s 13 1.633990 1 C pz 16 -1.211638 1 C py 41 -1.092677 2 C py 83 -1.008571 3 C dxy 138 1.004384 6 H s 148 -1.004390 7 H s 17 -0.880987 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118483D+00 MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.206278 3 C s 43 -11.699583 2 C s 39 5.635263 2 C s 46 5.484247 2 C pz 44 -4.347581 2 C px 45 -3.987715 2 C py 68 3.500063 3 C s 10 -3.236208 1 C s 42 -3.004153 2 C pz 13 2.932697 1 C pz Vector 89 Occ=0.000000D+00 E= 1.164098D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.236651 1 C py 13 1.626328 1 C pz 25 1.220534 1 C dxy 83 1.156825 3 C dxy 137 -0.942813 6 H s 147 0.942811 7 H s 26 0.887492 1 C dxz 41 -0.862697 2 C py 84 0.841153 3 C dxz 54 0.817899 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180746D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.283750 1 C s 43 -12.842559 2 C s 10 7.622513 1 C s 44 7.324741 2 C px 109 -3.877142 4 Cl s 72 3.536373 3 C s 11 2.805245 1 C px 15 2.741309 1 C px 39 -2.408919 2 C s 35 -2.381427 2 C s Vector 91 Occ=0.000000D+00 E= 1.223209D+00 MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.677558 3 C s 39 -4.713561 2 C s 109 -4.097711 4 Cl s 72 3.689745 3 C s 46 3.570420 2 C pz 64 -3.242659 3 C s 43 -2.748867 2 C s 82 -2.669996 3 C dxx 45 -2.596136 2 C py 14 2.502381 1 C s Vector 92 Occ=0.000000D+00 E= 1.239479D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.522595 1 C py 54 1.320944 2 C dxy 13 1.107106 1 C pz 25 -1.005088 1 C dxy 55 0.960481 2 C dxz 85 0.964163 3 C dyy 87 -0.964161 3 C dzz 136 -0.853091 6 H s 146 0.853107 7 H s 56 0.745342 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257327D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.681254 1 C s 43 -6.253927 2 C s 93 -4.605168 4 Cl s 44 2.746420 2 C px 42 2.518797 2 C pz 39 2.491757 2 C s 11 2.400918 1 C px 72 2.304205 3 C s 35 -2.240264 2 C s 40 -1.971362 2 C px Vector 94 Occ=0.000000D+00 E= 1.273586D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.673054 3 C s 69 -4.340750 3 C px 39 -3.680265 2 C s 64 -3.490492 3 C s 10 -3.398066 1 C s 42 3.320330 2 C pz 93 -2.855803 4 Cl s 44 2.472098 2 C px 85 -2.454045 3 C dyy 41 -2.414288 2 C py Vector 95 Occ=0.000000D+00 E= 1.314348D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.816397 3 C s 43 -11.135418 2 C s 10 10.164660 1 C s 40 7.305361 2 C px 14 6.291972 1 C s 68 -6.079884 3 C s 109 -5.759326 4 Cl s 46 5.716474 2 C pz 73 -5.091807 3 C px 11 4.215209 1 C px Vector 96 Occ=0.000000D+00 E= 1.365400D+00 MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.719778 3 C dxy 12 1.621733 1 C py 137 -1.370252 6 H s 147 1.370244 7 H s 84 -1.250484 3 C dxz 13 1.179197 1 C pz 54 1.019736 2 C dxy 56 -0.911910 2 C dyy 58 0.911937 2 C dzz 144 0.871560 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393602D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.876852 2 C s 43 -17.686046 2 C s 72 13.121491 3 C s 68 -5.952964 3 C s 35 -3.728893 2 C s 56 -3.467702 2 C dyy 58 -3.178375 2 C dzz 46 2.731346 2 C pz 11 -2.669754 1 C px 24 -2.614731 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425094D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.832494 3 C s 43 -7.168764 2 C s 44 -6.039190 2 C px 14 -5.287516 1 C s 39 4.432765 2 C s 109 3.528693 4 Cl s 42 -3.299055 2 C pz 126 -3.143855 5 H s 69 2.883874 3 C px 75 2.809548 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443426D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.094670 2 C s 39 -12.138861 2 C s 14 -9.602854 1 C s 68 7.871400 3 C s 72 -7.689389 3 C s 44 -3.898435 2 C px 71 3.797829 3 C pz 157 3.451534 8 H s 73 3.350610 3 C px 40 -2.889522 2 C px Vector 100 Occ=0.000000D+00 E= 1.446680D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.875191 6 H s 146 -2.875130 7 H s 27 2.155774 1 C dyy 29 -2.155761 1 C dzz 12 -2.053584 1 C py 13 -1.493255 1 C pz 28 -1.397393 1 C dyz 138 -1.402981 6 H s 148 1.402942 7 H s 8 -1.210274 1 C py Vector 101 Occ=0.000000D+00 E= 1.468532D+00 MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.930687 1 C s 14 11.197630 1 C s 44 8.115078 2 C px 6 -5.854247 1 C s 68 5.029009 3 C s 27 -4.645903 1 C dyy 43 -4.604276 2 C s 24 -4.441900 1 C dxx 29 -4.440604 1 C dzz 109 -4.379677 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.484019D+00 MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.284894 1 C s 68 -6.674226 3 C s 44 6.461238 2 C px 109 -3.903817 4 Cl s 43 -3.828677 2 C s 73 -3.528181 3 C px 158 -3.535924 8 H s 87 2.921230 3 C dzz 126 -2.851983 5 H s 167 2.763329 9 H s Vector 103 Occ=0.000000D+00 E= 1.507454D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.586961 1 C dxy 26 2.608194 1 C dxz 136 2.458093 6 H s 146 -2.458113 7 H s 54 2.116136 2 C dxy 153 -1.698213 7 H py 144 -1.671523 6 H pz 12 -1.617410 1 C py 55 1.538719 2 C dxz 137 1.506779 6 H s Vector 104 Occ=0.000000D+00 E= 1.513009D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.188114 3 C s 39 -9.789656 2 C s 14 5.887609 1 C s 72 -5.559753 3 C s 44 3.788843 2 C px 10 3.506336 1 C s 157 -2.432617 8 H s 86 -2.155299 3 C dyz 75 -2.032673 3 C pz 156 -2.016709 8 H s Vector 105 Occ=0.000000D+00 E= 1.568925D+00 MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.570040 3 C s 10 6.699662 1 C s 44 -5.851910 2 C px 43 -3.935604 2 C s 14 -3.850240 1 C s 166 -3.605452 9 H s 69 2.692416 3 C px 156 2.673235 8 H s 167 -2.611365 9 H s 82 2.377161 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.606081D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.544656 1 C s 6 5.325515 1 C s 43 -4.819628 2 C s 136 -3.505509 6 H s 146 -3.505498 7 H s 27 3.247179 1 C dyy 29 3.191128 1 C dzz 137 -3.049535 6 H s 147 -3.049530 7 H s 39 2.999840 2 C s Vector 107 Occ=0.000000D+00 E= 1.698355D+00 MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.357626 1 C s 10 -6.531950 1 C s 44 5.088883 2 C px 43 -4.897327 2 C s 6 3.976118 1 C s 39 3.910270 2 C s 126 -3.829100 5 H s 93 3.405437 4 Cl s 109 -3.319340 4 Cl s 55 3.294774 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.815773D+00 MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.238200 4 Cl s 109 -12.497726 4 Cl s 14 12.292617 1 C s 44 6.504001 2 C px 43 -6.191459 2 C s 46 5.536253 2 C pz 72 5.243821 3 C s 119 -4.740703 4 Cl dxx 124 -4.618540 4 Cl dzz 122 -4.517850 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853790D+00 MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.301407 4 Cl s 82 5.149361 3 C dxx 166 -4.994628 9 H s 55 -4.312401 2 C dxz 10 -3.914525 1 C s 54 3.135647 2 C dxy 57 2.893000 2 C dyz 26 -2.250875 1 C dxz 58 -2.142797 2 C dzz 86 1.991559 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984380D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.484854 3 C s 93 -6.393230 4 Cl s 156 -6.193061 8 H s 43 -5.690170 2 C s 53 -5.506040 2 C dxx 6 4.946553 1 C s 82 4.913168 3 C dxx 109 4.863017 4 Cl s 87 4.086245 3 C dzz 166 -4.050363 9 H s Vector 111 Occ=0.000000D+00 E= 2.312798D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707228 4 Cl py 101 1.560534 4 Cl py 105 -1.241365 4 Cl pz 102 1.134701 4 Cl pz 107 1.013170 4 Cl py 108 0.736700 4 Cl pz 95 -0.609754 4 Cl py 111 -0.526600 4 Cl py 136 0.521342 6 H s 146 -0.521341 7 H s Vector 112 Occ=0.000000D+00 E= 2.402475D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381976 4 Cl dxy 115 1.004867 4 Cl dxz 120 -0.895684 4 Cl dxy 121 -0.651273 4 Cl dxz 116 0.378379 4 Cl dyy 118 -0.378380 4 Cl dzz 25 0.317170 1 C dxy 54 0.276885 2 C dxy 122 -0.255353 4 Cl dyy 124 0.255352 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.414009D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.214496 3 C s 14 -7.926701 1 C s 44 -5.668677 2 C px 43 -4.269554 2 C s 46 3.538770 2 C pz 45 -2.573121 2 C py 75 2.294515 3 C pz 15 -2.238757 1 C px 103 -2.077081 4 Cl px 10 1.763089 1 C s Vector 114 Occ=0.000000D+00 E= 2.445685D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.210826 2 C s 72 -4.202266 3 C s 10 -3.187209 1 C s 39 3.029302 2 C s 14 -2.405245 1 C s 68 -1.678948 3 C s 46 -1.508506 2 C pz 6 1.314945 1 C s 109 1.231724 4 Cl s 45 1.096871 2 C py Vector 115 Occ=0.000000D+00 E= 2.510753D+00 MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.851857 4 Cl s 72 3.703789 3 C s 14 2.966813 1 C s 46 2.331571 2 C pz 68 2.328969 3 C s 10 -2.104994 1 C s 40 -2.082885 2 C px 43 -2.057332 2 C s 126 -1.913533 5 H s 45 -1.695339 2 C py Vector 116 Occ=0.000000D+00 E= 2.532231D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz 122 -0.721417 4 Cl dyy 124 0.721415 4 Cl dzz 114 -0.667639 4 Cl dxy 120 0.584188 4 Cl dxy 117 -0.533514 4 Cl dyz 136 0.521390 6 H s 146 -0.521392 7 H s 115 -0.485459 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590895D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.105328 2 C s 14 2.826140 1 C s 44 2.788839 2 C px 93 -2.759928 4 Cl s 68 -2.496714 3 C s 72 -2.037370 3 C s 82 1.980356 3 C dxx 166 -1.809304 9 H s 119 1.496630 4 Cl dxx 58 -1.417865 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603225D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.158352 6 H s 146 -2.158342 7 H s 12 -1.222173 1 C py 138 -0.921983 6 H s 148 0.921983 7 H s 135 -0.910936 6 H s 145 0.910935 7 H s 13 -0.888673 1 C pz 16 0.892964 1 C py 153 -0.693862 7 H py Vector 119 Occ=0.000000D+00 E= 2.750669D+00 MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.072116 4 Cl s 126 -3.132091 5 H s 14 -3.112397 1 C s 43 3.083363 2 C s 39 -1.854974 2 C s 6 1.678648 1 C s 121 1.517582 4 Cl dxz 57 1.286797 2 C dyz 92 -1.220728 4 Cl s 42 -1.195367 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808326D+00 MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806562 6 H s 146 -1.806562 7 H s 12 -1.066704 1 C py 37 -1.009783 2 C py 25 0.795326 1 C dxy 33 0.795186 2 C py 41 0.797636 2 C py 13 -0.775622 1 C pz 38 -0.734237 2 C pz 45 -0.662794 2 C py Vector 121 Occ=0.000000D+00 E= 2.842128D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.032936 3 C s 14 -4.805723 1 C s 156 4.562011 8 H s 43 -3.494261 2 C s 82 -2.971237 3 C dxx 44 -2.951942 2 C px 64 -2.853516 3 C s 10 2.653267 1 C s 46 2.557888 2 C pz 166 2.462849 9 H s Vector 122 Occ=0.000000D+00 E= 2.870614D+00 MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.471295 3 C s 14 6.355247 1 C s 44 3.986931 2 C px 166 -3.058655 9 H s 156 -2.612708 8 H s 109 -2.546013 4 Cl s 68 2.437161 3 C s 43 2.372821 2 C s 39 -2.071675 2 C s 136 2.066968 6 H s Vector 123 Occ=0.000000D+00 E= 2.910602D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091731 3 C py 37 -0.903226 2 C py 62 -0.791316 3 C py 67 0.793823 3 C pz 38 -0.656756 2 C pz 33 0.583840 2 C py 63 -0.575384 3 C pz 83 -0.471315 3 C dxy 34 0.424523 2 C pz 85 -0.367900 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963180D+00 MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.715238 9 H s 40 3.649390 2 C px 69 -3.491692 3 C px 93 -3.469855 4 Cl s 10 2.998828 1 C s 156 -2.396345 8 H s 42 1.824317 2 C pz 39 -1.648253 2 C s 71 -1.490748 3 C pz 43 1.436397 2 C s Vector 125 Occ=0.000000D+00 E= 3.025836D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.294602 1 C s 43 -3.801355 2 C s 136 3.651013 6 H s 146 3.651014 7 H s 6 -3.473309 1 C s 126 3.376266 5 H s 166 3.307746 9 H s 64 -3.233279 3 C s 156 2.405426 8 H s 93 2.341941 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141152D+00 MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.806598 1 C s 40 2.568270 2 C px 93 -2.387109 4 Cl s 14 1.801551 1 C s 68 -1.760181 3 C s 72 -1.689339 3 C s 71 -1.430242 3 C pz 136 -1.435366 6 H s 146 -1.435256 7 H s 11 1.353508 1 C px Vector 127 Occ=0.000000D+00 E= 3.145774D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.852617 6 H s 146 -1.852698 7 H s 12 -1.207667 1 C py 25 0.972313 1 C dxy 13 -0.878106 1 C pz 77 0.765166 3 C dxy 8 -0.723430 1 C py 26 0.706989 1 C dxz 19 -0.560643 1 C dxy 78 0.556338 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173398D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.303154 2 C s 72 -3.557114 3 C s 39 -2.558022 2 C s 64 2.453102 3 C s 14 -2.151285 1 C s 68 -1.777878 3 C s 46 -1.605256 2 C pz 87 1.593124 3 C dzz 85 1.425388 3 C dyy 93 1.416951 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178649D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.839592 6 H s 146 -0.839639 7 H s 48 -0.584988 2 C dxy 79 0.559538 3 C dyy 81 -0.559540 3 C dzz 37 0.498597 2 C py 49 -0.425369 2 C dxz 38 0.362546 2 C pz 80 -0.362682 3 C dyz 135 -0.357839 6 H s Vector 130 Occ=0.000000D+00 E= 3.230023D+00 MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.925336 3 C dxy 25 0.920156 1 C dxy 19 -0.749973 1 C dxy 78 -0.672830 3 C dxz 26 0.669068 1 C dxz 136 0.631294 6 H s 146 -0.631271 7 H s 20 -0.545326 1 C dxz 83 0.510468 3 C dxy 27 0.417632 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260381D+00 MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.188309 2 C s 68 -3.893951 3 C s 14 -3.615475 1 C s 72 -2.778508 3 C s 126 -2.386718 5 H s 82 2.017453 3 C dxx 64 1.844481 3 C s 57 1.412185 2 C dyz 6 1.375004 1 C s 46 -1.342054 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277656D+00 MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.869785 1 C s 68 2.829003 3 C s 43 -2.555126 2 C s 10 2.538648 1 C s 93 -2.207688 4 Cl s 44 2.162140 2 C px 42 2.041985 2 C pz 40 1.952624 2 C px 69 -1.847516 3 C px 39 -1.754591 2 C s Vector 133 Occ=0.000000D+00 E= 3.405574D+00 MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.415800 1 C s 72 6.826543 3 C s 43 -5.854161 2 C s 40 5.427332 2 C px 109 -3.114514 4 Cl s 14 3.060188 1 C s 46 3.032209 2 C pz 11 3.001534 1 C px 68 -2.574884 3 C s 45 -2.204790 2 C py Vector 134 Occ=0.000000D+00 E= 3.466458D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.053982 1 C dxy 8 1.015905 1 C py 26 -0.766376 1 C dxz 9 0.738692 1 C pz 48 -0.662039 2 C dxy 19 0.601487 1 C dxy 144 0.600656 6 H pz 136 -0.594616 6 H s 146 0.594614 7 H s 153 0.595052 7 H py Vector 135 Occ=0.000000D+00 E= 3.504452D+00 MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.647630 3 C s 44 -3.205975 2 C px 14 -2.912362 1 C s 68 -2.831251 3 C s 166 -2.531071 9 H s 69 2.087749 3 C px 64 1.951449 3 C s 65 1.886786 3 C px 6 -1.817813 1 C s 136 1.730984 6 H s Vector 136 Occ=0.000000D+00 E= 3.508051D+00 MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.709246 3 C s 10 4.624833 1 C s 43 -3.866579 2 C s 68 -3.074898 3 C s 40 2.798864 2 C px 6 -2.700699 1 C s 11 2.647039 1 C px 42 -1.926248 2 C pz 29 -1.906878 1 C dzz 46 1.886086 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564399D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.609703 2 C dxy 12 1.503202 1 C py 25 1.204303 1 C dxy 55 1.170445 2 C dxz 13 1.093010 1 C pz 136 -1.092331 6 H s 146 1.092337 7 H s 48 -0.907711 2 C dxy 26 0.875682 1 C dxz 19 -0.756556 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573223D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.324623 1 C s 72 -3.236703 3 C s 156 -3.146457 8 H s 126 3.129434 5 H s 64 2.804790 3 C s 44 2.518640 2 C px 9 2.032947 1 C pz 43 1.989831 2 C s 109 -1.980643 4 Cl s 10 1.969202 1 C s Vector 139 Occ=0.000000D+00 E= 3.614442D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.922332 2 C s 68 -4.427098 3 C s 43 -4.223176 2 C s 72 3.015794 3 C s 42 -2.975870 2 C pz 53 2.607311 2 C dxx 6 -2.506497 1 C s 10 -2.399344 1 C s 24 -2.190348 1 C dxx 69 2.181782 3 C px Vector 140 Occ=0.000000D+00 E= 3.621592D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173671 6 H s 146 -3.173614 7 H s 8 -2.577165 1 C py 9 -1.873930 1 C pz 12 -1.881866 1 C py 13 -1.368346 1 C pz 153 -1.346366 7 H py 27 1.319983 1 C dyy 29 -1.320018 1 C dzz 144 -1.297331 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672687D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.784435 8 H s 64 4.544716 3 C s 43 3.301495 2 C s 72 -3.178900 3 C s 166 -3.000017 9 H s 82 2.734057 3 C dxx 87 2.550608 3 C dzz 86 -2.341172 3 C dyz 126 -2.136435 5 H s 53 -2.091172 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689595D+00 MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.980329 2 C dxy 48 -0.759628 2 C dxy 56 0.741393 2 C dyy 58 -0.741394 2 C dzz 55 0.712819 2 C dxz 70 -0.669085 3 C py 50 -0.629190 2 C dyy 52 0.629191 2 C dzz 49 -0.552342 2 C dxz 25 0.538850 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.790010D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.051935 2 C s 14 3.006014 1 C s 84 -2.654427 3 C dxz 156 2.568623 8 H s 72 1.975370 3 C s 83 1.930094 3 C dxy 67 1.715716 3 C pz 55 1.546067 2 C dxz 6 -1.524966 1 C s 26 1.485581 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812511D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719288 7 H pz 140 0.664974 6 H py 130 -0.588160 5 H py 154 -0.529675 7 H pz 143 -0.493605 6 H py 133 0.450342 5 H py 131 -0.427667 5 H pz 134 0.327455 5 H pz 141 -0.281248 6 H pz 41 0.196781 2 C py Vector 145 Occ=0.000000D+00 E= 3.821364D+00 MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.755303 1 C s 44 4.903977 2 C px 72 -3.417203 3 C s 28 -2.242840 1 C dyz 68 2.048707 3 C s 6 -2.027836 1 C s 40 -1.970471 2 C px 75 -1.854263 3 C pz 158 -1.784656 8 H s 53 1.736749 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888334D+00 MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.033717 2 C s 166 -3.808581 9 H s 72 -3.550248 3 C s 82 3.195534 3 C dxx 65 2.304531 3 C px 39 -1.811970 2 C s 55 -1.784202 2 C dxz 14 -1.755638 1 C s 40 1.594358 2 C px 172 1.403796 9 H px Vector 147 Occ=0.000000D+00 E= 3.954084D+00 MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.682697 1 C dxy 139 0.629150 6 H px 149 -0.629150 7 H px 8 -0.554774 1 C py 160 0.522542 8 H py 26 0.496407 1 C dxz 19 -0.473372 1 C dxy 136 0.461247 6 H s 146 -0.461252 7 H s 142 -0.433226 6 H px Vector 148 Occ=0.000000D+00 E= 3.976152D+00 MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.776211 9 H py 173 -0.619470 9 H py 171 0.564402 9 H pz 160 0.466167 8 H py 174 -0.450433 9 H pz 77 -0.401804 3 C dxy 83 0.392623 3 C dxy 163 -0.384379 8 H py 70 0.374270 3 C py 161 0.338960 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009542D+00 MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706192 3 C dxy 83 -0.697221 3 C dxy 160 0.604883 8 H py 163 -0.549621 8 H py 78 0.513487 3 C dxz 84 -0.506966 3 C dxz 170 -0.509075 9 H py 173 0.474820 9 H py 161 0.439824 8 H pz 164 -0.399640 8 H pz Vector 150 Occ=0.000000D+00 E= 4.017134D+00 MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.554755 3 C s 14 -2.690393 1 C s 39 1.860432 2 C s 46 1.774967 2 C pz 44 -1.367045 2 C px 45 -1.290620 2 C py 109 -1.133947 4 Cl s 43 -1.094387 2 C s 53 -1.013431 2 C dxx 68 -0.950248 3 C s Vector 151 Occ=0.000000D+00 E= 4.052851D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.673405 1 C s 39 -3.135588 2 C s 68 2.341660 3 C s 156 -1.494774 8 H s 40 -1.385186 2 C px 126 -1.391367 5 H s 11 -1.342023 1 C px 7 -1.221522 1 C px 72 -1.152510 3 C s 137 -1.154995 6 H s Vector 152 Occ=0.000000D+00 E= 4.114403D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772026 1 C py 130 0.771773 5 H py 133 -0.765089 5 H py 13 0.561362 1 C pz 131 0.561176 5 H pz 134 -0.556317 5 H pz 8 -0.515736 1 C py 27 0.499455 1 C dyy 29 -0.499453 1 C dzz 19 0.486450 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146096D+00 MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.876733 3 C s 39 1.756956 2 C s 14 -1.154961 1 C s 28 -1.153498 1 C dyz 55 -1.073666 2 C dxz 82 1.076085 3 C dxx 71 -1.034878 3 C pz 42 -0.973951 2 C pz 13 0.920593 1 C pz 40 0.838597 2 C px Vector 154 Occ=0.000000D+00 E= 4.159795D+00 MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.811482 2 C s 68 -2.994391 3 C s 55 2.107009 2 C dxz 54 -1.532055 2 C dxy 166 1.464274 9 H s 82 -1.414776 3 C dxx 14 1.283113 1 C s 72 -1.269658 3 C s 69 1.230020 3 C px 57 -1.171878 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182802D+00 MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.433365 3 C s 64 -2.746023 3 C s 39 -2.694458 2 C s 82 -2.699921 3 C dxx 166 2.132753 9 H s 57 -2.095466 2 C dyz 14 -1.678386 1 C s 43 1.539946 2 C s 58 1.532023 2 C dzz 126 1.387122 5 H s Vector 156 Occ=0.000000D+00 E= 4.264082D+00 MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.472487 2 C s 10 3.281514 1 C s 93 -2.462305 4 Cl s 68 2.089579 3 C s 166 -2.013203 9 H s 82 1.710610 3 C dxx 11 1.557158 1 C px 42 1.473703 2 C pz 57 1.438293 2 C dyz 72 1.402856 3 C s Vector 157 Occ=0.000000D+00 E= 4.478923D+00 MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.693328 2 C s 72 4.506460 3 C s 14 4.461377 1 C s 109 -3.459451 4 Cl s 68 -3.424772 3 C s 39 3.180354 2 C s 93 2.548533 4 Cl s 46 2.471005 2 C pz 156 2.057128 8 H s 10 1.793475 1 C s Vector 158 Occ=0.000000D+00 E= 4.593815D+00 MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.084936 4 Cl s 92 6.287423 4 Cl s 14 6.072531 1 C s 109 -5.747724 4 Cl s 119 -3.976321 4 Cl dxx 122 -3.866683 4 Cl dyy 124 -3.842262 4 Cl dzz 91 -3.415014 4 Cl s 44 3.011510 2 C px 116 -2.938238 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771443D+00 MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.517239 4 Cl s 109 -2.805725 4 Cl s 14 -2.735773 1 C s 43 2.521338 2 C s 6 -2.492546 1 C s 53 2.492418 2 C dxx 64 -2.308048 3 C s 82 -2.271095 3 C dxx 166 2.277423 9 H s 35 2.219349 2 C s Vector 160 Occ=0.000000D+00 E= 5.067778D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.136296 1 C s 44 3.313168 2 C px 109 -2.300958 4 Cl s 72 -2.212671 3 C s 73 -1.668571 3 C px 167 1.360168 9 H s 65 1.335590 3 C px 93 1.330863 4 Cl s 75 -1.207552 3 C pz 157 -1.112798 8 H s Vector 161 Occ=0.000000D+00 E= 5.070486D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164832 1 C py 136 -0.872687 6 H s 146 0.872686 7 H s 150 0.859496 7 H py 9 0.846978 1 C pz 141 0.797989 6 H pz 19 -0.738675 1 C dxy 21 -0.598414 1 C dyy 23 0.598413 1 C dzz 20 -0.537110 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106247D+00 MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689153 2 C s 14 -2.886274 1 C s 36 2.027059 2 C px 67 -1.984932 3 C pz 44 -1.963817 2 C px 39 -1.942247 2 C s 35 1.714082 2 C s 72 -1.634044 3 C s 38 -1.526910 2 C pz 84 1.456325 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.210266D+00 MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.701756 2 C s 14 -1.852383 1 C s 55 -1.844894 2 C dxz 57 1.543339 2 C dyz 82 1.516081 3 C dxx 126 -1.405403 5 H s 44 -1.355936 2 C px 9 -1.344177 1 C pz 54 1.341465 2 C dxy 39 -1.289196 2 C s Vector 164 Occ=0.000000D+00 E= 8.662433D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.837369 2 C s 39 -5.120784 2 C s 64 -5.089599 3 C s 35 -4.764007 2 C s 72 -3.420473 3 C s 14 -3.327101 1 C s 68 -3.030978 3 C s 47 2.376229 2 C dxx 50 2.364018 2 C dyy 52 2.354397 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849337D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.430047 1 C s 6 6.472382 1 C s 14 3.601943 1 C s 21 -3.115177 1 C dyy 23 -3.111413 1 C dzz 18 -3.075184 1 C dxx 43 -2.868412 2 C s 29 -2.481623 1 C dzz 27 -2.441354 1 C dyy 24 -2.397705 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969901D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455843 2 C s 68 -6.147224 3 C s 64 -4.450061 3 C s 35 4.097411 2 C s 43 -3.271317 2 C s 72 3.072182 3 C s 10 -2.683258 1 C s 79 2.291666 3 C dyy 81 2.291898 3 C dzz 76 2.273089 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440503D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.273637 4 Cl s 92 4.877684 4 Cl s 90 -3.143875 4 Cl s 109 -3.087539 4 Cl s 113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy 118 -2.633044 4 Cl dzz 14 2.283508 1 C s 119 -2.087002 4 Cl dxx 122 -2.072578 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596986D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789286 4 Cl py 95 2.764684 4 Cl py 99 2.028155 4 Cl pz 96 2.010266 4 Cl pz 101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz 104 1.049728 4 Cl py 105 0.763281 4 Cl pz 107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625978D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.994650 3 C s 97 -3.095953 4 Cl px 94 -3.076851 4 Cl px 14 -2.920637 1 C s 43 -2.583935 2 C s 44 -2.378204 2 C px 100 2.240219 4 Cl px 46 1.804146 2 C pz 45 -1.311836 2 C py 103 -1.292721 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747814D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.592265 4 Cl pz 99 2.578902 4 Cl pz 10 2.390203 1 C s 102 -2.068338 4 Cl pz 43 -1.888738 2 C s 95 -1.884897 4 Cl py 98 -1.875180 4 Cl py 105 1.694122 4 Cl pz 94 1.632696 4 Cl px 97 1.624481 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478326D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.357452 2 C s 64 -5.367662 3 C s 39 -4.832089 2 C s 68 -4.778577 3 C s 14 -4.078435 1 C s 60 3.341715 3 C s 35 -3.186931 2 C s 72 -2.811257 3 C s 31 2.717306 2 C s 6 -2.103300 1 C s Vector 172 Occ=0.000000D+00 E= 3.551413D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.880795 1 C s 6 5.728053 1 C s 2 -4.396997 1 C s 14 3.012334 1 C s 29 -2.731791 1 C dzz 21 -2.694549 1 C dyy 23 -2.686465 1 C dzz 18 -2.647281 1 C dxx 24 -2.652863 1 C dxx 27 -2.642444 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580926D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.645882 2 C s 68 -6.803449 3 C s 43 -5.571396 2 C s 72 4.464858 3 C s 35 4.340859 2 C s 31 -3.605253 2 C s 64 -3.118098 3 C s 60 2.827778 3 C s 53 -2.523197 2 C dxx 56 -2.479192 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766030 4 Cl s 88 -1.555287 4 Cl s 93 1.188006 4 Cl s 92 1.091588 4 Cl s 91 0.776988 4 Cl s 109 -0.712562 4 Cl s 113 -0.622723 4 Cl dxx 116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz center of mass -------------- x = 0.11241979 y = -0.08313461 z = 0.11433383 moments of inertia (a.u.) ------------------ 314.262508160709 44.819045028919 -61.638752226833 44.819045028919 438.722793937675 144.181183213497 -61.638752226833 144.181183213497 345.270467237505 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.443937 -0.061552 -0.061552 -0.320832 1 0 1 0 0.296739 0.041421 0.041421 0.213897 1 0 0 1 -0.408099 -0.056971 -0.056971 -0.294157 2 2 0 0 -22.059602 -82.774118 -82.774118 143.488633 2 1 1 0 0.096219 10.691293 10.691293 -21.286367 2 1 0 1 -0.132331 -14.703520 -14.703520 29.274708 2 0 2 0 -24.117400 -43.548301 -43.548301 62.979202 2 0 1 1 -0.972667 39.021990 39.021990 -79.016648 2 0 0 2 -23.486956 -68.840756 -68.840756 114.194556 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000044 -0.000006 0.000008 2 C -0.265237 0.494793 -0.680479 -0.000015 0.000002 -0.000003 3 C 1.108947 1.722778 -2.369307 -0.000003 0.000004 -0.000006 4 Cl 1.239830 -1.239249 1.704318 0.000004 -0.000002 0.000003 5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000004 0.000006 6 H -3.738623 1.140564 1.257452 -0.000008 0.000014 -0.000004 7 H -3.738622 -1.547830 -0.697346 -0.000008 -0.000000 -0.000014 8 H 0.171604 2.792030 -3.839830 -0.000002 -0.000003 0.000004 9 H 3.149782 1.697355 -2.334345 0.000002 -0.000005 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.16 | ---------------------------------------- | WALL | 0.00 | 0.16 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -577.26203035 -9.9D-08 0.00001 0.00000 0.00026 0.00088 17.2 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48608 -0.00001 2 Stretch 1 5 1.08977 -0.00000 3 Stretch 1 6 1.09175 0.00000 4 Stretch 1 7 1.09175 0.00000 5 Stretch 2 3 1.32278 -0.00001 6 Stretch 2 4 1.75184 0.00000 7 Stretch 3 8 1.08247 -0.00000 8 Stretch 3 9 1.08021 0.00000 9 Bend 1 2 3 126.72113 -0.00000 10 Bend 1 2 4 113.66955 0.00000 11 Bend 2 1 5 110.20509 0.00001 12 Bend 2 1 6 110.69055 0.00000 13 Bend 2 1 7 110.69051 0.00000 14 Bend 2 3 8 119.37775 -0.00000 15 Bend 2 3 9 122.13580 -0.00000 16 Bend 3 2 4 119.60932 -0.00000 17 Bend 5 1 6 108.92466 -0.00001 18 Bend 5 1 7 108.92469 -0.00001 19 Bend 6 1 7 107.33112 0.00000 20 Bend 8 3 9 118.48646 0.00000 21 Torsion 1 2 3 8 0.00000 -0.00000 22 Torsion 1 2 3 9 -180.00000 -0.00000 23 Torsion 3 2 1 5 -0.00008 -0.00000 24 Torsion 3 2 1 6 -120.55841 0.00000 25 Torsion 3 2 1 7 120.55827 -0.00000 26 Torsion 4 2 1 5 179.99994 -0.00000 27 Torsion 4 2 1 6 59.44161 0.00000 28 Torsion 4 2 1 7 -59.44170 -0.00000 29 Torsion 4 2 3 8 180.00000 0.00000 30 Torsion 4 2 3 9 0.00000 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -577.26203035 -9.9D-08 0.00001 0.00000 0.00026 0.00088 17.2 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48608 -0.00001 2 Stretch 1 5 1.08977 -0.00000 3 Stretch 1 6 1.09175 0.00000 4 Stretch 1 7 1.09175 0.00000 5 Stretch 2 3 1.32278 -0.00001 6 Stretch 2 4 1.75184 0.00000 7 Stretch 3 8 1.08247 -0.00000 8 Stretch 3 9 1.08021 0.00000 9 Bend 1 2 3 126.72113 -0.00000 10 Bend 1 2 4 113.66955 0.00000 11 Bend 2 1 5 110.20509 0.00001 12 Bend 2 1 6 110.69055 0.00000 13 Bend 2 1 7 110.69051 0.00000 14 Bend 2 3 8 119.37775 -0.00000 15 Bend 2 3 9 122.13580 -0.00000 16 Bend 3 2 4 119.60932 -0.00000 17 Bend 5 1 6 108.92466 -0.00001 18 Bend 5 1 7 108.92469 -0.00001 19 Bend 6 1 7 107.33112 0.00000 20 Bend 8 3 9 118.48646 0.00000 21 Torsion 1 2 3 8 0.00000 -0.00000 22 Torsion 1 2 3 9 -180.00000 -0.00000 23 Torsion 3 2 1 5 -0.00008 -0.00000 24 Torsion 3 2 1 6 -120.55841 0.00000 25 Torsion 3 2 1 7 120.55827 -0.00000 26 Torsion 4 2 1 5 179.99994 -0.00000 27 Torsion 4 2 1 6 59.44161 0.00000 28 Torsion 4 2 1 7 -59.44170 -0.00000 29 Torsion 4 2 3 8 180.00000 0.00000 30 Torsion 4 2 3 9 0.00000 -0.00000 Geometry "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 -1.62386663 0.21043005 -0.28939999 2 C 6.0000 -0.14035734 0.26183301 -0.36009390 3 C 6.0000 0.58682953 0.91165509 -1.25378345 4 Cl 17.0000 0.65609006 -0.65578258 0.90188621 5 H 1.0000 -2.05975530 0.79781976 -1.09722470 6 H 1.0000 -1.97839419 0.60356054 0.66541480 7 H 1.0000 -1.97839388 -0.81907661 -0.36901984 8 H 1.0000 0.09080904 1.47747860 -2.03195079 9 H 1.0000 1.66679306 0.89820186 -1.23528231 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 149.4072257994 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.3208319505 0.2138965668 -0.2941572619 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.48608 -0.00641 2 Stretch 1 5 1.08977 0.00084 3 Stretch 1 6 1.09175 0.00105 4 Stretch 1 7 1.09175 0.00105 5 Stretch 2 3 1.32278 -0.00080 6 Stretch 2 4 1.75184 -0.02126 7 Stretch 3 8 1.08247 0.00131 8 Stretch 3 9 1.08021 0.00159 9 Bend 1 2 3 126.72113 -0.29151 10 Bend 1 2 4 113.66955 0.12147 11 Bend 2 1 5 110.20509 0.05813 12 Bend 2 1 6 110.69055 -0.09411 13 Bend 2 1 7 110.69051 -0.09409 14 Bend 2 3 8 119.37775 -0.11340 15 Bend 2 3 9 122.13580 -0.20824 16 Bend 3 2 4 119.60932 0.17004 17 Bend 5 1 6 108.92466 0.07918 18 Bend 5 1 7 108.92469 0.07914 19 Bend 6 1 7 107.33112 -0.02503 20 Bend 8 3 9 118.48646 0.32164 21 Torsion 1 2 3 8 0.00000 -0.00010 22 Torsion 1 2 3 9 -180.00000 0.00000 23 Torsion 3 2 1 5 -0.00008 0.00003 24 Torsion 3 2 1 6 -120.55841 -0.07603 25 Torsion 3 2 1 7 120.55827 0.07606 26 Torsion 4 2 1 5 179.99994 -0.00006 27 Torsion 4 2 1 6 59.44161 -0.07609 28 Torsion 4 2 1 7 -59.44170 0.07600 29 Torsion 4 2 3 8 180.00000 0.00000 30 Torsion 4 2 3 9 0.00000 0.00000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.80829 | 1.48608 3 C | 2 C | 2.49969 | 1.32278 4 Cl | 2 C | 3.31050 | 1.75184 5 H | 1 C | 2.05937 | 1.08977 6 H | 1 C | 2.06310 | 1.09175 7 H | 1 C | 2.06310 | 1.09175 8 H | 3 C | 2.04557 | 1.08247 9 H | 3 C | 2.04129 | 1.08021 ------------------------------------------------------------------------------ number of included internuclear distances: 8 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 5 H | 110.21 2 C | 1 C | 6 H | 110.69 2 C | 1 C | 7 H | 110.69 5 H | 1 C | 6 H | 108.92 5 H | 1 C | 7 H | 108.92 6 H | 1 C | 7 H | 107.33 1 C | 2 C | 3 C | 126.72 1 C | 2 C | 4 Cl | 113.67 3 C | 2 C | 4 Cl | 119.61 2 C | 3 C | 8 H | 119.38 2 C | 3 C | 9 H | 122.14 8 H | 3 C | 9 H | 118.49 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== Task times cpu: 16.8s wall: 16.8s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 17.9 Time prior to 1st pass: 17.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620303498 -7.27D+02 5.86D-07 6.43D-10 18.2 d= 0,ls=0.0,diis 2 -577.2620303496 1.29D-10 3.11D-07 1.71D-09 18.4 Total DFT energy = -577.262030349649 One electron energy = -1088.586193925678 Coulomb energy = 407.984240529189 Exchange-Corr. energy = -46.067302752521 Nuclear repulsion energy = 149.407225799361 Numeric. integr. density = 39.999997040287 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017285D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653837 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.029830D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565138 2 C s 31 0.455230 2 C s 39 0.057579 2 C s 43 -0.051008 2 C s 72 0.028468 3 C s Vector 3 Occ=2.000000D+00 E=-1.023550D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565108 1 C s 2 0.455035 1 C s 10 0.052195 1 C s 6 0.029530 1 C s Vector 4 Occ=2.000000D+00 E=-1.022801D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565000 3 C s 60 0.455122 3 C s 68 0.049266 3 C s 64 0.031057 3 C s Vector 5 Occ=2.000000D+00 E=-9.538095D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609815 4 Cl s 90 0.503287 4 Cl s 89 -0.328080 4 Cl s 88 -0.121795 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.274586D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886156 4 Cl pz 95 -0.644345 4 Cl py 94 0.560935 4 Cl px 99 0.237938 4 Cl pz 98 -0.173010 4 Cl py 97 0.150613 4 Cl px 102 0.039056 4 Cl pz 101 -0.028399 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.265632D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.996027 4 Cl py 96 0.724234 4 Cl pz 98 0.267369 4 Cl py 99 0.194410 4 Cl pz 101 0.042995 4 Cl py 102 0.031262 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.265124D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096208 4 Cl px 96 -0.453918 4 Cl pz 95 0.330053 4 Cl py 97 0.294256 4 Cl px 99 -0.121847 4 Cl pz 98 0.088597 4 Cl py 100 0.047268 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.055649D-01 MO Center= 2.1D-01, -1.6D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.511502 4 Cl s 35 0.297421 2 C s 91 -0.286679 4 Cl s 93 0.189931 4 Cl s 90 -0.155544 4 Cl s 109 0.131834 4 Cl s 6 0.129589 1 C s 64 0.129964 3 C s 14 -0.128083 1 C s 31 -0.106035 2 C s Vector 10 Occ=2.000000D+00 E=-7.917840D-01 MO Center= -1.6D-01, 9.8D-02, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.460396 4 Cl s 91 -0.254094 4 Cl s 6 -0.236787 1 C s 64 -0.215800 3 C s 35 -0.208973 2 C s 93 0.188855 4 Cl s 90 -0.137935 4 Cl s 14 -0.135082 1 C s 109 0.121921 4 Cl s 2 0.088870 1 C s Vector 11 Occ=2.000000D+00 E=-7.324276D-01 MO Center= -5.9D-01, 4.5D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331859 1 C s 64 -0.327342 3 C s 36 -0.122584 2 C px 2 -0.119685 1 C s 72 -0.119465 3 C s 60 0.114808 3 C s 10 0.100949 1 C s 68 -0.095624 3 C s 32 -0.084788 2 C px 1 -0.079739 1 C s Vector 12 Occ=2.000000D+00 E=-5.669187D-01 MO Center= 5.5D-03, 3.8D-01, -5.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338579 2 C s 64 -0.207359 3 C s 92 -0.200721 4 Cl s 93 -0.150676 4 Cl s 105 -0.125756 4 Cl pz 7 0.124564 1 C px 6 -0.119017 1 C s 91 0.114676 4 Cl s 156 -0.109014 8 H s 31 -0.104121 2 C s Vector 13 Occ=2.000000D+00 E=-4.967036D-01 MO Center= 8.0D-02, 3.5D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.190711 3 C px 166 0.182364 9 H s 105 -0.157887 4 Cl pz 93 -0.147181 4 Cl s 61 0.138642 3 C px 92 -0.123678 4 Cl s 38 0.116460 2 C pz 104 0.114804 4 Cl py 165 0.112235 9 H s 9 0.105181 1 C pz Vector 14 Occ=2.000000D+00 E=-4.724919D-01 MO Center= -3.5D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.231442 3 C s 36 0.177101 2 C px 67 0.172991 3 C pz 156 -0.164828 8 H s 7 -0.162917 1 C px 103 0.151168 4 Cl px 126 0.128973 5 H s 66 -0.125786 3 C py 32 0.121807 2 C px 63 0.121606 3 C pz Vector 15 Occ=2.000000D+00 E=-4.533417D-01 MO Center= -1.3D+00, 8.3D-02, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.211139 1 C py 136 0.184252 6 H s 146 -0.184252 7 H s 9 0.153524 1 C pz 4 0.145093 1 C py 12 0.123937 1 C py 135 0.121250 6 H s 145 -0.121250 7 H s 37 0.120418 2 C py 5 0.105501 1 C pz Vector 16 Occ=2.000000D+00 E=-4.077633D-01 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.201472 5 H s 9 0.195774 1 C pz 8 -0.142352 1 C py 65 -0.142426 3 C px 5 0.136243 1 C pz 125 -0.129632 5 H s 136 0.125290 6 H s 146 0.125290 7 H s 166 -0.125557 9 H s 13 0.120903 1 C pz Vector 17 Occ=2.000000D+00 E=-3.896929D-01 MO Center= 1.7D-01, 3.5D-01, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.234156 4 Cl pz 104 -0.170260 4 Cl py 156 -0.160090 8 H s 7 0.158139 1 C px 36 -0.152190 2 C px 65 0.150311 3 C px 96 -0.150162 4 Cl pz 14 0.137460 1 C s 166 0.135373 9 H s 102 0.111016 4 Cl pz Vector 18 Occ=2.000000D+00 E=-3.607238D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.369528 4 Cl py 105 0.268693 4 Cl pz 95 -0.222397 4 Cl py 107 0.212554 4 Cl py 96 -0.161710 4 Cl pz 101 0.162380 4 Cl py 108 0.154553 4 Cl pz 102 0.118070 4 Cl pz 37 0.114198 2 C py 8 -0.105052 1 C py Vector 19 Occ=2.000000D+00 E=-3.233456D-01 MO Center= 5.1D-01, -5.3D-01, 7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.623479 3 C s 103 0.500478 4 Cl px 106 0.330601 4 Cl px 14 -0.310644 1 C s 94 -0.304089 4 Cl px 44 -0.263644 2 C px 43 -0.241803 2 C s 100 0.226501 4 Cl px 46 0.205881 2 C pz 105 -0.192286 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.700281D-01 MO Center= 3.1D-01, 2.7D-01, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.262449 4 Cl py 66 -0.215652 3 C py 105 0.190833 4 Cl pz 107 0.189063 4 Cl py 70 -0.187035 3 C py 37 -0.175718 2 C py 67 -0.156806 3 C pz 95 -0.155434 4 Cl py 41 -0.145330 2 C py 62 -0.138335 3 C py Vector 21 Occ=0.000000D+00 E=-7.424085D-03 MO Center= 1.5D-01, 5.6D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.690037 2 C py 74 -0.604856 3 C py 46 0.501753 2 C pz 138 -0.479169 6 H s 148 0.479175 7 H s 75 -0.439796 3 C pz 41 0.362962 2 C py 70 -0.285918 3 C py 42 0.263918 2 C pz 37 0.240789 2 C py Vector 22 Occ=0.000000D+00 E=-3.344221D-04 MO Center= -1.4D+00, 7.0D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341739 1 C s 43 -4.165408 2 C s 72 1.852698 3 C s 158 -1.302905 8 H s 128 -1.194148 5 H s 44 1.125343 2 C px 138 -1.022394 6 H s 148 -1.022390 7 H s 15 0.578989 1 C px 168 -0.559909 9 H s Vector 23 Occ=0.000000D+00 E= 2.216270D-02 MO Center= -8.4D-01, 2.4D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.742654 2 C s 72 -2.581699 3 C s 158 2.410101 8 H s 109 -1.922106 4 Cl s 14 1.604693 1 C s 138 -1.569520 6 H s 148 -1.569521 7 H s 73 1.189097 3 C px 168 -1.045746 9 H s 128 0.809769 5 H s Vector 24 Occ=0.000000D+00 E= 2.556094D-02 MO Center= 1.2D+00, 8.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.012016 1 C s 168 3.721033 9 H s 72 -3.142098 3 C s 44 3.110147 2 C px 109 -2.148924 4 Cl s 73 -2.068353 3 C px 43 -2.052693 2 C s 128 -1.555561 5 H s 46 1.085818 2 C pz 15 0.905069 1 C px Vector 25 Occ=0.000000D+00 E= 3.434685D-02 MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.027064 1 C s 109 -7.325406 4 Cl s 44 6.337305 2 C px 43 -5.666278 2 C s 46 4.537884 2 C pz 72 4.541733 3 C s 73 -4.085898 3 C px 158 -3.587664 8 H s 45 -3.299607 2 C py 168 2.733981 9 H s Vector 26 Occ=0.000000D+00 E= 4.795822D-02 MO Center= -2.1D+00, -3.6D-01, 4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.469447 6 H s 148 -3.469466 7 H s 16 -1.067168 1 C py 17 -0.775942 1 C pz 45 0.311173 2 C py 46 0.226192 2 C pz 137 -0.212043 6 H s 147 0.212032 7 H s 70 -0.143439 3 C py 41 0.114520 2 C py Vector 27 Occ=0.000000D+00 E= 5.653618D-02 MO Center= -7.6D-01, 7.8D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.213033 2 C s 14 -6.024990 1 C s 158 -4.514166 8 H s 128 4.093580 5 H s 168 3.754015 9 H s 72 -3.115766 3 C s 15 -1.909891 1 C px 75 -1.704726 3 C pz 73 -1.533810 3 C px 17 1.415042 1 C pz Vector 28 Occ=0.000000D+00 E= 6.288610D-02 MO Center= -6.9D-01, 6.9D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.049257 2 C s 72 -15.869127 3 C s 14 -10.915549 1 C s 46 -6.313334 2 C pz 109 5.890446 4 Cl s 45 4.590573 2 C py 73 4.187326 3 C px 15 -3.351274 1 C px 44 -3.125910 2 C px 128 -2.387946 5 H s Vector 29 Occ=0.000000D+00 E= 8.549438D-02 MO Center= -8.7D-01, -2.6D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.886681 3 C s 46 5.683677 2 C pz 14 -4.990398 1 C s 109 -4.382233 4 Cl s 45 -4.132730 2 C py 128 -3.537985 5 H s 17 -3.301366 1 C pz 44 -2.803116 2 C px 16 2.400493 1 C py 73 -1.806905 3 C px Vector 30 Occ=0.000000D+00 E= 8.916094D-02 MO Center= -3.7D-01, 9.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.520761 6 H s 148 -2.520781 7 H s 16 -2.035279 1 C py 17 -1.479875 1 C pz 74 -1.201031 3 C py 45 1.164697 2 C py 75 -0.873330 3 C pz 46 0.846810 2 C pz 137 0.751016 6 H s 147 -0.751025 7 H s Vector 31 Occ=0.000000D+00 E= 9.771146D-02 MO Center= 2.0D-01, -2.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.573878 1 C py 17 1.144399 1 C pz 111 -1.009943 4 Cl py 112 -0.734357 4 Cl pz 138 -0.662248 6 H s 148 0.662255 7 H s 45 -0.529551 2 C py 137 -0.500120 6 H s 147 0.500125 7 H s 107 0.487348 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.095293D-01 MO Center= 2.5D-01, 3.5D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.088162 1 C s 72 -18.121175 3 C s 44 15.849990 2 C px 43 -9.410707 2 C s 158 -7.623453 8 H s 15 7.569178 1 C px 75 -5.999067 3 C pz 46 -5.398019 2 C pz 168 4.639889 9 H s 74 4.362058 3 C py Vector 33 Occ=0.000000D+00 E= 1.148771D-01 MO Center= -3.5D-01, 2.0D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.212332 2 C s 72 -27.167367 3 C s 44 8.693926 2 C px 75 -5.874134 3 C pz 128 5.030790 5 H s 46 -4.568680 2 C pz 109 -4.524600 4 Cl s 73 4.338658 3 C px 74 4.271223 3 C py 45 3.321999 2 C py Vector 34 Occ=0.000000D+00 E= 1.294427D-01 MO Center= -1.7D+00, 1.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.171255 1 C s 44 5.583834 2 C px 109 -4.104891 4 Cl s 138 -3.721352 6 H s 148 -3.721433 7 H s 168 -2.238664 9 H s 75 -2.175786 3 C pz 128 -1.783730 5 H s 46 1.641422 2 C pz 74 1.582074 3 C py Vector 35 Occ=0.000000D+00 E= 1.347879D-01 MO Center= -2.8D-01, 9.3D-02, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.800734 6 H s 148 -4.800721 7 H s 16 -3.997955 1 C py 17 -2.906943 1 C pz 45 1.476624 2 C py 111 -1.435500 4 Cl py 137 1.227776 6 H s 147 -1.227786 7 H s 46 1.073551 2 C pz 112 -1.043812 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.395544D-01 MO Center= -1.4D-01, 2.0D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.366788 1 C s 72 -13.101184 3 C s 15 5.063126 1 C px 44 3.866733 2 C px 73 2.995783 3 C px 75 -2.621322 3 C pz 46 -2.046088 2 C pz 74 1.906034 3 C py 68 1.591206 3 C s 43 -1.576547 2 C s Vector 37 Occ=0.000000D+00 E= 1.511626D-01 MO Center= 1.3D+00, 5.5D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.385454 3 C s 44 -11.425344 2 C px 14 -11.198321 1 C s 43 -10.969651 2 C s 109 9.878068 4 Cl s 168 -7.388169 9 H s 73 6.016150 3 C px 75 5.598008 3 C pz 46 -4.745213 2 C pz 74 -4.070446 3 C py Vector 38 Occ=0.000000D+00 E= 1.551766D-01 MO Center= 1.4D-01, 1.0D+00, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 7.103016 8 H s 44 -5.241891 2 C px 72 -5.019558 3 C s 75 4.634670 3 C pz 43 4.252539 2 C s 74 -3.369963 3 C py 46 -3.165772 2 C pz 14 -3.105735 1 C s 15 -2.363187 1 C px 45 2.301874 2 C py Vector 39 Occ=0.000000D+00 E= 1.584438D-01 MO Center= -2.3D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.754510 2 C py 46 3.457510 2 C pz 74 -2.068556 3 C py 75 -1.504113 3 C pz 111 -1.483199 4 Cl py 16 -1.241187 1 C py 112 -1.078349 4 Cl pz 138 -1.016200 6 H s 148 1.016268 7 H s 17 -0.902700 1 C pz Vector 40 Occ=0.000000D+00 E= 1.591562D-01 MO Center= -2.9D-01, 3.4D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.394623 3 C px 43 8.416531 2 C s 14 -8.197144 1 C s 44 -7.660051 2 C px 72 -7.209451 3 C s 109 7.243906 4 Cl s 168 -7.200756 9 H s 46 -6.244323 2 C pz 128 6.031663 5 H s 45 4.540670 2 C py Vector 41 Occ=0.000000D+00 E= 1.680270D-01 MO Center= -3.8D-01, 5.0D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.813615 2 C s 72 -19.890900 3 C s 128 9.313450 5 H s 158 -9.195663 8 H s 44 8.199138 2 C px 75 -7.415387 3 C pz 46 -6.657084 2 C pz 17 5.653981 1 C pz 74 5.391891 3 C py 45 4.840527 2 C py Vector 42 Occ=0.000000D+00 E= 1.867523D-01 MO Center= -8.7D-01, 6.8D-01, -9.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.792361 3 C s 43 -25.235495 2 C s 46 7.849506 2 C pz 44 -7.157068 2 C px 45 -5.707559 2 C py 75 4.156561 3 C pz 128 -3.500791 5 H s 74 -3.022328 3 C py 168 -2.381884 9 H s 157 -2.252784 8 H s Vector 43 Occ=0.000000D+00 E= 1.911647D-01 MO Center= -1.8D+00, -1.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.027460 6 H s 148 -4.027426 7 H s 16 -2.259125 1 C py 45 2.101880 2 C py 137 -2.035452 6 H s 147 2.035453 7 H s 17 -1.642564 1 C pz 46 1.527697 2 C pz 12 1.476904 1 C py 13 1.073917 1 C pz Vector 44 Occ=0.000000D+00 E= 2.027762D-01 MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -60.760696 2 C s 14 56.589674 1 C s 72 30.629598 3 C s 44 24.958053 2 C px 109 -22.392465 4 Cl s 46 16.855259 2 C pz 15 13.031477 1 C px 45 -12.255797 2 C py 73 -11.450819 3 C px 158 -5.458534 8 H s Vector 45 Occ=0.000000D+00 E= 2.228112D-01 MO Center= 4.2D-02, 4.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 98.989358 3 C s 14 -68.220702 1 C s 44 -45.383548 2 C px 46 28.911313 2 C pz 43 -28.477616 2 C s 45 -21.022066 2 C py 75 17.408710 3 C pz 15 -16.818939 1 C px 74 -12.658271 3 C py 73 -10.029705 3 C px Vector 46 Occ=0.000000D+00 E= 2.369939D-01 MO Center= 1.7D-02, 3.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 66.949395 3 C s 43 -45.758099 2 C s 44 -32.396137 2 C px 14 -27.882183 1 C s 75 13.927108 3 C pz 109 13.689577 4 Cl s 46 10.254118 2 C pz 74 -10.126720 3 C py 15 -8.022300 1 C px 45 -7.456000 2 C py Vector 47 Occ=0.000000D+00 E= 2.456525D-01 MO Center= -7.3D-02, 1.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.833025 2 C s 109 -20.221251 4 Cl s 72 -10.123615 3 C s 44 5.406522 2 C px 112 4.630299 4 Cl pz 73 4.194561 3 C px 158 3.989411 8 H s 93 3.723156 4 Cl s 46 3.646630 2 C pz 168 -3.464454 9 H s Vector 48 Occ=0.000000D+00 E= 2.986967D-01 MO Center= -1.4D+00, 2.7D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.272261 1 C s 109 -11.437965 4 Cl s 10 5.970469 1 C s 46 5.846255 2 C pz 137 -5.318475 6 H s 147 -5.318477 7 H s 72 5.109749 3 C s 39 -4.280644 2 C s 45 -4.250963 2 C py 127 -3.598650 5 H s Vector 49 Occ=0.000000D+00 E= 3.399435D-01 MO Center= 1.2D-01, 3.0D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.903796 1 C s 44 12.964781 2 C px 109 -9.046136 4 Cl s 43 -8.866632 2 C s 73 -8.636673 3 C px 46 5.712808 2 C pz 10 5.163142 1 C s 168 4.443904 9 H s 45 -4.153921 2 C py 40 4.064521 2 C px Vector 50 Occ=0.000000D+00 E= 3.569455D-01 MO Center= 2.2D-01, 7.0D-01, -9.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 33.114906 1 C s 44 24.093734 2 C px 109 -12.436874 4 Cl s 72 -10.256176 3 C s 39 -9.202381 2 C s 73 -9.153936 3 C px 75 -9.041942 3 C pz 158 -8.962524 8 H s 68 6.884774 3 C s 74 6.574610 3 C py Vector 51 Occ=0.000000D+00 E= 4.126241D-01 MO Center= -3.7D-01, -1.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.697739 1 C py 137 -1.551721 6 H s 147 1.551670 7 H s 17 1.234448 1 C pz 138 -1.150262 6 H s 148 1.150235 7 H s 136 0.692865 6 H s 146 -0.692860 7 H s 45 -0.593766 2 C py 120 0.500247 4 Cl dxy Vector 52 Occ=0.000000D+00 E= 4.155686D-01 MO Center= 9.9D-02, 2.1D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.751855 3 C s 14 -23.994941 1 C s 44 -17.467603 2 C px 43 -9.939763 2 C s 68 9.742552 3 C s 46 9.454974 2 C pz 45 -6.874926 2 C py 10 -5.574162 1 C s 75 4.002596 3 C pz 15 -3.484278 1 C px Vector 53 Occ=0.000000D+00 E= 4.191477D-01 MO Center= 3.2D-01, -1.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.069106 3 C s 43 -6.528935 2 C s 44 -5.289865 2 C px 73 4.505831 3 C px 158 4.517814 8 H s 168 -4.408979 9 H s 93 -4.187895 4 Cl s 75 4.112812 3 C pz 10 3.411165 1 C s 46 3.425725 2 C pz Vector 54 Occ=0.000000D+00 E= 4.312370D-01 MO Center= -1.1D+00, -2.1D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.772837 2 C s 72 -22.704522 3 C s 14 -14.262588 1 C s 46 -8.054485 2 C pz 39 -5.961357 2 C s 45 5.856610 2 C py 73 5.736154 3 C px 109 5.666634 4 Cl s 44 -2.580488 2 C px 35 2.461046 2 C s Vector 55 Occ=0.000000D+00 E= 4.481506D-01 MO Center= -9.8D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.094513 1 C py 17 1.522919 1 C pz 138 -1.446989 6 H s 148 1.447031 7 H s 137 -1.344399 6 H s 147 1.344418 7 H s 45 -1.124402 2 C py 46 -0.817640 2 C pz 136 0.684789 6 H s 146 -0.684806 7 H s Vector 56 Occ=0.000000D+00 E= 4.512557D-01 MO Center= 2.5D-01, -3.8D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.037320 4 Cl py 111 -0.953082 4 Cl py 108 0.754247 4 Cl pz 112 -0.692987 4 Cl pz 45 0.592071 2 C py 136 0.518664 6 H s 146 -0.518655 7 H s 120 0.493950 4 Cl dxy 46 0.430640 2 C pz 12 -0.418097 1 C py Vector 57 Occ=0.000000D+00 E= 4.516588D-01 MO Center= -3.4D-01, 2.1D-01, -3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -14.545868 2 C s 14 14.274193 1 C s 10 9.847363 1 C s 44 5.540808 2 C px 46 4.146644 2 C pz 109 -3.958809 4 Cl s 72 3.296705 3 C s 45 -3.015127 2 C py 6 -2.988076 1 C s 128 -2.896554 5 H s Vector 58 Occ=0.000000D+00 E= 4.771512D-01 MO Center= -1.3D-01, 2.0D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.728202 1 C s 43 -11.757413 2 C s 44 10.877511 2 C px 39 8.439481 2 C s 72 -6.478554 3 C s 10 -6.417631 1 C s 109 -5.909463 4 Cl s 15 4.651093 1 C px 35 -2.793927 2 C s 6 2.219120 1 C s Vector 59 Occ=0.000000D+00 E= 4.842816D-01 MO Center= 3.6D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.353537 4 Cl py 108 0.984208 4 Cl pz 137 0.826988 6 H s 147 -0.826977 7 H s 111 -0.783029 4 Cl py 104 -0.646134 4 Cl py 112 -0.569354 4 Cl pz 105 -0.469822 4 Cl pz 70 0.407514 3 C py 12 -0.396452 1 C py Vector 60 Occ=0.000000D+00 E= 4.897955D-01 MO Center= 4.3D-01, -3.6D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.317662 2 C s 72 -12.480799 3 C s 14 -6.842513 1 C s 109 -5.745309 4 Cl s 168 4.970383 9 H s 73 -3.843480 3 C px 44 3.308483 2 C px 39 2.906334 2 C s 75 -2.638818 3 C pz 167 2.511441 9 H s Vector 61 Occ=0.000000D+00 E= 5.115576D-01 MO Center= -2.2D-02, 1.2D-01, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.563562 1 C s 43 -7.674045 2 C s 44 7.058384 2 C px 15 3.470852 1 C px 10 3.164691 1 C s 158 -3.132707 8 H s 68 -3.098800 3 C s 128 2.786748 5 H s 109 -2.751215 4 Cl s 75 -1.875475 3 C pz Vector 62 Occ=0.000000D+00 E= 5.365542D-01 MO Center= -5.5D-01, 3.2D-01, -4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -27.054621 3 C s 43 25.259400 2 C s 14 -10.092419 1 C s 109 10.022895 4 Cl s 46 -9.932868 2 C pz 39 -8.787482 2 C s 45 7.222434 2 C py 73 5.011770 3 C px 68 4.038065 3 C s 128 3.969656 5 H s Vector 63 Occ=0.000000D+00 E= 5.464213D-01 MO Center= 4.1D-01, 9.4D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.757985 2 C s 14 -15.484687 1 C s 68 -10.886510 3 C s 44 -6.395710 2 C px 10 -5.940807 1 C s 72 -4.768838 3 C s 15 -3.967424 1 C px 64 3.857088 3 C s 73 3.814475 3 C px 46 -3.417562 2 C pz Vector 64 Occ=0.000000D+00 E= 5.464371D-01 MO Center= -1.2D-01, 4.7D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.836519 2 C py 16 -0.786116 1 C py 138 0.781386 6 H s 148 -0.782669 7 H s 12 0.762971 1 C py 111 -0.607645 4 Cl py 46 0.600356 2 C pz 70 -0.592972 3 C py 17 -0.569407 1 C pz 13 0.555415 1 C pz Vector 65 Occ=0.000000D+00 E= 5.603960D-01 MO Center= -1.3D+00, 1.6D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.978689 6 H s 148 -2.978740 7 H s 12 2.774799 1 C py 137 -2.221445 6 H s 147 2.221535 7 H s 13 2.017626 1 C pz 16 -1.581161 1 C py 17 -1.149759 1 C pz 136 -0.919521 6 H s 146 0.919536 7 H s Vector 66 Occ=0.000000D+00 E= 5.711040D-01 MO Center= -1.2D+00, 1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.448818 1 C s 39 8.069192 2 C s 44 7.645942 2 C px 68 -6.669307 3 C s 10 6.300471 1 C s 43 -5.401344 2 C s 15 4.327657 1 C px 109 -3.609190 4 Cl s 72 -3.013360 3 C s 11 -2.934405 1 C px Vector 67 Occ=0.000000D+00 E= 5.833874D-01 MO Center= -9.5D-01, 5.6D-01, -7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.323959 3 C s 43 -25.656607 2 C s 46 9.444716 2 C pz 10 9.166325 1 C s 45 -6.867467 2 C py 14 6.145248 1 C s 109 -5.706974 4 Cl s 127 -4.804821 5 H s 73 -3.950655 3 C px 75 3.269079 3 C pz Vector 68 Occ=0.000000D+00 E= 5.935500D-01 MO Center= 6.7D-01, 6.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.320787 3 C py 138 -1.100532 6 H s 148 1.100530 7 H s 71 0.960357 3 C pz 74 -0.903378 3 C py 16 0.731404 1 C py 41 -0.729866 2 C py 75 -0.656884 3 C pz 45 0.593945 2 C py 17 0.531843 1 C pz Vector 69 Occ=0.000000D+00 E= 6.285393D-01 MO Center= -5.2D-01, 2.6D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552738 1 C py 137 -1.325480 6 H s 147 1.325371 7 H s 45 -1.154135 2 C py 13 1.129054 1 C pz 46 -0.839161 2 C pz 138 0.814225 6 H s 148 -0.814252 7 H s 41 0.655004 2 C py 136 -0.631248 6 H s Vector 70 Occ=0.000000D+00 E= 6.329615D-01 MO Center= -6.3D-01, 9.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.036976 4 Cl s 93 -7.248578 4 Cl s 10 6.510120 1 C s 44 -5.370364 2 C px 39 -4.837441 2 C s 46 -3.863724 2 C pz 72 -3.606671 3 C s 137 -2.935661 6 H s 147 -2.935690 7 H s 45 2.809415 2 C py Vector 71 Occ=0.000000D+00 E= 6.520632D-01 MO Center= -4.9D-02, -1.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.259534 4 Cl s 10 -12.377551 1 C s 39 12.410423 2 C s 14 -10.732342 1 C s 93 -9.392728 4 Cl s 43 -7.029964 2 C s 46 -7.044134 2 C pz 45 5.121937 2 C py 137 3.726517 6 H s 147 3.726550 7 H s Vector 72 Occ=0.000000D+00 E= 6.794440D-01 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.003380 1 C s 44 20.875902 2 C px 109 -15.684103 4 Cl s 43 -14.499226 2 C s 73 -12.565658 3 C px 46 9.424726 2 C pz 10 9.008486 1 C s 45 -6.853143 2 C py 167 6.499875 9 H s 158 -6.446179 8 H s Vector 73 Occ=0.000000D+00 E= 6.800354D-01 MO Center= 6.2D-03, 3.9D-01, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.784101 2 C py 41 1.734428 2 C py 12 -1.558865 1 C py 46 -1.298244 2 C pz 42 1.261079 2 C pz 13 -1.133372 1 C pz 16 1.002793 1 C py 17 0.729301 1 C pz 138 -0.712306 6 H s 148 0.712369 7 H s Vector 74 Occ=0.000000D+00 E= 7.208477D-01 MO Center= -4.0D-01, 4.2D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.446655 1 C s 72 -19.716226 3 C s 44 16.733434 2 C px 68 10.120554 3 C s 109 -8.126764 4 Cl s 15 6.822682 1 C px 10 -6.438817 1 C s 75 -5.507580 3 C pz 39 -5.468034 2 C s 40 -4.779372 2 C px Vector 75 Occ=0.000000D+00 E= 7.386322D-01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.278122 2 C s 72 -19.449806 3 C s 39 -17.406191 2 C s 68 12.940671 3 C s 14 -5.442668 1 C s 75 -4.611167 3 C pz 71 4.503186 3 C pz 46 -4.431207 2 C pz 10 4.402724 1 C s 42 4.364933 2 C pz Vector 76 Occ=0.000000D+00 E= 7.770980D-01 MO Center= -4.1D-01, 2.9D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.509436 3 C s 43 -10.706477 2 C s 39 8.794970 2 C s 44 -6.926823 2 C px 10 -6.058690 1 C s 68 -4.451079 3 C s 69 3.460848 3 C px 109 2.933858 4 Cl s 14 -2.526982 1 C s 75 2.324082 3 C pz Vector 77 Occ=0.000000D+00 E= 8.130904D-01 MO Center= -2.1D-01, -1.3D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.897804 1 C s 72 -15.938474 3 C s 44 10.994152 2 C px 10 -7.002488 1 C s 68 4.788785 3 C s 15 4.555209 1 C px 46 -3.922666 2 C pz 40 -3.874573 2 C px 75 -3.570530 3 C pz 42 3.409201 2 C pz Vector 78 Occ=0.000000D+00 E= 8.519919D-01 MO Center= -1.5D+00, 2.0D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.752522 2 C py 154 0.709371 7 H pz 143 0.633009 6 H py 42 0.547178 2 C pz 45 -0.464448 2 C py 83 0.445472 3 C dxy 133 -0.411972 5 H py 70 -0.379102 3 C py 144 -0.347702 6 H pz 46 -0.337716 2 C pz Vector 79 Occ=0.000000D+00 E= 8.993543D-01 MO Center= 4.5D-01, 7.1D-01, -9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.805082 1 C s 40 -5.228870 2 C px 68 4.671602 3 C s 72 -4.505045 3 C s 69 3.523956 3 C px 93 -3.064364 4 Cl s 44 2.885396 2 C px 71 2.836985 3 C pz 166 -2.205142 9 H s 70 -2.062836 3 C py Vector 80 Occ=0.000000D+00 E= 9.138772D-01 MO Center= -4.4D-01, 3.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.554972 4 Cl py 25 0.547872 1 C dxy 83 -0.548171 3 C dxy 133 -0.526647 5 H py 41 -0.520169 2 C py 136 0.519409 6 H s 146 -0.519411 7 H s 137 -0.515858 6 H s 147 0.515870 7 H s 173 0.417322 9 H py Vector 81 Occ=0.000000D+00 E= 9.361455D-01 MO Center= 1.5D-01, 5.4D-01, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.723060 3 C s 10 10.552370 1 C s 43 -8.625970 2 C s 40 8.014506 2 C px 46 5.033290 2 C pz 44 -4.785528 2 C px 68 -4.422029 3 C s 45 -3.659808 2 C py 11 3.522220 1 C px 14 -3.345958 1 C s Vector 82 Occ=0.000000D+00 E= 9.416296D-01 MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.716331 2 C py 70 -1.293745 3 C py 42 1.247931 2 C pz 71 -0.940731 3 C pz 12 -0.792566 1 C py 13 -0.576290 1 C pz 173 0.530390 9 H py 45 -0.502122 2 C py 85 0.459879 3 C dyy 87 -0.459879 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.548673D-01 MO Center= 1.8D-01, -9.5D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.957493 4 Cl s 10 -8.348041 1 C s 14 -6.159368 1 C s 42 -5.945228 2 C pz 40 -4.912265 2 C px 68 -4.676046 3 C s 43 4.521297 2 C s 41 4.322905 2 C py 92 -4.017118 4 Cl s 69 3.718716 3 C px Vector 84 Occ=0.000000D+00 E= 1.010982D+00 MO Center= 1.2D-01, 8.8D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.927308 8 H py 70 0.914193 3 C py 136 -0.818057 6 H s 146 0.818057 7 H s 12 0.776930 1 C py 164 -0.674265 8 H pz 71 0.664723 3 C pz 173 -0.618498 9 H py 13 0.564923 1 C pz 27 -0.543602 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.027752D+00 MO Center= -2.5D-01, 5.7D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.435000 3 C s 39 -8.313583 2 C s 68 4.804032 3 C s 42 3.530450 2 C pz 43 -3.288156 2 C s 46 3.077641 2 C pz 10 2.651676 1 C s 41 -2.567071 2 C py 109 -2.486651 4 Cl s 69 -2.331607 3 C px Vector 86 Occ=0.000000D+00 E= 1.094196D+00 MO Center= -9.0D-01, 4.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.791282 1 C s 72 -6.840584 3 C s 39 -6.546083 2 C s 14 5.721648 1 C s 44 3.493324 2 C px 43 3.089595 2 C s 40 3.013632 2 C px 126 2.282555 5 H s 35 2.093843 2 C s 6 -2.053688 1 C s Vector 87 Occ=0.000000D+00 E= 1.108083D+00 MO Center= -8.9D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.247233 1 C py 136 -1.942586 6 H s 146 1.942597 7 H s 13 1.633987 1 C pz 16 -1.211637 1 C py 41 -1.092675 2 C py 83 -1.008574 3 C dxy 138 1.004384 6 H s 148 -1.004389 7 H s 17 -0.880986 1 C pz Vector 88 Occ=0.000000D+00 E= 1.118483D+00 MO Center= -9.4D-01, 4.0D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.206254 3 C s 43 -11.699571 2 C s 39 5.635203 2 C s 46 5.484248 2 C pz 44 -4.347561 2 C px 45 -3.987716 2 C py 68 3.500100 3 C s 10 -3.236180 1 C s 42 -3.004139 2 C pz 13 2.932697 1 C pz Vector 89 Occ=0.000000D+00 E= 1.164098D+00 MO Center= -8.2D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.236655 1 C py 13 1.626331 1 C pz 25 1.220531 1 C dxy 83 1.156824 3 C dxy 137 -0.942812 6 H s 147 0.942810 7 H s 26 0.887491 1 C dxz 41 -0.862698 2 C py 84 0.841152 3 C dxz 54 0.817894 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.180746D+00 MO Center= -6.3D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.283730 1 C s 43 -12.842496 2 C s 10 7.622502 1 C s 44 7.324738 2 C px 109 -3.877117 4 Cl s 72 3.536309 3 C s 11 2.805244 1 C px 15 2.741305 1 C px 39 -2.408931 2 C s 35 -2.381421 2 C s Vector 91 Occ=0.000000D+00 E= 1.223210D+00 MO Center= -7.7D-01, 4.1D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.677600 3 C s 39 -4.713585 2 C s 109 -4.097740 4 Cl s 72 3.689769 3 C s 46 3.570443 2 C pz 64 -3.242660 3 C s 43 -2.748934 2 C s 82 -2.669994 3 C dxx 45 -2.596153 2 C py 14 2.502457 1 C s Vector 92 Occ=0.000000D+00 E= 1.239479D+00 MO Center= -7.4D-01, 3.9D-01, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.522603 1 C py 54 1.320947 2 C dxy 13 1.107111 1 C pz 25 -1.005087 1 C dxy 55 0.960484 2 C dxz 85 0.964161 3 C dyy 87 -0.964159 3 C dzz 136 -0.853095 6 H s 146 0.853111 7 H s 56 0.745342 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.257328D+00 MO Center= -1.4D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.681233 1 C s 43 -6.253887 2 C s 93 -4.605159 4 Cl s 44 2.746416 2 C px 42 2.518787 2 C pz 39 2.491763 2 C s 11 2.400917 1 C px 72 2.304182 3 C s 35 -2.240264 2 C s 40 -1.971365 2 C px Vector 94 Occ=0.000000D+00 E= 1.273586D+00 MO Center= -3.9D-01, 4.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.673058 3 C s 69 -4.340752 3 C px 39 -3.680307 2 C s 64 -3.490481 3 C s 10 -3.398091 1 C s 42 3.320340 2 C pz 93 -2.855812 4 Cl s 44 2.472099 2 C px 85 -2.454038 3 C dyy 41 -2.414295 2 C py Vector 95 Occ=0.000000D+00 E= 1.314348D+00 MO Center= -1.7D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.816392 3 C s 43 -11.135429 2 C s 10 10.164652 1 C s 40 7.305365 2 C px 14 6.291973 1 C s 68 -6.079866 3 C s 109 -5.759318 4 Cl s 46 5.716472 2 C pz 73 -5.091811 3 C px 11 4.215202 1 C px Vector 96 Occ=0.000000D+00 E= 1.365401D+00 MO Center= -5.1D-01, 3.1D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -1.719773 3 C dxy 12 1.621742 1 C py 137 -1.370257 6 H s 147 1.370249 7 H s 84 -1.250481 3 C dxz 13 1.179204 1 C pz 54 1.019739 2 C dxy 56 -0.911908 2 C dyy 58 0.911934 2 C dzz 144 0.871564 6 H pz Vector 97 Occ=0.000000D+00 E= 1.393603D+00 MO Center= -6.5D-01, 3.7D-01, -5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.876814 2 C s 43 -17.686054 2 C s 72 13.121514 3 C s 68 -5.952909 3 C s 35 -3.728891 2 C s 56 -3.467696 2 C dyy 58 -3.178367 2 C dzz 46 2.731338 2 C pz 11 -2.669757 1 C px 24 -2.614723 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.425094D+00 MO Center= -7.7D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.832359 3 C s 43 -7.168577 2 C s 44 -6.039225 2 C px 14 -5.287605 1 C s 39 4.432560 2 C s 109 3.528712 4 Cl s 42 -3.299032 2 C pz 126 -3.143851 5 H s 69 2.883873 3 C px 75 2.809543 3 C pz Vector 99 Occ=0.000000D+00 E= 1.443426D+00 MO Center= -3.7D-01, 7.8D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.094777 2 C s 39 -12.138908 2 C s 14 -9.602854 1 C s 68 7.871385 3 C s 72 -7.689469 3 C s 44 -3.898416 2 C px 71 3.797845 3 C pz 157 3.451543 8 H s 73 3.350621 3 C px 40 -2.889531 2 C px Vector 100 Occ=0.000000D+00 E= 1.446680D+00 MO Center= -1.4D+00, 3.4D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.875191 6 H s 146 -2.875130 7 H s 27 2.155775 1 C dyy 29 -2.155762 1 C dzz 12 -2.053579 1 C py 13 -1.493251 1 C pz 28 -1.397394 1 C dyz 138 -1.402980 6 H s 148 1.402941 7 H s 8 -1.210273 1 C py Vector 101 Occ=0.000000D+00 E= 1.468531D+00 MO Center= -4.5D-01, 6.9D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.930692 1 C s 14 11.197680 1 C s 44 8.115112 2 C px 6 -5.854255 1 C s 68 5.028971 3 C s 27 -4.645908 1 C dyy 43 -4.604327 2 C s 24 -4.441908 1 C dxx 29 -4.440609 1 C dzz 109 -4.379701 4 Cl s Vector 102 Occ=0.000000D+00 E= 1.484019D+00 MO Center= -5.8D-02, 8.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.284808 1 C s 68 -6.674328 3 C s 44 6.461179 2 C px 109 -3.903805 4 Cl s 43 -3.828663 2 C s 73 -3.528167 3 C px 158 -3.535909 8 H s 87 2.921234 3 C dzz 126 -2.851996 5 H s 167 2.763329 9 H s Vector 103 Occ=0.000000D+00 E= 1.507454D+00 MO Center= -1.1D+00, 2.0D-01, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.586962 1 C dxy 26 2.608194 1 C dxz 136 2.458087 6 H s 146 -2.458107 7 H s 54 2.116139 2 C dxy 153 -1.698210 7 H py 144 -1.671520 6 H pz 12 -1.617404 1 C py 55 1.538721 2 C dxz 137 1.506777 6 H s Vector 104 Occ=0.000000D+00 E= 1.513009D+00 MO Center= 1.6D-01, 9.7D-01, -1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.188117 3 C s 39 -9.789767 2 C s 14 5.887639 1 C s 72 -5.559806 3 C s 44 3.788882 2 C px 10 3.506383 1 C s 157 -2.432614 8 H s 86 -2.155306 3 C dyz 75 -2.032696 3 C pz 156 -2.016710 8 H s Vector 105 Occ=0.000000D+00 E= 1.568924D+00 MO Center= -4.4D-01, 5.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.570042 3 C s 10 6.699650 1 C s 44 -5.851888 2 C px 43 -3.935612 2 C s 14 -3.850208 1 C s 166 -3.605450 9 H s 69 2.692408 3 C px 156 2.673231 8 H s 167 -2.611350 9 H s 82 2.377174 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.606080D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.544638 1 C s 6 5.325520 1 C s 43 -4.819624 2 C s 136 -3.505511 6 H s 146 -3.505500 7 H s 27 3.247183 1 C dyy 29 3.191131 1 C dzz 137 -3.049536 6 H s 147 -3.049530 7 H s 39 2.999832 2 C s Vector 107 Occ=0.000000D+00 E= 1.698355D+00 MO Center= -6.2D-01, 9.1D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.357636 1 C s 10 -6.531945 1 C s 44 5.088897 2 C px 43 -4.897318 2 C s 6 3.976113 1 C s 39 3.910269 2 C s 126 -3.829098 5 H s 93 3.405436 4 Cl s 109 -3.319351 4 Cl s 55 3.294781 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.815773D+00 MO Center= 6.9D-01, -4.1D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.238199 4 Cl s 109 -12.497730 4 Cl s 14 12.292607 1 C s 44 6.503992 2 C px 43 -6.191471 2 C s 46 5.536261 2 C pz 72 5.243846 3 C s 119 -4.740702 4 Cl dxx 124 -4.618539 4 Cl dzz 122 -4.517849 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.853791D+00 MO Center= -2.1D-01, 2.3D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.301429 4 Cl s 82 5.149354 3 C dxx 166 -4.994621 9 H s 55 -4.312399 2 C dxz 10 -3.914523 1 C s 54 3.135645 2 C dxy 57 2.893000 2 C dyz 26 -2.250873 1 C dxz 58 -2.142796 2 C dzz 86 1.991563 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.984380D+00 MO Center= 2.3D-01, 2.5D-01, -3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.484854 3 C s 93 -6.393220 4 Cl s 156 -6.193057 8 H s 43 -5.690174 2 C s 53 -5.506040 2 C dxx 6 4.946558 1 C s 82 4.913172 3 C dxx 109 4.863012 4 Cl s 87 4.086243 3 C dzz 166 -4.050364 9 H s Vector 111 Occ=0.000000D+00 E= 2.312798D+00 MO Center= 5.6D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.707229 4 Cl py 101 1.560535 4 Cl py 105 -1.241366 4 Cl pz 102 1.134701 4 Cl pz 107 1.013171 4 Cl py 108 0.736701 4 Cl pz 95 -0.609754 4 Cl py 111 -0.526601 4 Cl py 136 0.521342 6 H s 146 -0.521341 7 H s Vector 112 Occ=0.000000D+00 E= 2.402474D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.381976 4 Cl dxy 115 1.004867 4 Cl dxz 120 -0.895684 4 Cl dxy 121 -0.651273 4 Cl dxz 116 0.378381 4 Cl dyy 118 -0.378381 4 Cl dzz 25 0.317168 1 C dxy 54 0.276883 2 C dxy 122 -0.255354 4 Cl dyy 124 0.255353 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.414009D+00 MO Center= 6.2D-01, -6.4D-01, 8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.214584 3 C s 14 -7.926669 1 C s 44 -5.668706 2 C px 43 -4.269634 2 C s 46 3.538795 2 C pz 45 -2.573139 2 C py 75 2.294534 3 C pz 15 -2.238757 1 C px 103 -2.077082 4 Cl px 10 1.763151 1 C s Vector 114 Occ=0.000000D+00 E= 2.445685D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.210734 2 C s 72 -4.202004 3 C s 10 -3.187178 1 C s 39 3.029310 2 C s 14 -2.405404 1 C s 68 -1.678971 3 C s 46 -1.508429 2 C pz 6 1.314934 1 C s 109 1.231707 4 Cl s 45 1.096815 2 C py Vector 115 Occ=0.000000D+00 E= 2.510752D+00 MO Center= 6.2D-02, -2.7D-01, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.851850 4 Cl s 72 3.703783 3 C s 14 2.966821 1 C s 46 2.331567 2 C pz 68 2.328971 3 C s 10 -2.104994 1 C s 40 -2.082886 2 C px 43 -2.057337 2 C s 126 -1.913528 5 H s 45 -1.695336 2 C py Vector 116 Occ=0.000000D+00 E= 2.532231D+00 MO Center= 6.0D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.823123 4 Cl dyy 118 -0.823122 4 Cl dzz 122 -0.721417 4 Cl dyy 124 0.721415 4 Cl dzz 114 -0.667640 4 Cl dxy 120 0.584188 4 Cl dxy 117 -0.533514 4 Cl dyz 136 0.521391 6 H s 146 -0.521393 7 H s 115 -0.485460 4 Cl dxz Vector 117 Occ=0.000000D+00 E= 2.590895D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.105331 2 C s 14 2.826118 1 C s 44 2.788824 2 C px 93 -2.759944 4 Cl s 68 -2.496714 3 C s 72 -2.037345 3 C s 82 1.980355 3 C dxx 166 -1.809306 9 H s 119 1.496634 4 Cl dxx 58 -1.417864 2 C dzz Vector 118 Occ=0.000000D+00 E= 2.603225D+00 MO Center= -1.1D+00, 2.3D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.158350 6 H s 146 -2.158339 7 H s 12 -1.222172 1 C py 138 -0.921982 6 H s 148 0.921981 7 H s 135 -0.910936 6 H s 145 0.910934 7 H s 13 -0.888672 1 C pz 16 0.892964 1 C py 153 -0.693862 7 H py Vector 119 Occ=0.000000D+00 E= 2.750669D+00 MO Center= -1.7D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.072102 4 Cl s 126 -3.132091 5 H s 14 -3.112391 1 C s 43 3.083364 2 C s 39 -1.854966 2 C s 6 1.678650 1 C s 121 1.517581 4 Cl dxz 57 1.286798 2 C dyz 92 -1.220727 4 Cl s 42 -1.195366 2 C pz Vector 120 Occ=0.000000D+00 E= 2.808327D+00 MO Center= -3.6D-01, 2.8D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806566 6 H s 146 -1.806566 7 H s 12 -1.066707 1 C py 37 -1.009770 2 C py 25 0.795321 1 C dxy 33 0.795178 2 C py 41 0.797633 2 C py 13 -0.775624 1 C pz 38 -0.734227 2 C pz 45 -0.662790 2 C py Vector 121 Occ=0.000000D+00 E= 2.842128D+00 MO Center= -2.6D-01, 8.0D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.032966 3 C s 14 -4.805734 1 C s 156 4.562024 8 H s 43 -3.494277 2 C s 82 -2.971241 3 C dxx 44 -2.951954 2 C px 64 -2.853525 3 C s 10 2.653261 1 C s 46 2.557895 2 C pz 166 2.462856 9 H s Vector 122 Occ=0.000000D+00 E= 2.870614D+00 MO Center= 4.2D-02, 5.1D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.471268 3 C s 14 6.355226 1 C s 44 3.986918 2 C px 166 -3.058682 9 H s 156 -2.612694 8 H s 109 -2.546009 4 Cl s 68 2.437159 3 C s 43 2.372813 2 C s 39 -2.071672 2 C s 136 2.066962 6 H s Vector 123 Occ=0.000000D+00 E= 2.910602D+00 MO Center= 3.4D-01, 7.3D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.091722 3 C py 37 -0.903239 2 C py 62 -0.791308 3 C py 67 0.793817 3 C pz 38 -0.656765 2 C pz 33 0.583850 2 C py 63 -0.575378 3 C pz 83 -0.471318 3 C dxy 34 0.424530 2 C pz 85 -0.367901 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.963180D+00 MO Center= 2.5D-01, 6.2D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.715258 9 H s 40 3.649390 2 C px 69 -3.491692 3 C px 93 -3.469836 4 Cl s 10 2.998823 1 C s 156 -2.396327 8 H s 42 1.824318 2 C pz 39 -1.648259 2 C s 71 -1.490750 3 C pz 43 1.436361 2 C s Vector 125 Occ=0.000000D+00 E= 3.025836D+00 MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.294646 1 C s 43 -3.801379 2 C s 136 3.651018 6 H s 146 3.651019 7 H s 6 -3.473313 1 C s 126 3.376278 5 H s 166 3.307705 9 H s 64 -3.233276 3 C s 156 2.405445 8 H s 93 2.341966 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141152D+00 MO Center= -2.9D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.806605 1 C s 40 2.568270 2 C px 93 -2.387119 4 Cl s 14 1.801555 1 C s 68 -1.760172 3 C s 72 -1.689355 3 C s 71 -1.430240 3 C pz 136 -1.435375 6 H s 146 -1.435266 7 H s 11 1.353509 1 C px Vector 127 Occ=0.000000D+00 E= 3.145774D+00 MO Center= -5.9D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.852620 6 H s 146 -1.852701 7 H s 12 -1.207667 1 C py 25 0.972315 1 C dxy 13 -0.878107 1 C pz 77 0.765166 3 C dxy 8 -0.723431 1 C py 26 0.706991 1 C dxz 19 -0.560643 1 C dxy 78 0.556338 3 C dxz Vector 128 Occ=0.000000D+00 E= 3.173399D+00 MO Center= -7.3D-01, 3.6D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.303103 2 C s 72 -3.557075 3 C s 39 -2.558006 2 C s 64 2.453079 3 C s 14 -2.151266 1 C s 68 -1.777862 3 C s 46 -1.605242 2 C pz 87 1.593115 3 C dzz 85 1.425379 3 C dyy 93 1.416953 4 Cl s Vector 129 Occ=0.000000D+00 E= 3.178650D+00 MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.839595 6 H s 146 -0.839641 7 H s 48 -0.584984 2 C dxy 79 0.559538 3 C dyy 81 -0.559540 3 C dzz 37 0.498598 2 C py 49 -0.425366 2 C dxz 38 0.362547 2 C pz 80 -0.362682 3 C dyz 135 -0.357839 6 H s Vector 130 Occ=0.000000D+00 E= 3.230022D+00 MO Center= -4.9D-01, 4.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.925337 3 C dxy 25 0.920160 1 C dxy 19 -0.749973 1 C dxy 78 -0.672831 3 C dxz 26 0.669071 1 C dxz 136 0.631288 6 H s 146 -0.631265 7 H s 20 -0.545326 1 C dxz 83 0.510469 3 C dxy 27 0.417628 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.260380D+00 MO Center= -3.8D-01, 5.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.188305 2 C s 68 -3.893943 3 C s 14 -3.615446 1 C s 72 -2.778529 3 C s 126 -2.386713 5 H s 82 2.017468 3 C dxx 64 1.844493 3 C s 57 1.412188 2 C dyz 6 1.375007 1 C s 46 -1.342052 2 C pz Vector 132 Occ=0.000000D+00 E= 3.277656D+00 MO Center= -4.5D-01, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.869825 1 C s 68 2.829053 3 C s 43 -2.555168 2 C s 10 2.538667 1 C s 93 -2.207703 4 Cl s 44 2.162159 2 C px 42 2.042000 2 C pz 40 1.952628 2 C px 69 -1.847536 3 C px 39 -1.754599 2 C s Vector 133 Occ=0.000000D+00 E= 3.405574D+00 MO Center= -7.4D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.415837 1 C s 72 6.826615 3 C s 43 -5.854210 2 C s 40 5.427347 2 C px 109 -3.114511 4 Cl s 14 3.060183 1 C s 46 3.032225 2 C pz 11 3.001557 1 C px 68 -2.574931 3 C s 45 -2.204802 2 C py Vector 134 Occ=0.000000D+00 E= 3.466458D+00 MO Center= -8.7D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.054002 1 C dxy 8 1.015915 1 C py 26 -0.766391 1 C dxz 9 0.738699 1 C pz 48 -0.662027 2 C dxy 19 0.601495 1 C dxy 144 0.600662 6 H pz 136 -0.594626 6 H s 146 0.594624 7 H s 153 0.595059 7 H py Vector 135 Occ=0.000000D+00 E= 3.504451D+00 MO Center= -2.1D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.647385 3 C s 44 -3.205986 2 C px 14 -2.912447 1 C s 68 -2.831090 3 C s 166 -2.531154 9 H s 69 2.087746 3 C px 64 1.951503 3 C s 65 1.886811 3 C px 6 -1.817686 1 C s 136 1.730912 6 H s Vector 136 Occ=0.000000D+00 E= 3.508051D+00 MO Center= -8.8D-01, 4.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.709305 3 C s 10 4.624825 1 C s 43 -3.866550 2 C s 68 -3.074989 3 C s 40 2.798829 2 C px 6 -2.700766 1 C s 11 2.647078 1 C px 42 -1.926288 2 C pz 29 -1.906919 1 C dzz 46 1.886055 2 C pz Vector 137 Occ=0.000000D+00 E= 3.564399D+00 MO Center= -7.3D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.609704 2 C dxy 12 1.503237 1 C py 25 1.204276 1 C dxy 55 1.170446 2 C dxz 13 1.093035 1 C pz 136 -1.092392 6 H s 146 1.092398 7 H s 48 -0.907710 2 C dxy 26 0.875662 1 C dxz 19 -0.756553 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.573222D+00 MO Center= -8.7D-01, 3.6D-01, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.324600 1 C s 72 -3.236712 3 C s 156 -3.146453 8 H s 126 3.129437 5 H s 64 2.804783 3 C s 44 2.518625 2 C px 9 2.032961 1 C pz 43 1.989861 2 C s 109 -1.980643 4 Cl s 10 1.969192 1 C s Vector 139 Occ=0.000000D+00 E= 3.614442D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.922319 2 C s 68 -4.427100 3 C s 43 -4.223171 2 C s 72 3.015798 3 C s 42 -2.975876 2 C pz 53 2.607298 2 C dxx 6 -2.506504 1 C s 10 -2.399325 1 C s 24 -2.190345 1 C dxx 69 2.181789 3 C px Vector 140 Occ=0.000000D+00 E= 3.621591D+00 MO Center= -1.4D+00, 2.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.173650 6 H s 146 -3.173593 7 H s 8 -2.577150 1 C py 9 -1.873918 1 C pz 12 -1.881839 1 C py 13 -1.368326 1 C pz 153 -1.346360 7 H py 27 1.319974 1 C dyy 29 -1.320009 1 C dzz 144 -1.297324 6 H pz Vector 141 Occ=0.000000D+00 E= 3.672687D+00 MO Center= -4.4D-01, 5.2D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.784461 8 H s 64 4.544735 3 C s 43 3.301524 2 C s 72 -3.178934 3 C s 166 -3.000032 9 H s 82 2.734071 3 C dxx 87 2.550618 3 C dzz 86 -2.341182 3 C dyz 126 -2.136429 5 H s 53 -2.091175 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.689596D+00 MO Center= 2.4D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.980329 2 C dxy 48 -0.759628 2 C dxy 56 0.741394 2 C dyy 58 -0.741395 2 C dzz 55 0.712818 2 C dxz 70 -0.669085 3 C py 50 -0.629192 2 C dyy 52 0.629192 2 C dzz 49 -0.552342 2 C dxz 25 0.538848 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.790010D+00 MO Center= -2.5D-01, 4.6D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.051889 2 C s 14 3.005853 1 C s 84 -2.654375 3 C dxz 156 2.568546 8 H s 72 1.975425 3 C s 83 1.930056 3 C dxy 67 1.715686 3 C pz 55 1.546068 2 C dxz 6 -1.524919 1 C s 26 1.485593 1 C dxz Vector 144 Occ=0.000000D+00 E= 3.812511D+00 MO Center= -1.9D+00, 2.1D-01, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.719288 7 H pz 140 0.664974 6 H py 130 -0.588160 5 H py 154 -0.529675 7 H pz 143 -0.493605 6 H py 133 0.450342 5 H py 131 -0.427666 5 H pz 134 0.327455 5 H pz 141 -0.281248 6 H pz 41 0.196781 2 C py Vector 145 Occ=0.000000D+00 E= 3.821364D+00 MO Center= -5.1D-01, 5.0D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.755391 1 C s 44 4.904004 2 C px 72 -3.417131 3 C s 28 -2.242821 1 C dyz 68 2.048697 3 C s 6 -2.027881 1 C s 40 -1.970480 2 C px 75 -1.854266 3 C pz 158 -1.784668 8 H s 53 1.736783 2 C dxx Vector 146 Occ=0.000000D+00 E= 3.888334D+00 MO Center= -7.4D-03, 7.2D-01, -9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.033723 2 C s 166 -3.808558 9 H s 72 -3.550259 3 C s 82 3.195515 3 C dxx 65 2.304518 3 C px 39 -1.811978 2 C s 55 -1.784200 2 C dxz 14 -1.755624 1 C s 40 1.594349 2 C px 172 1.403786 9 H px Vector 147 Occ=0.000000D+00 E= 3.954084D+00 MO Center= -1.3D+00, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.682695 1 C dxy 139 0.629147 6 H px 149 -0.629147 7 H px 8 -0.554769 1 C py 160 0.522548 8 H py 26 0.496406 1 C dxz 19 -0.473370 1 C dxy 136 0.461242 6 H s 146 -0.461248 7 H s 142 -0.433225 6 H px Vector 148 Occ=0.000000D+00 E= 3.976151D+00 MO Center= 7.5D-01, 8.8D-01, -1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.776220 9 H py 173 -0.619479 9 H py 171 0.564409 9 H pz 160 0.466150 8 H py 174 -0.450439 9 H pz 77 -0.401820 3 C dxy 83 0.392639 3 C dxy 163 -0.384364 8 H py 70 0.374267 3 C py 161 0.338948 8 H pz Vector 149 Occ=0.000000D+00 E= 4.009541D+00 MO Center= 2.2D-01, 9.3D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.706184 3 C dxy 83 -0.697214 3 C dxy 160 0.604891 8 H py 163 -0.549628 8 H py 78 0.513482 3 C dxz 84 -0.506961 3 C dxz 170 -0.509060 9 H py 173 0.474808 9 H py 161 0.439830 8 H pz 164 -0.399645 8 H pz Vector 150 Occ=0.000000D+00 E= 4.017134D+00 MO Center= -2.0D-01, 6.7D-01, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.554772 3 C s 14 -2.690393 1 C s 39 1.860472 2 C s 46 1.774968 2 C pz 44 -1.367049 2 C px 45 -1.290620 2 C py 109 -1.133942 4 Cl s 43 -1.094407 2 C s 53 -1.013443 2 C dxx 68 -0.950275 3 C s Vector 151 Occ=0.000000D+00 E= 4.052851D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.673391 1 C s 39 -3.135601 2 C s 68 2.341664 3 C s 156 -1.494778 8 H s 40 -1.385182 2 C px 126 -1.391362 5 H s 11 -1.342017 1 C px 7 -1.221518 1 C px 72 -1.152501 3 C s 137 -1.154996 6 H s Vector 152 Occ=0.000000D+00 E= 4.114403D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772029 1 C py 130 0.771773 5 H py 133 -0.765090 5 H py 13 0.561364 1 C pz 131 0.561176 5 H pz 134 -0.556318 5 H pz 8 -0.515734 1 C py 27 0.499454 1 C dyy 29 -0.499451 1 C dzz 19 0.486448 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.146095D+00 MO Center= -1.6D+00, 9.7D-02, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.876795 3 C s 39 1.757027 2 C s 14 -1.154935 1 C s 28 -1.153489 1 C dyz 55 -1.073637 2 C dxz 82 1.076076 3 C dxx 71 -1.034895 3 C pz 42 -0.973969 2 C pz 13 0.920599 1 C pz 40 0.838601 2 C px Vector 154 Occ=0.000000D+00 E= 4.159794D+00 MO Center= -1.8D-01, 6.9D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.811501 2 C s 68 -2.994431 3 C s 55 2.107004 2 C dxz 54 -1.532051 2 C dxy 166 1.464235 9 H s 82 -1.414729 3 C dxx 14 1.283173 1 C s 72 -1.269666 3 C s 69 1.230030 3 C px 57 -1.171841 2 C dyz Vector 155 Occ=0.000000D+00 E= 4.182802D+00 MO Center= -6.6D-01, 6.6D-01, -9.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.433288 3 C s 64 -2.746014 3 C s 39 -2.694363 2 C s 82 -2.699947 3 C dxx 166 2.132782 9 H s 57 -2.095491 2 C dyz 14 -1.678376 1 C s 43 1.539935 2 C s 58 1.532024 2 C dzz 126 1.387121 5 H s Vector 156 Occ=0.000000D+00 E= 4.264082D+00 MO Center= -1.3D+00, 2.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.472495 2 C s 10 3.281518 1 C s 93 -2.462303 4 Cl s 68 2.089580 3 C s 166 -2.013208 9 H s 82 1.710616 3 C dxx 11 1.557161 1 C px 42 1.473706 2 C pz 57 1.438298 2 C dyz 72 1.402854 3 C s Vector 157 Occ=0.000000D+00 E= 4.478923D+00 MO Center= -2.7D-01, 5.4D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.693327 2 C s 72 4.506464 3 C s 14 4.461368 1 C s 109 -3.459450 4 Cl s 68 -3.424776 3 C s 39 3.180359 2 C s 93 2.548531 4 Cl s 46 2.471006 2 C pz 156 2.057130 8 H s 10 1.793478 1 C s Vector 158 Occ=0.000000D+00 E= 4.593815D+00 MO Center= 6.1D-01, -3.3D-01, 4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.084933 4 Cl s 92 6.287422 4 Cl s 14 6.072537 1 C s 109 -5.747725 4 Cl s 119 -3.976320 4 Cl dxx 122 -3.866682 4 Cl dyy 124 -3.842261 4 Cl dzz 91 -3.415013 4 Cl s 44 3.011510 2 C px 116 -2.938237 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.771443D+00 MO Center= -5.7D-01, 3.9D-01, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.517248 4 Cl s 109 -2.805727 4 Cl s 14 -2.735775 1 C s 43 2.521343 2 C s 6 -2.492544 1 C s 53 2.492417 2 C dxx 64 -2.308047 3 C s 82 -2.271094 3 C dxx 166 2.277419 9 H s 35 2.219350 2 C s Vector 160 Occ=0.000000D+00 E= 5.067777D+00 MO Center= 5.0D-01, 9.0D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.136296 1 C s 44 3.313167 2 C px 109 -2.300957 4 Cl s 72 -2.212674 3 C s 73 -1.668571 3 C px 167 1.360167 9 H s 65 1.335593 3 C px 93 1.330865 4 Cl s 75 -1.207552 3 C pz 157 -1.112798 8 H s Vector 161 Occ=0.000000D+00 E= 5.070485D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.164832 1 C py 136 -0.872686 6 H s 146 0.872686 7 H s 150 0.859496 7 H py 9 0.846978 1 C pz 141 0.797989 6 H pz 19 -0.738674 1 C dxy 21 -0.598414 1 C dyy 23 0.598413 1 C dzz 20 -0.537110 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.106247D+00 MO Center= -1.1D-02, 7.3D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689155 2 C s 14 -2.886276 1 C s 36 2.027060 2 C px 67 -1.984933 3 C pz 44 -1.963819 2 C px 39 -1.942250 2 C s 35 1.714082 2 C s 72 -1.634047 3 C s 38 -1.526910 2 C pz 84 1.456325 3 C dxz Vector 163 Occ=0.000000D+00 E= 5.210266D+00 MO Center= -1.4D+00, 4.8D-01, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.701757 2 C s 14 -1.852380 1 C s 55 -1.844895 2 C dxz 57 1.543340 2 C dyz 82 1.516082 3 C dxx 126 -1.405403 5 H s 44 -1.355933 2 C px 9 -1.344177 1 C pz 54 1.341467 2 C dxy 39 -1.289197 2 C s Vector 164 Occ=0.000000D+00 E= 8.662434D+00 MO Center= 1.7D-01, 5.5D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.837346 2 C s 39 -5.120743 2 C s 64 -5.089629 3 C s 35 -4.763981 2 C s 72 -3.420453 3 C s 14 -3.327092 1 C s 68 -3.031019 3 C s 47 2.376215 2 C dxx 50 2.364004 2 C dyy 52 2.354383 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.849335D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.430057 1 C s 6 6.472388 1 C s 14 3.601943 1 C s 21 -3.115181 1 C dyy 23 -3.111416 1 C dzz 18 -3.075187 1 C dxx 43 -2.868405 2 C s 29 -2.481626 1 C dzz 27 -2.441357 1 C dyy 24 -2.397708 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.969902D+00 MO Center= 1.5D-01, 5.9D-01, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455876 2 C s 68 -6.147210 3 C s 64 -4.450034 3 C s 35 4.097445 2 C s 43 -3.271374 2 C s 72 3.072208 3 C s 10 -2.683227 1 C s 79 2.291656 3 C dyy 81 2.291888 3 C dzz 76 2.273078 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.440503D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.273637 4 Cl s 92 4.877684 4 Cl s 90 -3.143875 4 Cl s 109 -3.087539 4 Cl s 113 -2.629277 4 Cl dxx 116 -2.632504 4 Cl dyy 118 -2.633044 4 Cl dzz 14 2.283508 1 C s 119 -2.087002 4 Cl dxx 122 -2.072578 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.596986D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789286 4 Cl py 95 2.764684 4 Cl py 99 2.028155 4 Cl pz 96 2.010266 4 Cl pz 101 -1.973074 4 Cl py 102 -1.434668 4 Cl pz 104 1.049728 4 Cl py 105 0.763281 4 Cl pz 107 -0.509259 4 Cl py 108 -0.370294 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.625978D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.994651 3 C s 97 -3.095952 4 Cl px 94 -3.076851 4 Cl px 14 -2.920637 1 C s 43 -2.583935 2 C s 44 -2.378204 2 C px 100 2.240219 4 Cl px 46 1.804146 2 C pz 45 -1.311836 2 C py 103 -1.292721 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.747814D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.592265 4 Cl pz 99 2.578902 4 Cl pz 10 2.390203 1 C s 102 -2.068338 4 Cl pz 43 -1.888737 2 C s 95 -1.884897 4 Cl py 98 -1.875180 4 Cl py 105 1.694122 4 Cl pz 94 1.632696 4 Cl px 97 1.624482 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478327D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.357439 2 C s 64 -5.367669 3 C s 39 -4.832065 2 C s 68 -4.778593 3 C s 14 -4.078434 1 C s 60 3.341721 3 C s 35 -3.186919 2 C s 72 -2.811245 3 C s 31 2.717297 2 C s 6 -2.103305 1 C s Vector 172 Occ=0.000000D+00 E= 3.551412D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.880793 1 C s 6 5.728051 1 C s 2 -4.396995 1 C s 14 3.012331 1 C s 29 -2.731790 1 C dzz 21 -2.694549 1 C dyy 23 -2.686465 1 C dzz 18 -2.647280 1 C dxx 24 -2.652862 1 C dxx 27 -2.642443 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580926D+01 MO Center= 1.3D-01, 5.1D-01, -7.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.645896 2 C s 68 -6.803436 3 C s 43 -5.571413 2 C s 72 4.464865 3 C s 35 4.340867 2 C s 31 -3.605260 2 C s 64 -3.118084 3 C s 60 2.827768 3 C s 53 -2.523202 2 C dxx 56 -2.479197 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213879D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766030 4 Cl s 88 -1.555287 4 Cl s 93 1.188006 4 Cl s 92 1.091588 4 Cl s 91 0.776988 4 Cl s 109 -0.712562 4 Cl s 113 -0.622723 4 Cl dxx 116 -0.623296 4 Cl dyy 118 -0.623395 4 Cl dzz center of mass -------------- x = 0.11241979 y = -0.08313461 z = 0.11433383 moments of inertia (a.u.) ------------------ 314.262508160709 44.819045028919 -61.638752226833 44.819045028919 438.722793937675 144.181183213497 -61.638752226833 144.181183213497 345.270467237505 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.443964 -0.061566 -0.061566 -0.320832 1 0 1 0 0.296732 0.041418 0.041418 0.213897 1 0 0 1 -0.408091 -0.056967 -0.056967 -0.294157 2 2 0 0 -22.059644 -82.774139 -82.774139 143.488633 2 1 1 0 0.096216 10.691291 10.691291 -21.286367 2 1 0 1 -0.132327 -14.703518 -14.703518 29.274708 2 0 2 0 -24.117414 -43.548308 -43.548308 62.979202 2 0 1 1 -0.972632 39.022008 39.022008 -79.016648 2 0 0 2 -23.486993 -68.840774 -68.840774 114.194556 Saving state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 18.6 date: Wed May 14 10:01:22 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 19.0 Time prior to 1st pass: 19.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619919184 -7.27D+02 1.67D-04 9.53D-05 19.3 d= 0,ls=0.0,diis 2 -577.2620040676 -1.21D-05 2.21D-05 5.71D-06 19.5 d= 0,ls=0.0,diis 3 -577.2620038433 2.24D-07 1.99D-05 7.58D-06 19.8 d= 0,ls=0.0,diis 4 -577.2620046880 -8.45D-07 6.09D-06 3.39D-07 20.0 Total DFT energy = -577.262004688006 One electron energy = -1088.747395403457 Coulomb energy = 408.065551113416 Exchange-Corr. energy = -46.067611050214 Nuclear repulsion energy = 149.487450652249 Numeric. integr. density = 39.999996701182 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.058663 0.397655 -0.546887 0.005111 -0.000051 0.000071 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 20.4 date: Wed May 14 10:01:24 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 20.6 Time prior to 1st pass: 20.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619931268 -7.27D+02 1.64D-04 9.44D-05 20.9 d= 0,ls=0.0,diis 2 -577.2620052097 -1.21D-05 2.29D-05 5.56D-06 21.2 d= 0,ls=0.0,diis 3 -577.2620049779 2.32D-07 1.97D-05 7.52D-06 21.4 d= 0,ls=0.0,diis 4 -577.2620058175 -8.40D-07 5.92D-06 3.23D-07 21.6 Total DFT energy = -577.262005817490 One electron energy = -1088.425666448399 Coulomb energy = 407.903328683276 Exchange-Corr. energy = -46.066996392766 Nuclear repulsion energy = 149.327328340398 Numeric. integr. density = 39.999997263416 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.078663 0.397655 -0.546887 -0.004914 0.000048 -0.000066 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 21.9 date: Wed May 14 10:01:26 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 22.1 Time prior to 1st pass: 22.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619903435 -7.27D+02 1.19D-04 8.68D-05 22.4 d= 0,ls=0.0,diis 2 -577.2620023059 -1.20D-05 1.28D-05 1.78D-06 22.6 d= 0,ls=0.0,diis 3 -577.2620025269 -2.21D-07 5.30D-06 3.02D-07 22.8 Total DFT energy = -577.262002526893 One electron energy = -1088.574896474590 Coulomb energy = 407.978710895016 Exchange-Corr. energy = -46.067320081367 Nuclear repulsion energy = 149.401503134049 Numeric. integr. density = 39.999997002278 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.407655 -0.546887 -0.000036 0.005561 -0.000233 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 23.2 date: Wed May 14 10:01:27 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 23.3 Time prior to 1st pass: 23.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619898528 -7.27D+02 1.16D-04 8.72D-05 23.6 d= 0,ls=0.0,diis 2 -577.2620018230 -1.20D-05 1.34D-05 1.81D-06 24.0 d= 0,ls=0.0,diis 3 -577.2620020461 -2.23D-07 5.08D-06 3.09D-07 24.2 Total DFT energy = -577.262002046100 One electron energy = -1088.597107310065 Coulomb energy = 407.989614874684 Exchange-Corr. energy = -46.067277810851 Nuclear repulsion energy = 149.412768200132 Numeric. integr. density = 39.999997080446 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.387655 -0.546887 0.000058 -0.005671 0.000221 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 24.5 date: Wed May 14 10:01:28 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 24.7 Time prior to 1st pass: 24.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619894418 -7.27D+02 1.27D-04 8.69D-05 24.9 d= 0,ls=0.0,diis 2 -577.2620011667 -1.17D-05 1.40D-05 1.78D-06 25.2 d= 0,ls=0.0,diis 3 -577.2620013773 -2.11D-07 6.05D-06 3.40D-07 25.5 Total DFT energy = -577.262001377328 One electron energy = -1088.601305741884 Coulomb energy = 407.991676559703 Exchange-Corr. energy = -46.067270231736 Nuclear repulsion energy = 149.414898036589 Numeric. integr. density = 39.999997096211 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.536887 0.000075 -0.000187 0.005789 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 25.8 date: Wed May 14 10:01:30 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 26.0 Time prior to 1st pass: 26.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619897828 -7.27D+02 1.30D-04 8.67D-05 26.3 d= 0,ls=0.0,diis 2 -577.2620015059 -1.17D-05 1.34D-05 1.76D-06 26.6 d= 0,ls=0.0,diis 3 -577.2620017154 -2.09D-07 6.12D-06 3.35D-07 26.8 Total DFT energy = -577.262001715371 One electron energy = -1088.570759348350 Coulomb energy = 407.976679549948 Exchange-Corr. energy = -46.067328357035 Nuclear repulsion energy = 149.399406440066 Numeric. integr. density = 39.999996989273 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.556887 -0.000056 0.000267 -0.005734 2 C -0.265237 0.494793 -0.680479 0.000000 0.000000 0.000000 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 27.1 date: Wed May 14 10:01:31 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 27.3 Time prior to 1st pass: 27.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619820064 -7.27D+02 3.12D-04 1.31D-04 27.6 d= 0,ls=0.0,diis 2 -577.2619996767 -1.77D-05 6.46D-05 1.00D-05 27.9 d= 0,ls=0.0,diis 3 -577.2619998389 -1.62D-07 2.39D-05 7.94D-06 28.1 d= 0,ls=0.0,diis 4 -577.2620008121 -9.73D-07 5.05D-06 2.64D-07 28.3 Total DFT energy = -577.262000812100 One electron energy = -1088.629214251662 Coulomb energy = 408.005429484361 Exchange-Corr. energy = -46.067922744567 Nuclear repulsion energy = 149.429706699768 Numeric. integr. density = 39.999997152387 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.002266 -0.000070 0.000096 2 C -0.255237 0.494793 -0.680479 0.005926 0.001224 -0.001683 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 28.7 date: Wed May 14 10:01:32 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 28.8 Time prior to 1st pass: 28.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619812831 -7.27D+02 3.16D-04 1.32D-04 29.1 d= 0,ls=0.0,diis 2 -577.2619989943 -1.77D-05 6.76D-05 1.00D-05 29.4 d= 0,ls=0.0,diis 3 -577.2619991553 -1.61D-07 2.35D-05 7.91D-06 29.7 d= 0,ls=0.0,diis 4 -577.2620001209 -9.66D-07 5.21D-06 2.95D-07 29.9 Total DFT energy = -577.262000120908 One electron energy = -1088.543689122103 Coulomb energy = 407.963414250845 Exchange-Corr. energy = -46.066703171837 Nuclear repulsion energy = 149.384977922187 Numeric. integr. density = 39.999996948425 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.002430 0.000062 -0.000086 2 C -0.275237 0.494793 -0.680479 -0.006023 -0.001203 0.001654 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 30.3 date: Wed May 14 10:01:34 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 30.4 Time prior to 1st pass: 30.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619993491 -7.27D+02 2.48D-04 9.49D-05 30.7 d= 0,ls=0.0,diis 2 -577.2620141812 -1.48D-05 3.38D-05 4.07D-06 31.0 d= 0,ls=0.0,diis 3 -577.2620143274 -1.46D-07 1.21D-05 3.27D-06 31.2 d= 0,ls=0.0,diis 4 -577.2620146702 -3.43D-07 4.16D-06 4.22D-07 31.4 Total DFT energy = -577.262014670245 One electron energy = -1088.549948852330 Coulomb energy = 407.967744795713 Exchange-Corr. energy = -46.067931592593 Nuclear repulsion energy = 149.388120978965 Numeric. integr. density = 39.999996685750 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000049 -0.000743 0.000015 2 C -0.265237 0.504793 -0.680479 0.001225 0.003136 -0.002359 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 31.8 date: Wed May 14 10:01:36 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 32.0 Time prior to 1st pass: 32.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619993535 -7.27D+02 2.66D-04 9.48D-05 32.2 d= 0,ls=0.0,diis 2 -577.2620141774 -1.48D-05 2.76D-05 4.06D-06 32.5 d= 0,ls=0.0,diis 3 -577.2620143146 -1.37D-07 1.21D-05 3.34D-06 32.7 d= 0,ls=0.0,diis 4 -577.2620146636 -3.49D-07 4.07D-06 4.38D-07 33.0 Total DFT energy = -577.262014663607 One electron energy = -1088.621970358330 Coulomb energy = 408.000592957004 Exchange-Corr. energy = -46.066667840322 Nuclear repulsion energy = 149.426030578041 Numeric. integr. density = 39.999997405264 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000131 0.000730 -0.000002 2 C -0.265237 0.484793 -0.680479 -0.001220 -0.003134 0.002338 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 33.4 date: Wed May 14 10:01:37 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 33.6 Time prior to 1st pass: 33.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619895264 -7.27D+02 3.37D-04 1.18D-04 33.8 d= 0,ls=0.0,diis 2 -577.2620063117 -1.68D-05 3.79D-05 7.03D-06 34.1 d= 0,ls=0.0,diis 3 -577.2620065050 -1.93D-07 1.53D-05 5.35D-06 34.4 d= 0,ls=0.0,diis 4 -577.2620070606 -5.56D-07 5.08D-06 7.42D-07 34.6 Total DFT energy = -577.262007060627 One electron energy = -1088.635807521743 Coulomb energy = 408.006914280828 Exchange-Corr. energy = -46.066441297479 Nuclear repulsion energy = 149.433327477766 Numeric. integr. density = 39.999997542093 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000165 0.000004 -0.000734 2 C -0.265237 0.494793 -0.670479 -0.001664 -0.002333 0.004646 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 35.0 date: Wed May 14 10:01:39 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 35.2 Time prior to 1st pass: 35.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619894422 -7.27D+02 3.32D-04 1.18D-04 35.4 d= 0,ls=0.0,diis 2 -577.2620062431 -1.68D-05 4.19D-05 7.09D-06 35.8 d= 0,ls=0.0,diis 3 -577.2620064604 -2.17D-07 1.50D-05 5.20D-06 36.1 d= 0,ls=0.0,diis 4 -577.2620070026 -5.42D-07 5.23D-06 7.06D-07 36.2 Total DFT energy = -577.262007002551 One electron energy = -1088.536835124026 Coulomb energy = 407.961812976440 Exchange-Corr. energy = -46.068175988913 Nuclear repulsion energy = 149.381191133949 Numeric. integr. density = 39.999996548707 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000084 -0.000013 0.000750 2 C -0.265237 0.494793 -0.690479 0.001702 0.002364 -0.004670 3 C 1.108947 1.722778 -2.369307 0.000000 0.000000 0.000000 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 36.7 date: Wed May 14 10:01:40 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 36.8 Time prior to 1st pass: 36.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619788235 -7.27D+02 1.94D-04 1.17D-04 37.1 d= 0,ls=0.0,diis 2 -577.2619925029 -1.37D-05 2.74D-05 6.83D-06 37.3 d= 0,ls=0.0,diis 3 -577.2619923942 1.09D-07 2.29D-05 7.36D-06 37.6 d= 0,ls=0.0,diis 4 -577.2619932357 -8.41D-07 7.13D-06 5.11D-07 37.8 Total DFT energy = -577.261993235702 One electron energy = -1088.501429469793 Coulomb energy = 407.940312747432 Exchange-Corr. energy = -46.066307004307 Nuclear repulsion energy = 149.365430490968 Numeric. integr. density = 39.999997084158 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000151 -0.000180 0.000248 2 C -0.265237 0.494793 -0.680479 -0.002517 -0.001275 0.001753 3 C 1.118947 1.722778 -2.369307 0.007433 0.000565 -0.000777 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 38.2 date: Wed May 14 10:01:42 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 38.4 Time prior to 1st pass: 38.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619791942 -7.27D+02 1.96D-04 1.16D-04 38.6 d= 0,ls=0.0,diis 2 -577.2619929014 -1.37D-05 2.67D-05 6.78D-06 38.9 d= 0,ls=0.0,diis 3 -577.2619928137 8.77D-08 2.41D-05 7.16D-06 39.1 d= 0,ls=0.0,diis 4 -577.2619936336 -8.20D-07 6.53D-06 4.87D-07 39.4 Total DFT energy = -577.261993633595 One electron energy = -1088.670948319955 Coulomb energy = 408.028166857745 Exchange-Corr. energy = -46.068306058175 Nuclear repulsion energy = 149.449093886790 Numeric. integr. density = 39.999996979949 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000241 0.000170 -0.000234 2 C -0.265237 0.494793 -0.680479 0.002492 0.001304 -0.001794 3 C 1.098947 1.722778 -2.369307 -0.007320 -0.000574 0.000790 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 39.8 date: Wed May 14 10:01:44 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 40.0 Time prior to 1st pass: 40.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620013134 -7.27D+02 2.11D-04 8.78D-05 40.3 d= 0,ls=0.0,diis 2 -577.2620127665 -1.15D-05 2.91D-05 5.17D-06 40.6 d= 0,ls=0.0,diis 3 -577.2620122932 4.73D-07 2.06D-05 9.16D-06 40.8 d= 0,ls=0.0,diis 4 -577.2620133978 -1.10D-06 4.94D-06 2.39D-07 41.0 d= 0,ls=0.0,diis 5 -577.2620134243 -2.65D-08 1.23D-06 2.00D-08 41.2 Total DFT energy = -577.262013424310 One electron energy = -1088.483959346724 Coulomb energy = 407.931428739509 Exchange-Corr. energy = -46.066420156634 Nuclear repulsion energy = 149.356937339538 Numeric. integr. density = 39.999997439131 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000008 0.000062 0.000037 2 C -0.265237 0.494793 -0.680479 -0.001308 -0.001750 0.001677 3 C 1.108947 1.732778 -2.369307 0.000538 0.003387 -0.003287 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 41.6 date: Wed May 14 10:01:45 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 41.8 Time prior to 1st pass: 41.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620013136 -7.27D+02 2.08D-04 8.80D-05 42.0 d= 0,ls=0.0,diis 2 -577.2620127912 -1.15D-05 2.91D-05 5.13D-06 42.4 d= 0,ls=0.0,diis 3 -577.2620123439 4.47D-07 2.18D-05 8.93D-06 42.6 d= 0,ls=0.0,diis 4 -577.2620134189 -1.08D-06 4.37D-06 2.37D-07 42.8 d= 0,ls=0.0,diis 5 -577.2620134449 -2.60D-08 1.20D-06 1.97D-08 43.0 Total DFT energy = -577.262013444884 One electron energy = -1088.688094619386 Coulomb energy = 408.036913743818 Exchange-Corr. energy = -46.068169532623 Nuclear repulsion energy = 149.457336963307 Numeric. integr. density = 39.999996607047 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000079 -0.000074 -0.000022 2 C -0.265237 0.494793 -0.680479 0.001302 0.001759 -0.001712 3 C 1.108947 1.712778 -2.369307 -0.000593 -0.003382 0.003279 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 43.4 date: Wed May 14 10:01:47 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 43.6 Time prior to 1st pass: 43.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619891468 -7.27D+02 2.70D-04 1.09D-04 43.8 d= 0,ls=0.0,diis 2 -577.2620016731 -1.25D-05 3.74D-05 9.39D-06 44.1 d= 0,ls=0.0,diis 3 -577.2620010417 6.31D-07 2.79D-05 1.43D-05 44.3 d= 0,ls=0.0,diis 4 -577.2620027586 -1.72D-06 5.63D-06 3.93D-07 44.5 d= 0,ls=0.0,diis 5 -577.2620028015 -4.29D-08 1.51D-06 3.18D-08 44.8 Total DFT energy = -577.262002801485 One electron energy = -1088.726652475117 Coulomb energy = 408.056837624356 Exchange-Corr. energy = -46.068505239109 Nuclear repulsion energy = 149.476317288385 Numeric. integr. density = 39.999996427331 Total iterative time = 1.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000092 0.000024 0.000057 2 C -0.265237 0.494793 -0.680479 0.001807 0.001719 -0.002876 3 C 1.108947 1.722778 -2.359307 -0.000828 -0.003281 0.005511 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 45.2 date: Wed May 14 10:01:49 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 45.4 Time prior to 1st pass: 45.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2619891711 -7.27D+02 2.69D-04 1.09D-04 45.6 d= 0,ls=0.0,diis 2 -577.2620016509 -1.25D-05 3.89D-05 9.37D-06 45.9 d= 0,ls=0.0,diis 3 -577.2620009745 6.76D-07 2.66D-05 1.46D-05 46.2 d= 0,ls=0.0,diis 4 -577.2620027370 -1.76D-06 5.56D-06 3.95D-07 46.5 d= 0,ls=0.0,diis 5 -577.2620027802 -4.32D-08 1.54D-06 3.23D-08 46.7 Total DFT energy = -577.262002780212 One electron energy = -1088.445913412354 Coulomb energy = 407.911772869254 Exchange-Corr. energy = -46.066101059195 Nuclear repulsion energy = 149.338238822083 Numeric. integr. density = 39.999997573328 Total iterative time = 1.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000005 -0.000035 -0.000041 2 C -0.265237 0.494793 -0.680479 -0.001784 -0.001671 0.002832 3 C 1.108947 1.722778 -2.379307 0.000728 0.003285 -0.005515 4 Cl 1.239830 -1.239249 1.704318 0.000000 0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 47.1 date: Wed May 14 10:01:51 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 47.3 Time prior to 1st pass: 47.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620224121 -7.27D+02 1.05D-04 1.95D-05 47.5 d= 0,ls=0.0,diis 2 -577.2620260557 -3.64D-06 5.73D-05 2.94D-06 47.8 d= 0,ls=0.0,diis 3 -577.2620259869 6.88D-08 1.88D-05 3.66D-06 48.1 d= 0,ls=0.0,diis 4 -577.2620264265 -4.40D-07 4.01D-06 1.28D-07 48.3 Total DFT energy = -577.262026426519 One electron energy = -1088.414041513852 Coulomb energy = 407.898046234789 Exchange-Corr. energy = -46.066289702833 Nuclear repulsion energy = 149.320258555377 Numeric. integr. density = 39.999996445970 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000117 0.000199 -0.000273 2 C -0.265237 0.494793 -0.680479 -0.000679 0.000249 -0.000343 3 C 1.108947 1.722778 -2.369307 0.000070 0.000005 -0.000007 4 Cl 1.249830 -1.239249 1.704318 0.000766 -0.000444 0.000610 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 48.7 date: Wed May 14 10:01:52 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 48.9 Time prior to 1st pass: 48.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620225854 -7.27D+02 1.05D-04 1.96D-05 49.1 d= 0,ls=0.0,diis 2 -577.2620262446 -3.66D-06 5.64D-05 2.95D-06 49.4 d= 0,ls=0.0,diis 3 -577.2620261796 6.50D-08 1.82D-05 3.63D-06 49.7 d= 0,ls=0.0,diis 4 -577.2620266145 -4.35D-07 3.43D-06 1.31D-07 49.9 Total DFT energy = -577.262026614506 One electron energy = -1088.758296139575 Coulomb energy = 408.070475217284 Exchange-Corr. energy = -46.068316972217 Nuclear repulsion energy = 149.494111280002 Numeric. integr. density = 39.999997585165 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000207 -0.000211 0.000290 2 C -0.265237 0.494793 -0.680479 0.000651 -0.000249 0.000342 3 C 1.108947 1.722778 -2.369307 -0.000073 0.000004 -0.000006 4 Cl 1.229830 -1.239249 1.704318 -0.000761 0.000445 -0.000612 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 50.3 date: Wed May 14 10:01:54 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 50.5 Time prior to 1st pass: 50.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620219526 -7.27D+02 7.22D-05 2.23D-05 50.7 d= 0,ls=0.0,diis 2 -577.2620260987 -4.15D-06 4.29D-05 3.75D-06 51.0 d= 0,ls=0.0,diis 3 -577.2620260358 6.28D-08 1.74D-05 4.41D-06 51.2 d= 0,ls=0.0,diis 4 -577.2620265606 -5.25D-07 3.45D-06 1.34D-07 51.4 Total DFT energy = -577.262026560641 One electron energy = -1088.772154233649 Coulomb energy = 408.077941137780 Exchange-Corr. energy = -46.068516654274 Nuclear repulsion energy = 149.500703189502 Numeric. integr. density = 39.999996790702 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000098 -0.000044 0.000100 2 C -0.265237 0.494793 -0.680479 0.000265 -0.000612 0.000459 3 C 1.108947 1.722778 -2.369307 0.000126 -0.000129 0.000272 4 Cl 1.239830 -1.229249 1.704318 -0.000444 0.000749 -0.000852 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 51.8 date: Wed May 14 10:01:55 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 52.0 Time prior to 1st pass: 52.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620220261 -7.27D+02 7.12D-05 2.21D-05 52.2 d= 0,ls=0.0,diis 2 -577.2620261500 -4.12D-06 4.40D-05 3.74D-06 52.5 d= 0,ls=0.0,diis 3 -577.2620260807 6.93D-08 1.69D-05 4.44D-06 52.8 d= 0,ls=0.0,diis 4 -577.2620266107 -5.30D-07 3.35D-06 1.32D-07 53.0 Total DFT energy = -577.262026610745 One electron energy = -1088.400109894383 Coulomb energy = 407.890543031878 Exchange-Corr. energy = -46.066090797551 Nuclear repulsion energy = 149.313631049311 Numeric. integr. density = 39.999997283461 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000011 0.000034 -0.000085 2 C -0.265237 0.494793 -0.680479 -0.000289 0.000614 -0.000456 3 C 1.108947 1.722778 -2.369307 -0.000128 0.000138 -0.000282 4 Cl 1.239830 -1.249249 1.704318 0.000446 -0.000752 0.000847 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 53.4 date: Wed May 14 10:01:57 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 53.6 Time prior to 1st pass: 53.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620183602 -7.27D+02 8.98D-05 3.01D-05 53.8 d= 0,ls=0.0,diis 2 -577.2620230924 -4.73D-06 5.55D-05 6.49D-06 54.1 d= 0,ls=0.0,diis 3 -577.2620230836 8.73D-09 2.01D-05 6.62D-06 54.4 d= 0,ls=0.0,diis 4 -577.2620238736 -7.90D-07 4.07D-06 1.81D-07 54.6 Total DFT energy = -577.262023873621 One electron energy = -1088.330746185921 Coulomb energy = 407.855678802297 Exchange-Corr. energy = -46.065642866952 Nuclear repulsion energy = 149.278686376955 Numeric. integr. density = 39.999997368883 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000032 0.000087 -0.000092 2 C -0.265237 0.494793 -0.680479 -0.000388 0.000454 -0.000907 3 C 1.108947 1.722778 -2.369307 -0.000175 0.000280 -0.000318 4 Cl 1.239830 -1.239249 1.714318 0.000610 -0.000843 0.001297 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 55.0 date: Wed May 14 10:01:59 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 55.2 Time prior to 1st pass: 55.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620181958 -7.27D+02 9.09D-05 3.04D-05 55.4 d= 0,ls=0.0,diis 2 -577.2620229693 -4.77D-06 5.54D-05 6.57D-06 55.7 d= 0,ls=0.0,diis 3 -577.2620229688 4.94D-10 2.03D-05 6.60D-06 55.9 d= 0,ls=0.0,diis 4 -577.2620237569 -7.88D-07 4.15D-06 1.86D-07 56.2 Total DFT energy = -577.262023756905 One electron energy = -1088.842133677179 Coulomb energy = 408.113117160523 Exchange-Corr. energy = -46.068971580181 Nuclear repulsion energy = 149.535964339931 Numeric. integr. density = 39.999996691471 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000119 -0.000098 0.000107 2 C -0.265237 0.494793 -0.680479 0.000371 -0.000463 0.000915 3 C 1.108947 1.722778 -2.369307 0.000174 -0.000274 0.000307 4 Cl 1.239830 -1.239249 1.694318 -0.000615 0.000856 -0.001307 5 H -3.892373 1.507661 -2.073454 0.000000 0.000000 0.000000 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 56.7 date: Wed May 14 10:02:00 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 56.8 Time prior to 1st pass: 56.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620238647 -7.27D+02 3.67D-05 1.38D-05 57.0 d= 0,ls=0.0,diis 2 -577.2620255057 -1.64D-06 6.81D-06 6.67D-07 57.3 d= 0,ls=0.0,diis 3 -577.2620255320 -2.63D-08 3.30D-06 5.11D-07 57.5 Total DFT energy = -577.262025532032 One electron energy = -1088.614264464928 Coulomb energy = 407.998348498998 Exchange-Corr. energy = -46.068035989881 Nuclear repulsion energy = 149.421926423778 Numeric. integr. density = 39.999997108685 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000847 0.000556 -0.000764 2 C -0.265237 0.494793 -0.680479 -0.000137 0.000183 -0.000252 3 C 1.108947 1.722778 -2.369307 0.000012 0.000004 -0.000006 4 Cl 1.239830 -1.239249 1.704318 -0.000058 0.000014 -0.000019 5 H -3.882373 1.507661 -2.073454 0.000964 -0.000640 0.000880 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 57.9 date: Wed May 14 10:02:02 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 58.1 Time prior to 1st pass: 58.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620235944 -7.27D+02 3.70D-05 1.38D-05 58.4 d= 0,ls=0.0,diis 2 -577.2620252355 -1.64D-06 5.76D-06 6.80D-07 58.7 d= 0,ls=0.0,diis 3 -577.2620252608 -2.53D-08 3.29D-06 5.28D-07 58.9 Total DFT energy = -577.262025260795 One electron energy = -1088.558249744819 Coulomb energy = 407.970278826051 Exchange-Corr. energy = -46.066566568236 Nuclear repulsion energy = 149.392512226209 Numeric. integr. density = 39.999996965016 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000940 -0.000561 0.000771 2 C -0.265237 0.494793 -0.680479 0.000106 -0.000175 0.000241 3 C 1.108947 1.722778 -2.369307 -0.000014 0.000005 -0.000007 4 Cl 1.239830 -1.239249 1.704318 0.000066 -0.000019 0.000027 5 H -3.902373 1.507661 -2.073454 -0.000994 0.000625 -0.000859 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 59.3 date: Wed May 14 10:02:03 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 59.5 Time prior to 1st pass: 59.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620215238 -7.27D+02 2.60D-05 1.82D-05 59.7 d= 0,ls=0.0,diis 2 -577.2620236213 -2.10D-06 9.86D-06 1.11D-06 60.0 d= 0,ls=0.0,diis 3 -577.2620236666 -4.53D-08 4.19D-06 8.01D-07 60.2 Total DFT energy = -577.262023666614 One electron energy = -1088.567168358793 Coulomb energy = 407.974958507663 Exchange-Corr. energy = -46.066398279595 Nuclear repulsion energy = 149.396584464112 Numeric. integr. density = 39.999997195081 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000613 -0.001264 0.001095 2 C -0.265237 0.494793 -0.680479 -0.000003 -0.000010 -0.000018 3 C 1.108947 1.722778 -2.369307 -0.000005 0.000004 -0.000010 4 Cl 1.239830 -1.239249 1.704318 0.000001 0.000015 0.000005 5 H -3.892373 1.517661 -2.073454 -0.000641 0.001320 -0.001199 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 60.7 date: Wed May 14 10:02:04 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 60.8 Time prior to 1st pass: 60.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620214206 -7.27D+02 2.59D-05 1.82D-05 61.1 d= 0,ls=0.0,diis 2 -577.2620235248 -2.10D-06 8.23D-06 1.11D-06 61.4 d= 0,ls=0.0,diis 3 -577.2620235707 -4.59D-08 4.14D-06 7.83D-07 61.7 Total DFT energy = -577.262023570710 One electron energy = -1088.605308600726 Coulomb energy = 407.993647367002 Exchange-Corr. energy = -46.068206044639 Nuclear repulsion energy = 149.417843707654 Numeric. integr. density = 39.999996884368 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000539 0.001256 -0.001102 2 C -0.265237 0.494793 -0.680479 -0.000025 0.000016 0.000010 3 C 1.108947 1.722778 -2.369307 0.000003 0.000005 -0.000003 4 Cl 1.239830 -1.239249 1.704318 0.000008 -0.000020 0.000002 5 H -3.892373 1.497661 -2.073454 0.000625 -0.001333 0.001234 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 62.1 date: Wed May 14 10:02:06 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 62.3 Time prior to 1st pass: 62.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620166026 -7.27D+02 3.10D-05 2.65D-05 62.5 d= 0,ls=0.0,diis 2 -577.2620193967 -2.79D-06 1.08D-05 2.06D-06 62.7 d= 0,ls=0.0,diis 3 -577.2620194960 -9.93D-08 5.33D-06 1.29D-06 63.0 Total DFT energy = -577.262019496031 One electron energy = -1088.612641958227 Coulomb energy = 407.997322332026 Exchange-Corr. energy = -46.068562711175 Nuclear repulsion energy = 149.421862841345 Numeric. integr. density = 39.999996829030 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000763 0.001111 -0.001981 2 C -0.265237 0.494793 -0.680479 -0.000028 -0.000011 -0.000008 3 C 1.108947 1.722778 -2.369307 0.000004 0.000001 -0.000004 4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000001 0.000020 5 H -3.892373 1.507661 -2.063454 0.000870 -0.001239 0.002138 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 63.4 date: Wed May 14 10:02:07 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 63.6 Time prior to 1st pass: 63.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620168476 -7.27D+02 3.10D-05 2.64D-05 63.8 d= 0,ls=0.0,diis 2 -577.2620196256 -2.78D-06 1.22D-05 2.05D-06 64.1 d= 0,ls=0.0,diis 3 -577.2620197221 -9.66D-08 5.32D-06 1.30D-06 64.4 Total DFT energy = -577.262019722112 One electron energy = -1088.559921568312 Coulomb energy = 407.971324209268 Exchange-Corr. energy = -46.066047493665 Nuclear repulsion energy = 149.392625130597 Numeric. integr. density = 39.999997255769 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000823 -0.001086 0.001964 2 C -0.265237 0.494793 -0.680479 -0.000000 0.000017 -0.000000 3 C 1.108947 1.722778 -2.369307 -0.000007 0.000008 -0.000008 4 Cl 1.239830 -1.239249 1.704318 0.000000 -0.000004 -0.000012 5 H -3.892373 1.507661 -2.083454 -0.000871 0.001194 -0.002093 6 H -3.738623 1.140564 1.257452 0.000000 0.000000 0.000000 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 64.8 date: Wed May 14 10:02:08 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 64.9 Time prior to 1st pass: 64.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620248074 -7.27D+02 3.63D-05 1.21D-05 65.2 d= 0,ls=0.0,diis 2 -577.2620262988 -1.49D-06 7.10D-06 5.77D-07 65.4 d= 0,ls=0.0,diis 3 -577.2620263072 -8.44D-09 6.09D-06 5.56D-07 65.7 Total DFT energy = -577.262026307211 One electron energy = -1088.612627333231 Coulomb energy = 407.996987779318 Exchange-Corr. energy = -46.067883335449 Nuclear repulsion energy = 149.421496582151 Numeric. integr. density = 39.999997439036 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000659 0.000323 0.000730 2 C -0.265237 0.494793 -0.680479 -0.000168 0.000111 0.000332 3 C 1.108947 1.722778 -2.369307 -0.000041 0.000011 -0.000023 4 Cl 1.239830 -1.239249 1.704318 0.000018 -0.000007 -0.000002 5 H -3.892373 1.507661 -2.073454 0.000025 -0.000067 -0.000103 6 H -3.728623 1.140564 1.257452 0.000800 -0.000322 -0.000829 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 66.1 date: Wed May 14 10:02:10 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 66.3 Time prior to 1st pass: 66.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620246508 -7.27D+02 3.65D-05 1.21D-05 66.5 d= 0,ls=0.0,diis 2 -577.2620261395 -1.49D-06 7.36D-06 5.96D-07 66.8 d= 0,ls=0.0,diis 3 -577.2620261478 -8.27D-09 6.26D-06 5.82D-07 67.0 Total DFT energy = -577.262026147775 One electron energy = -1088.559859630470 Coulomb energy = 407.971619922791 Exchange-Corr. energy = -46.066717665441 Nuclear repulsion energy = 149.392931225346 Numeric. integr. density = 39.999996629141 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000753 -0.000333 -0.000712 2 C -0.265237 0.494793 -0.680479 0.000137 -0.000104 -0.000338 3 C 1.108947 1.722778 -2.369307 0.000038 -0.000002 0.000011 4 Cl 1.239830 -1.239249 1.704318 -0.000009 0.000002 0.000009 5 H -3.892373 1.507661 -2.073454 -0.000053 0.000058 0.000114 6 H -3.748623 1.140564 1.257452 -0.000822 0.000348 0.000819 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 67.5 date: Wed May 14 10:02:11 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 67.6 Time prior to 1st pass: 67.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620242871 -7.27D+02 3.32D-05 1.31D-05 67.9 d= 0,ls=0.0,diis 2 -577.2620259598 -1.67D-06 5.91D-06 5.12D-07 68.1 d= 0,ls=0.0,diis 3 -577.2620259779 -1.81D-08 5.53D-06 4.29D-07 68.4 Total DFT energy = -577.262025977921 One electron energy = -1088.571438183153 Coulomb energy = 407.977397979836 Exchange-Corr. energy = -46.066719078815 Nuclear repulsion energy = 149.398733304211 Numeric. integr. density = 39.999997131942 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000365 -0.000799 -0.000843 2 C -0.265237 0.494793 -0.680479 -0.000019 0.000010 0.000022 3 C 1.108947 1.722778 -2.369307 -0.000004 0.000006 -0.000006 4 Cl 1.239830 -1.239249 1.704318 0.000005 -0.000006 0.000008 5 H -3.892373 1.507661 -2.073454 -0.000086 0.000063 0.000158 6 H -3.738623 1.150564 1.257452 -0.000343 0.000852 0.000935 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 68.8 date: Wed May 14 10:02:12 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 68.9 Time prior to 1st pass: 68.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620245760 -7.27D+02 3.32D-05 1.31D-05 69.2 d= 0,ls=0.0,diis 2 -577.2620262510 -1.68D-06 6.01D-06 4.97D-07 69.4 d= 0,ls=0.0,diis 3 -577.2620262696 -1.86D-08 5.40D-06 4.06D-07 69.7 Total DFT energy = -577.262026269590 One electron energy = -1088.600988867260 Coulomb energy = 407.991183783108 Exchange-Corr. energy = -46.067881789636 Nuclear repulsion energy = 149.415660604198 Numeric. integr. density = 39.999996953624 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000282 0.000780 0.000864 2 C -0.265237 0.494793 -0.680479 -0.000009 -0.000003 -0.000031 3 C 1.108947 1.722778 -2.369307 0.000002 0.000003 -0.000007 4 Cl 1.239830 -1.239249 1.704318 0.000003 0.000000 -0.000001 5 H -3.892373 1.507661 -2.073454 0.000059 -0.000072 -0.000147 6 H -3.738623 1.130564 1.257452 0.000328 -0.000818 -0.000948 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 70.1 date: Wed May 14 10:02:14 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 70.3 Time prior to 1st pass: 70.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620131627 -7.27D+02 2.86D-05 3.29D-05 70.5 d= 0,ls=0.0,diis 2 -577.2620165102 -3.35D-06 1.49D-05 3.09D-06 70.9 d= 0,ls=0.0,diis 3 -577.2620166531 -1.43D-07 1.05D-05 1.96D-06 71.1 d= 0,ls=0.0,diis 4 -577.2620168834 -2.30D-07 2.42D-06 1.22D-07 71.3 Total DFT energy = -577.262016883447 One electron energy = -1088.554932367854 Coulomb energy = 407.967551352189 Exchange-Corr. energy = -46.065611962787 Nuclear repulsion energy = 149.390976095004 Numeric. integr. density = 39.999997124953 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000756 -0.000849 -0.002487 2 C -0.265237 0.494793 -0.680479 0.000012 0.000025 -0.000015 3 C 1.108947 1.722778 -2.369307 -0.000005 -0.000008 0.000007 4 Cl 1.239830 -1.239249 1.704318 -0.000001 0.000001 0.000008 5 H -3.892373 1.507661 -2.073454 0.000059 -0.000095 -0.000172 6 H -3.738623 1.140564 1.267452 -0.000817 0.000938 0.002687 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 71.7 date: Wed May 14 10:02:15 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 71.9 Time prior to 1st pass: 71.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620128069 -7.27D+02 2.88D-05 3.33D-05 72.1 d= 0,ls=0.0,diis 2 -577.2620161780 -3.37D-06 1.47D-05 3.13D-06 72.4 d= 0,ls=0.0,diis 3 -577.2620163286 -1.51D-07 1.04D-05 1.95D-06 72.6 d= 0,ls=0.0,diis 4 -577.2620165564 -2.28D-07 2.48D-06 1.20D-07 72.8 Total DFT energy = -577.262016556409 One electron energy = -1088.617646989041 Coulomb energy = 408.001075656007 Exchange-Corr. energy = -46.069002208903 Nuclear repulsion energy = 149.423556985528 Numeric. integr. density = 39.999996961575 Total iterative time = 1.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000700 0.000873 0.002566 2 C -0.265237 0.494793 -0.680479 -0.000039 -0.000020 0.000005 3 C 1.108947 1.722778 -2.369307 0.000003 0.000017 -0.000020 4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000006 -0.000001 5 H -3.892373 1.507661 -2.073454 -0.000087 0.000086 0.000186 6 H -3.738623 1.140564 1.247452 0.000830 -0.000944 -0.002757 7 H -3.738622 -1.547830 -0.697346 0.000000 0.000000 0.000000 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 73.3 date: Wed May 14 10:02:17 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 73.5 Time prior to 1st pass: 73.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620248071 -7.27D+02 3.63D-05 1.21D-05 73.7 d= 0,ls=0.0,diis 2 -577.2620262986 -1.49D-06 7.10D-06 5.77D-07 74.0 d= 0,ls=0.0,diis 3 -577.2620263070 -8.44D-09 6.09D-06 5.56D-07 74.2 Total DFT energy = -577.262026306988 One electron energy = -1088.612627330082 Coulomb energy = 407.996987781255 Exchange-Corr. energy = -46.067883335361 Nuclear repulsion energy = 149.421496577200 Numeric. integr. density = 39.999997439276 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000659 -0.000794 -0.000082 2 C -0.265237 0.494793 -0.680479 -0.000168 -0.000350 -0.000003 3 C 1.108947 1.722778 -2.369307 -0.000041 0.000019 -0.000017 4 Cl 1.239830 -1.239249 1.704318 0.000018 0.000004 0.000006 5 H -3.892373 1.507661 -2.073454 0.000025 0.000118 0.000032 6 H -3.738623 1.140564 1.257452 0.000024 0.000114 -0.000006 7 H -3.728622 -1.547830 -0.697346 0.000800 0.000888 0.000050 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 74.6 date: Wed May 14 10:02:18 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 74.7 Time prior to 1st pass: 74.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620246512 -7.27D+02 3.65D-05 1.21D-05 75.0 d= 0,ls=0.0,diis 2 -577.2620261400 -1.49D-06 7.31D-06 5.96D-07 75.3 d= 0,ls=0.0,diis 3 -577.2620261483 -8.37D-09 6.27D-06 5.82D-07 75.5 Total DFT energy = -577.262026148336 One electron energy = -1088.559859643659 Coulomb energy = 407.971619930915 Exchange-Corr. energy = -46.066717665859 Nuclear repulsion energy = 149.392931230267 Numeric. integr. density = 39.999996629076 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000753 0.000780 0.000097 2 C -0.265237 0.494793 -0.680479 0.000137 0.000354 -0.000006 3 C 1.108947 1.722778 -2.369307 0.000038 -0.000010 0.000005 4 Cl 1.239830 -1.239249 1.704318 -0.000009 -0.000009 0.000001 5 H -3.892373 1.507661 -2.073454 -0.000053 -0.000127 -0.000019 6 H -3.738623 1.140564 1.257452 -0.000042 -0.000085 -0.000001 7 H -3.748622 -1.547830 -0.697346 -0.000822 -0.000886 -0.000079 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 75.9 date: Wed May 14 10:02:20 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 76.1 Time prior to 1st pass: 76.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620105607 -7.27D+02 3.07D-05 3.73D-05 76.3 d= 0,ls=0.0,diis 2 -577.2620142685 -3.71D-06 1.54D-05 3.58D-06 76.6 d= 0,ls=0.0,diis 3 -577.2620144450 -1.76D-07 1.13D-05 2.17D-06 76.9 d= 0,ls=0.0,diis 4 -577.2620146991 -2.54D-07 2.62D-06 1.34D-07 77.1 Total DFT energy = -577.262014699131 One electron energy = -1088.621100874113 Coulomb energy = 408.002831456343 Exchange-Corr. energy = -46.069131545154 Nuclear repulsion energy = 149.425386263793 Numeric. integr. density = 39.999996936191 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000770 -0.002914 -0.000185 2 C -0.265237 0.494793 -0.680479 -0.000033 0.000011 0.000017 3 C 1.108947 1.722778 -2.369307 0.000006 0.000014 -0.000022 4 Cl 1.239830 -1.239249 1.704318 0.000008 0.000003 0.000005 5 H -3.892373 1.507661 -2.073454 -0.000061 -0.000142 -0.000019 6 H -3.738623 1.140564 1.257452 -0.000042 -0.000099 -0.000006 7 H -3.738622 -1.537830 -0.697346 0.000896 0.003136 0.000198 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 77.5 date: Wed May 14 10:02:21 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 77.7 Time prior to 1st pass: 77.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620109063 -7.27D+02 3.05D-05 3.68D-05 77.9 d= 0,ls=0.0,diis 2 -577.2620145847 -3.68D-06 1.57D-05 3.51D-06 78.1 d= 0,ls=0.0,diis 3 -577.2620147532 -1.68D-07 1.15D-05 2.18D-06 78.4 d= 0,ls=0.0,diis 4 -577.2620150078 -2.55D-07 2.64D-06 1.36D-07 78.6 Total DFT energy = -577.262015007788 One electron energy = -1088.551518285235 Coulomb energy = 407.965815408841 Exchange-Corr. energy = -46.065485595089 Nuclear repulsion energy = 149.389173463695 Numeric. integr. density = 39.999997147083 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000820 0.002818 0.000192 2 C -0.265237 0.494793 -0.680479 0.000005 -0.000004 -0.000025 3 C 1.108947 1.722778 -2.369307 -0.000008 -0.000005 0.000010 4 Cl 1.239830 -1.239249 1.704318 -0.000000 -0.000008 0.000001 5 H -3.892373 1.507661 -2.073454 0.000034 0.000132 0.000031 6 H -3.738623 1.140564 1.257452 0.000025 0.000127 -0.000001 7 H -3.738622 -1.557830 -0.697346 -0.000877 -0.003053 -0.000219 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 79.0 date: Wed May 14 10:02:23 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 79.1 Time prior to 1st pass: 79.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620268331 -7.27D+02 3.15D-05 9.13D-06 79.4 d= 0,ls=0.0,diis 2 -577.2620281731 -1.34D-06 3.03D-06 6.67D-08 79.6 d= 0,ls=0.0,diis 3 -577.2620281884 -1.53D-08 1.76D-06 1.19D-08 79.8 Total DFT energy = -577.262028188383 One electron energy = -1088.591596176543 Coulomb energy = 407.986759046497 Exchange-Corr. energy = -46.067404009182 Nuclear repulsion energy = 149.410212950846 Numeric. integr. density = 39.999996984397 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 -0.000045 -0.000185 -0.000442 2 C -0.265237 0.494793 -0.680479 0.000006 0.000034 -0.000019 3 C 1.108947 1.722778 -2.369307 0.000006 0.000005 -0.000003 4 Cl 1.239830 -1.239249 1.704318 0.000003 -0.000005 0.000004 5 H -3.892373 1.507661 -2.073454 0.000077 0.000216 0.000030 6 H -3.738623 1.140564 1.257452 -0.000104 -0.000261 -0.000029 7 H -3.738622 -1.547830 -0.687346 0.000055 0.000205 0.000446 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 80.2 date: Wed May 14 10:02:24 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 80.4 Time prior to 1st pass: 80.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620265316 -7.27D+02 3.16D-05 9.14D-06 80.6 d= 0,ls=0.0,diis 2 -577.2620278725 -1.34D-06 2.43D-06 6.86D-08 80.9 d= 0,ls=0.0,diis 3 -577.2620278873 -1.48D-08 1.97D-06 1.55D-08 81.2 Total DFT energy = -577.262027887298 One electron energy = -1088.580811195398 Coulomb energy = 407.981824503260 Exchange-Corr. energy = -46.067195508400 Nuclear repulsion energy = 149.404154313240 Numeric. integr. density = 39.999997104358 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000133 0.000185 0.000461 2 C -0.265237 0.494793 -0.680479 -0.000033 -0.000028 0.000010 3 C 1.108947 1.722778 -2.369307 -0.000008 0.000004 -0.000010 4 Cl 1.239830 -1.239249 1.704318 0.000006 -0.000001 0.000004 5 H -3.892373 1.507661 -2.073454 -0.000104 -0.000225 -0.000018 6 H -3.738623 1.140564 1.257452 0.000087 0.000288 0.000022 7 H -3.738622 -1.547830 -0.707346 -0.000076 -0.000216 -0.000478 8 H 0.171604 2.792030 -3.839830 0.000000 0.000000 0.000000 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 81.6 date: Wed May 14 10:02:25 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 81.7 Time prior to 1st pass: 81.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620225595 -7.27D+02 4.13D-05 1.78D-05 82.0 d= 0,ls=0.0,diis 2 -577.2620243582 -1.80D-06 9.24D-06 1.16D-06 82.2 d= 0,ls=0.0,diis 3 -577.2620242595 9.87D-08 5.72D-06 1.97D-06 82.5 Total DFT energy = -577.262024259475 One electron energy = -1088.597018405782 Coulomb energy = 407.990595267153 Exchange-Corr. energy = -46.068117731548 Nuclear repulsion energy = 149.412516610703 Numeric. integr. density = 39.999996778658 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000039 -0.000009 0.000012 2 C -0.265237 0.494793 -0.680479 0.000067 -0.000079 0.000108 3 C 1.108947 1.722778 -2.369307 -0.001174 0.000729 -0.001003 4 Cl 1.239830 -1.239249 1.704318 0.000015 -0.000030 0.000041 5 H -3.892373 1.507661 -2.073454 -0.000017 -0.000004 0.000006 6 H -3.738623 1.140564 1.257452 -0.000010 0.000016 0.000001 7 H -3.738622 -1.547830 -0.697346 -0.000010 -0.000005 -0.000015 8 H 0.181604 2.792030 -3.839830 0.001161 -0.000754 0.001036 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 82.9 date: Wed May 14 10:02:27 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 83.0 Time prior to 1st pass: 83.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620225537 -7.27D+02 4.09D-05 1.78D-05 83.3 d= 0,ls=0.0,diis 2 -577.2620243544 -1.80D-06 9.10D-06 1.14D-06 83.5 d= 0,ls=0.0,diis 3 -577.2620242572 9.72D-08 5.68D-06 1.94D-06 83.8 Total DFT energy = -577.262024257196 One electron energy = -1088.575440161327 Coulomb energy = 407.978001878666 Exchange-Corr. energy = -46.066485525114 Nuclear repulsion energy = 149.401899550579 Numeric. integr. density = 39.999997297015 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000048 -0.000002 0.000003 2 C -0.265237 0.494793 -0.680479 -0.000096 0.000084 -0.000115 3 C 1.108947 1.722778 -2.369307 0.001175 -0.000711 0.000978 4 Cl 1.239830 -1.239249 1.704318 -0.000007 0.000025 -0.000034 5 H -3.892373 1.507661 -2.073454 -0.000011 -0.000004 0.000006 6 H -3.738623 1.140564 1.257452 -0.000007 0.000012 -0.000008 7 H -3.738622 -1.547830 -0.697346 -0.000007 0.000004 -0.000014 8 H 0.161604 2.792030 -3.839830 -0.001168 0.000737 -0.001014 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 84.2 date: Wed May 14 10:02:28 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 84.3 Time prior to 1st pass: 84.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620219199 -7.27D+02 4.02D-05 2.09D-05 84.6 d= 0,ls=0.0,diis 2 -577.2620242849 -2.37D-06 9.22D-06 1.66D-06 84.8 d= 0,ls=0.0,diis 3 -577.2620241678 1.17D-07 7.01D-06 2.68D-06 85.1 Total DFT energy = -577.262024167784 One electron energy = -1088.558841753932 Coulomb energy = 407.969319574457 Exchange-Corr. energy = -46.066293744544 Nuclear repulsion energy = 149.393791756235 Numeric. integr. density = 39.999997053516 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000061 -0.000051 -0.000028 2 C -0.265237 0.494793 -0.680479 0.000060 -0.000036 0.000111 3 C 1.108947 1.722778 -2.369307 0.000662 -0.001166 0.001179 4 Cl 1.239830 -1.239249 1.704318 -0.000008 0.000043 0.000050 5 H -3.892373 1.507661 -2.073454 -0.000018 -0.000001 0.000009 6 H -3.738623 1.140564 1.257452 0.000001 0.000017 -0.000014 7 H -3.738622 -1.547830 -0.697346 -0.000013 0.000005 -0.000009 8 H 0.171604 2.802030 -3.839830 -0.000740 0.001170 -0.001299 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 85.5 date: Wed May 14 10:02:29 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 85.7 Time prior to 1st pass: 85.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620218433 -7.27D+02 4.05D-05 2.09D-05 85.9 d= 0,ls=0.0,diis 2 -577.2620242129 -2.37D-06 9.76D-06 1.69D-06 86.3 d= 0,ls=0.0,diis 3 -577.2620240954 1.18D-07 7.09D-06 2.73D-06 86.5 Total DFT energy = -577.262024095359 One electron energy = -1088.613661767143 Coulomb energy = 407.999306123156 Exchange-Corr. energy = -46.068311811891 Nuclear repulsion energy = 149.420643360519 Numeric. integr. density = 39.999997038483 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000026 0.000040 0.000043 2 C -0.265237 0.494793 -0.680479 -0.000088 0.000042 -0.000121 3 C 1.108947 1.722778 -2.369307 -0.000677 0.001174 -0.001211 4 Cl 1.239830 -1.239249 1.704318 0.000016 -0.000048 -0.000044 5 H -3.892373 1.507661 -2.073454 -0.000010 -0.000008 0.000003 6 H -3.738623 1.140564 1.257452 -0.000019 0.000011 0.000007 7 H -3.738622 -1.547830 -0.697346 -0.000004 -0.000007 -0.000020 8 H 0.171604 2.782030 -3.839830 0.000748 -0.001175 0.001328 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 86.9 date: Wed May 14 10:02:31 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 87.1 Time prior to 1st pass: 87.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620169193 -7.27D+02 4.04D-05 2.91D-05 87.3 d= 0,ls=0.0,diis 2 -577.2620196994 -2.78D-06 1.22D-05 3.13D-06 87.6 d= 0,ls=0.0,diis 3 -577.2620195462 1.53D-07 9.08D-06 4.39D-06 87.8 Total DFT energy = -577.262019546186 One electron energy = -1088.623931715193 Coulomb energy = 408.004901038924 Exchange-Corr. energy = -46.068705076321 Nuclear repulsion energy = 149.425716206404 Numeric. integr. density = 39.999997031740 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000019 -0.000041 -0.000015 2 C -0.265237 0.494793 -0.680479 -0.000117 0.000119 -0.000117 3 C 1.108947 1.722778 -2.369307 -0.000937 0.001217 -0.001965 4 Cl 1.239830 -1.239249 1.704318 0.000020 0.000045 0.000018 5 H -3.892373 1.507661 -2.073454 -0.000008 -0.000002 0.000008 6 H -3.738623 1.140564 1.257452 -0.000007 0.000020 0.000003 7 H -3.738622 -1.547830 -0.697346 -0.000017 -0.000011 -0.000010 8 H 0.171604 2.792030 -3.829830 0.001036 -0.001334 0.002042 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 88.3 date: Wed May 14 10:02:32 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 88.4 Time prior to 1st pass: 88.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620171229 -7.27D+02 3.99D-05 2.89D-05 88.7 d= 0,ls=0.0,diis 2 -577.2620198937 -2.77D-06 1.17D-05 3.04D-06 88.9 d= 0,ls=0.0,diis 3 -577.2620197383 1.55D-07 9.01D-06 4.32D-06 89.1 Total DFT energy = -577.262019738329 One electron energy = -1088.548680835236 Coulomb energy = 407.963779925918 Exchange-Corr. energy = -46.065906137514 Nuclear repulsion energy = 149.388787308503 Numeric. integr. density = 39.999997053114 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000068 0.000030 0.000030 2 C -0.265237 0.494793 -0.680479 0.000088 -0.000111 0.000108 3 C 1.108947 1.722778 -2.369307 0.000907 -0.001174 0.001926 4 Cl 1.239830 -1.239249 1.704318 -0.000012 -0.000050 -0.000011 5 H -3.892373 1.507661 -2.073454 -0.000020 -0.000007 0.000004 6 H -3.738623 1.140564 1.257452 -0.000010 0.000008 -0.000011 7 H -3.738622 -1.547830 -0.697346 -0.000000 0.000009 -0.000019 8 H 0.171604 2.792030 -3.849830 -0.001011 0.001293 -0.002007 9 H 3.149782 1.697355 -2.334345 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 89.5 date: Wed May 14 10:02:33 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 89.7 Time prior to 1st pass: 89.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620073584 -7.27D+02 4.28D-05 4.56D-05 89.9 d= 0,ls=0.0,diis 2 -577.2620113061 -3.95D-06 1.83D-05 5.69D-06 90.2 d= 0,ls=0.0,diis 3 -577.2620111016 2.05D-07 1.51D-05 7.34D-06 90.5 d= 0,ls=0.0,diis 4 -577.2620120343 -9.33D-07 4.84D-06 1.70D-07 90.7 Total DFT energy = -577.262012034323 One electron energy = -1088.545777863701 Coulomb energy = 407.964112642708 Exchange-Corr. energy = -46.065400598296 Nuclear repulsion energy = 149.385053784966 Numeric. integr. density = 39.999997114893 Total iterative time = 1.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000047 -0.000017 0.000023 2 C -0.265237 0.494793 -0.680479 -0.000155 0.000024 -0.000033 3 C 1.108947 1.722778 -2.369307 -0.003449 0.000046 -0.000063 4 Cl 1.239830 -1.239249 1.704318 0.000020 -0.000000 0.000000 5 H -3.892373 1.507661 -2.073454 -0.000009 -0.000004 0.000005 6 H -3.738623 1.140564 1.257452 -0.000013 0.000012 -0.000001 7 H -3.738622 -1.547830 -0.697346 -0.000013 -0.000003 -0.000012 8 H 0.171604 2.792030 -3.839830 -0.000070 -0.000016 0.000022 9 H 3.159782 1.697355 -2.334345 0.003643 -0.000041 0.000057 atom: 9 xyz: 1(-) wall time: 91.2 date: Wed May 14 10:02:35 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 91.3 Time prior to 1st pass: 91.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620069468 -7.27D+02 4.31D-05 4.63D-05 91.6 d= 0,ls=0.0,diis 2 -577.2620109209 -3.97D-06 1.87D-05 5.91D-06 91.8 d= 0,ls=0.0,diis 3 -577.2620107222 1.99D-07 1.48D-05 7.51D-06 92.1 d= 0,ls=0.0,diis 4 -577.2620116756 -9.53D-07 4.95D-06 1.75D-07 92.2 Total DFT energy = -577.262011675574 One electron energy = -1088.626897380613 Coulomb energy = 408.004553277417 Exchange-Corr. energy = -46.069218287759 Nuclear repulsion energy = 149.429550715382 Numeric. integr. density = 39.999996958588 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000040 0.000005 -0.000007 2 C -0.265237 0.494793 -0.680479 0.000126 -0.000018 0.000024 3 C 1.108947 1.722778 -2.369307 0.003558 -0.000038 0.000052 4 Cl 1.239830 -1.239249 1.704318 -0.000011 -0.000005 0.000007 5 H -3.892373 1.507661 -2.073454 -0.000018 -0.000005 0.000007 6 H -3.738623 1.140564 1.257452 -0.000004 0.000016 -0.000007 7 H -3.738622 -1.547830 -0.697346 -0.000004 0.000001 -0.000017 8 H 0.171604 2.792030 -3.839830 0.000066 0.000010 -0.000013 9 H 3.139782 1.697355 -2.334345 -0.003752 0.000033 -0.000046 atom: 9 xyz: 2(+) wall time: 92.6 date: Wed May 14 10:02:36 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 92.9 Time prior to 1st pass: 92.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620270331 -7.27D+02 5.67D-05 1.12D-05 93.1 d= 0,ls=0.0,diis 2 -577.2620287538 -1.72D-06 4.05D-06 8.29D-08 93.4 d= 0,ls=0.0,diis 3 -577.2620287802 -2.64D-08 1.25D-06 7.78D-09 93.6 Total DFT energy = -577.262028780221 One electron energy = -1088.577668346436 Coulomb energy = 407.980085425912 Exchange-Corr. energy = -46.067294134816 Nuclear repulsion energy = 149.402848275119 Numeric. integr. density = 39.999997121682 Total iterative time = 0.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000041 0.000062 0.000082 2 C -0.265237 0.494793 -0.680479 -0.000180 0.000031 -0.000000 3 C 1.108947 1.722778 -2.369307 0.000068 -0.000397 0.000093 4 Cl 1.239830 -1.239249 1.704318 0.000001 -0.000034 -0.000026 5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000006 0.000003 6 H -3.738623 1.140564 1.257452 -0.000031 0.000009 -0.000002 7 H -3.738622 -1.547830 -0.697346 0.000004 -0.000002 -0.000020 8 H 0.171604 2.792030 -3.839830 0.000140 0.000019 0.000000 9 H 3.149782 1.707355 -2.334345 -0.000030 0.000317 -0.000131 atom: 9 xyz: 2(-) wall time: 94.0 date: Wed May 14 10:02:38 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 94.1 Time prior to 1st pass: 94.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620269558 -7.27D+02 5.62D-05 1.12D-05 94.4 d= 0,ls=0.0,diis 2 -577.2620286778 -1.72D-06 4.94D-06 8.25D-08 94.7 d= 0,ls=0.0,diis 3 -577.2620287049 -2.71D-08 1.31D-06 7.04D-09 94.9 Total DFT energy = -577.262028704913 One electron energy = -1088.594734286581 Coulomb energy = 407.988490306312 Exchange-Corr. energy = -46.067305503310 Nuclear repulsion energy = 149.411520778666 Numeric. integr. density = 39.999996957278 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000045 -0.000073 -0.000067 2 C -0.265237 0.494793 -0.680479 0.000152 -0.000026 -0.000009 3 C 1.108947 1.722778 -2.369307 -0.000086 0.000407 -0.000107 4 Cl 1.239830 -1.239249 1.704318 0.000007 0.000028 0.000034 5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000003 0.000009 6 H -3.738623 1.140564 1.257452 0.000013 0.000020 -0.000005 7 H -3.738622 -1.547830 -0.697346 -0.000021 -0.000001 -0.000009 8 H 0.171604 2.792030 -3.839830 -0.000143 -0.000025 0.000009 9 H 3.149782 1.687355 -2.334345 0.000046 -0.000327 0.000144 atom: 9 xyz: 3(+) wall time: 95.3 date: Wed May 14 10:02:39 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 95.5 Time prior to 1st pass: 95.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620267306 -7.27D+02 5.98D-05 1.07D-05 95.8 d= 0,ls=0.0,diis 2 -577.2620282233 -1.49D-06 4.80D-06 7.00D-08 96.1 d= 0,ls=0.0,diis 3 -577.2620282426 -1.93D-08 1.35D-06 7.57D-09 96.3 Total DFT energy = -577.262028242565 One electron energy = -1088.597943885268 Coulomb energy = 407.990068896792 Exchange-Corr. energy = -46.067307478333 Nuclear repulsion energy = 149.413154224243 Numeric. integr. density = 39.999996927668 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000046 0.000069 0.000027 2 C -0.265237 0.494793 -0.680479 0.000214 0.000008 0.000022 3 C 1.108947 1.722778 -2.369307 -0.000115 0.000105 -0.000474 4 Cl 1.239830 -1.239249 1.704318 0.000009 -0.000033 -0.000008 5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000007 0.000007 6 H -3.738623 1.140564 1.257452 -0.000015 0.000010 -0.000003 7 H -3.738622 -1.547830 -0.697346 0.000010 -0.000001 -0.000019 8 H 0.171604 2.792030 -3.839830 -0.000196 -0.000009 0.000030 9 H 3.149782 1.697355 -2.324345 0.000059 -0.000142 0.000418 atom: 9 xyz: 3(-) wall time: 96.7 date: Wed May 14 10:02:40 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 96.8 Time prior to 1st pass: 96.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842050 Stack Space remaining (MW): 96.85 96845564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -577.2620268369 -7.27D+02 6.00D-05 1.07D-05 97.1 d= 0,ls=0.0,diis 2 -577.2620283281 -1.49D-06 3.40D-06 7.05D-08 97.4 d= 0,ls=0.0,diis 3 -577.2620283467 -1.86D-08 1.35D-06 8.17D-09 97.6 Total DFT energy = -577.262028346662 One electron energy = -1088.574470646317 Coulomb energy = 407.978507041991 Exchange-Corr. energy = -46.067291765976 Nuclear repulsion energy = 149.401227023640 Numeric. integr. density = 39.999997154083 Total iterative time = 0.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.068663 0.397655 -0.546887 0.000040 -0.000080 -0.000012 2 C -0.265237 0.494793 -0.680479 -0.000242 -0.000001 -0.000029 3 C 1.108947 1.722778 -2.369307 0.000097 -0.000095 0.000460 4 Cl 1.239830 -1.239249 1.704318 -0.000000 0.000027 0.000016 5 H -3.892373 1.507661 -2.073454 -0.000014 -0.000002 0.000006 6 H -3.738623 1.140564 1.257452 -0.000003 0.000018 -0.000004 7 H -3.738622 -1.547830 -0.697346 -0.000028 -0.000001 -0.000010 8 H 0.171604 2.792030 -3.839830 0.000193 0.000002 -0.000021 9 H 3.149782 1.697355 -2.344345 -0.000044 0.000133 -0.000404 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.5012 -0.0048 0.0067 -0.2348 -0.0090 0.0125 -0.0196 -0.0035 2 -0.0048 0.5616 -0.0227 -0.0066 -0.0736 0.0008 -0.0175 0.0068 3 0.0067 -0.0227 0.5762 0.0091 0.0009 -0.0742 0.0241 0.0029 4 -0.2348 -0.0066 0.0091 0.5974 0.1218 -0.1676 -0.2504 -0.1305 5 -0.0090 -0.0736 0.0009 0.1218 0.3135 -0.2348 -0.1290 -0.1754 6 0.0125 0.0008 -0.0742 -0.1676 -0.2348 0.4658 0.1774 0.1695 7 -0.0196 -0.0175 0.0241 -0.2504 -0.1290 0.1774 0.7377 0.0568 8 -0.0035 0.0068 0.0029 -0.1305 -0.1754 0.1695 0.0568 0.3385 9 0.0049 0.0029 0.0049 0.1796 0.1695 -0.2854 -0.0781 -0.3283 10 -0.0162 0.0205 -0.0282 -0.0665 0.0249 -0.0343 0.0071 0.0001 11 0.0055 -0.0039 0.0093 0.0277 -0.0613 0.0458 0.0127 -0.0133 12 -0.0076 0.0093 -0.0100 -0.0379 0.0458 -0.0911 -0.0175 0.0277 13 -0.0894 0.0558 -0.0768 -0.0122 0.0179 -0.0246 0.0013 -0.0001 14 0.0576 -0.1260 0.1098 0.0011 -0.0013 -0.0014 -0.0004 -0.0001 15 -0.0793 0.1099 -0.1972 -0.0014 -0.0014 -0.0004 0.0005 -0.0004 16 -0.0706 0.0328 0.0721 -0.0153 0.0107 0.0335 -0.0040 0.0006 17 0.0324 -0.0790 -0.0853 -0.0005 0.0007 0.0027 -0.0003 0.0001 18 0.0728 -0.0861 -0.2527 0.0025 0.0022 -0.0010 -0.0004 -0.0013 19 -0.0706 -0.0787 -0.0090 -0.0153 -0.0352 0.0001 -0.0040 0.0014 20 -0.0795 -0.2866 -0.0188 -0.0019 0.0008 0.0021 0.0007 0.0010 21 -0.0089 -0.0185 -0.0451 0.0019 0.0031 -0.0014 0.0007 0.0000 22 -0.0005 -0.0003 0.0005 0.0081 -0.0081 0.0112 -0.1174 0.0720 23 0.0018 -0.0046 -0.0035 0.0074 -0.0039 0.0116 0.0669 -0.1170 24 -0.0024 -0.0036 -0.0023 -0.0103 0.0115 -0.0113 -0.0922 0.1196 25 0.0004 -0.0011 0.0015 -0.0141 0.0021 -0.0029 -0.3504 0.0042 26 -0.0002 0.0068 0.0075 -0.0166 0.0028 0.0004 0.0077 -0.0402 27 0.0003 0.0074 0.0019 0.0228 0.0004 0.0025 -0.0106 0.0100 9 10 11 12 13 14 15 16 1 0.0049 -0.0162 0.0055 -0.0076 -0.0894 0.0576 -0.0793 -0.0706 2 0.0029 0.0205 -0.0039 0.0093 0.0558 -0.1260 0.1099 0.0328 3 0.0049 -0.0282 0.0093 -0.0100 -0.0768 0.1098 -0.1972 0.0721 4 0.1796 -0.0665 0.0277 -0.0379 -0.0122 0.0011 -0.0014 -0.0153 5 0.1695 0.0249 -0.0613 0.0458 0.0179 -0.0013 -0.0014 0.0107 6 -0.2854 -0.0343 0.0458 -0.0911 -0.0246 -0.0014 -0.0004 0.0335 7 -0.0781 0.0071 0.0127 -0.0175 0.0013 -0.0004 0.0005 -0.0040 8 -0.3283 0.0001 -0.0133 0.0277 -0.0001 -0.0001 -0.0004 0.0006 9 0.5513 -0.0001 0.0277 -0.0312 0.0001 -0.0004 0.0002 -0.0017 10 -0.0001 0.0763 -0.0445 0.0612 -0.0062 -0.0003 0.0005 0.0013 11 0.0277 -0.0445 0.0750 -0.0850 0.0017 0.0017 0.0001 -0.0004 12 -0.0312 0.0612 -0.0850 0.1302 -0.0023 0.0001 0.0016 -0.0005 13 0.0001 -0.0062 0.0017 -0.0023 0.0979 -0.0633 0.0870 0.0039 14 -0.0004 -0.0003 0.0017 0.0001 -0.0633 0.1327 -0.1217 -0.0062 15 0.0002 0.0005 0.0001 0.0016 0.0870 -0.1217 0.2115 -0.0109 16 -0.0017 0.0013 -0.0004 -0.0005 0.0039 -0.0062 -0.0109 0.0811 17 0.0001 0.0001 -0.0003 0.0004 -0.0073 0.0068 0.0152 -0.0335 18 0.0014 -0.0005 0.0004 0.0005 0.0073 -0.0090 -0.0179 -0.0824 19 -0.0011 0.0013 0.0006 0.0002 0.0039 0.0122 0.0026 0.0033 20 -0.0016 0.0004 0.0006 0.0002 -0.0047 -0.0137 -0.0025 -0.0034 21 0.0003 -0.0001 -0.0002 -0.0000 0.0090 0.0221 0.0024 -0.0095 22 -0.0990 0.0011 -0.0027 0.0038 -0.0003 -0.0000 0.0000 -0.0002 23 0.1195 -0.0012 0.0046 0.0047 -0.0004 0.0004 0.0003 0.0010 24 -0.1945 0.0016 0.0047 0.0015 0.0006 0.0003 0.0002 0.0002 25 -0.0057 0.0016 0.0002 -0.0003 0.0005 0.0001 -0.0001 -0.0004 26 0.0100 -0.0003 -0.0031 -0.0030 -0.0000 -0.0001 -0.0003 -0.0022 27 -0.0467 0.0004 -0.0030 -0.0012 0.0000 -0.0003 0.0000 -0.0006 17 18 19 20 21 22 23 24 1 0.0324 0.0728 -0.0706 -0.0795 -0.0089 -0.0005 0.0018 -0.0024 2 -0.0790 -0.0861 -0.0787 -0.2866 -0.0185 -0.0003 -0.0046 -0.0036 3 -0.0853 -0.2527 -0.0090 -0.0188 -0.0451 0.0005 -0.0035 -0.0023 4 -0.0005 0.0025 -0.0153 -0.0019 0.0019 0.0081 0.0074 -0.0103 5 0.0007 0.0022 -0.0352 0.0008 0.0031 -0.0081 -0.0039 0.0115 6 0.0027 -0.0010 0.0001 0.0021 -0.0014 0.0112 0.0116 -0.0113 7 -0.0003 -0.0004 -0.0040 0.0007 0.0007 -0.1174 0.0669 -0.0922 8 0.0001 -0.0013 0.0014 0.0010 0.0000 0.0720 -0.1170 0.1196 9 0.0001 0.0014 -0.0011 -0.0016 0.0003 -0.0990 0.1195 -0.1945 10 0.0001 -0.0005 0.0013 0.0004 -0.0001 0.0011 -0.0012 0.0016 11 -0.0003 0.0004 0.0006 0.0006 -0.0002 -0.0027 0.0046 0.0047 12 0.0004 0.0005 0.0002 0.0002 -0.0000 0.0038 0.0047 0.0015 13 -0.0073 0.0073 0.0039 -0.0047 0.0090 -0.0003 -0.0004 0.0006 14 0.0068 -0.0090 0.0122 -0.0137 0.0221 -0.0000 0.0004 0.0003 15 0.0152 -0.0179 0.0026 -0.0025 0.0024 0.0000 0.0003 0.0002 16 -0.0335 -0.0824 0.0033 -0.0034 -0.0095 -0.0002 0.0010 0.0002 17 0.0835 0.0941 0.0100 -0.0113 -0.0274 0.0002 0.0003 0.0006 18 0.0941 0.2722 -0.0003 -0.0002 -0.0025 0.0004 -0.0010 0.0007 19 0.0100 -0.0003 0.0811 0.0887 0.0065 -0.0002 -0.0004 -0.0009 20 -0.0113 -0.0002 0.0887 0.3095 0.0210 -0.0005 0.0006 -0.0010 21 -0.0274 -0.0025 0.0065 0.0210 0.0462 -0.0000 0.0005 0.0005 22 0.0002 0.0004 -0.0002 -0.0005 -0.0000 0.1165 -0.0745 0.1024 23 0.0003 -0.0010 -0.0004 0.0006 0.0005 -0.0745 0.1173 -0.1313 24 0.0006 0.0007 -0.0009 -0.0010 0.0005 0.1024 -0.1313 0.2024 25 -0.0002 0.0003 -0.0004 -0.0002 0.0003 -0.0068 -0.0013 0.0018 26 -0.0005 0.0002 0.0012 -0.0001 -0.0006 0.0142 0.0022 -0.0005 27 -0.0004 0.0001 0.0019 0.0000 -0.0004 -0.0195 -0.0005 0.0026 25 26 27 1 0.0004 -0.0002 0.0003 2 -0.0011 0.0068 0.0074 3 0.0015 0.0075 0.0019 4 -0.0141 -0.0166 0.0228 5 0.0021 0.0028 0.0004 6 -0.0029 0.0004 0.0025 7 -0.3504 0.0077 -0.0106 8 0.0042 -0.0402 0.0100 9 -0.0057 0.0100 -0.0467 10 0.0016 -0.0003 0.0004 11 0.0002 -0.0031 -0.0030 12 -0.0003 -0.0030 -0.0012 13 0.0005 -0.0000 0.0000 14 0.0001 -0.0001 -0.0003 15 -0.0001 -0.0003 0.0000 16 -0.0004 -0.0022 -0.0006 17 -0.0002 -0.0005 -0.0004 18 0.0003 0.0002 0.0001 19 -0.0004 0.0012 0.0019 20 -0.0002 -0.0001 0.0000 21 0.0003 -0.0006 -0.0004 22 -0.0068 0.0142 -0.0195 23 -0.0013 0.0022 -0.0005 24 0.0018 -0.0005 0.0026 25 0.3697 -0.0037 0.0051 26 -0.0037 0.0322 -0.0137 27 0.0051 -0.0137 0.0411 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.1215 [ -0.5835] d_dipole_x/ = 0.0084 [ 0.0404] d_dipole_x/ = -0.0115 [ -0.0551] d_dipole_x/ = 0.5389 [ 2.5882] d_dipole_x/ = -0.1302 [ -0.6255] d_dipole_x/ = 0.1807 [ 0.8678] d_dipole_x/ = -0.1470 [ -0.7061] d_dipole_x/ = -0.0574 [ -0.2757] d_dipole_x/ = 0.0784 [ 0.3768] d_dipole_x/ = -0.2939 [ -1.4117] d_dipole_x/ = 0.1040 [ 0.4997] d_dipole_x/ = -0.1442 [ -0.6928] d_dipole_x/ = 0.0060 [ 0.0290] d_dipole_x/ = 0.0382 [ 0.1833] d_dipole_x/ = -0.0530 [ -0.2547] d_dipole_x/ = 0.0300 [ 0.1439] d_dipole_x/ = 0.0188 [ 0.0902] d_dipole_x/ = 0.0637 [ 0.3059] d_dipole_x/ = 0.0300 [ 0.1439] d_dipole_x/ = -0.0711 [ -0.3416] d_dipole_x/ = -0.0095 [ -0.0457] d_dipole_x/ = 0.0184 [ 0.0885] d_dipole_x/ = 0.0528 [ 0.2537] d_dipole_x/ = -0.0706 [ -0.3389] d_dipole_x/ = -0.0265 [ -0.1271] d_dipole_x/ = 0.0199 [ 0.0955] d_dipole_x/ = -0.0272 [ -0.1305] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0055 [ -0.0266] d_dipole_y/ = 0.0233 [ 0.1120] d_dipole_y/ = 0.1055 [ 0.5066] d_dipole_y/ = -0.1297 [ -0.6228] d_dipole_y/ = 0.2746 [ 1.3188] d_dipole_y/ = -0.5687 [ -2.7314] d_dipole_y/ = -0.0437 [ -0.2101] d_dipole_y/ = -0.3207 [ -1.5404] d_dipole_y/ = 0.0559 [ 0.2686] d_dipole_y/ = 0.1853 [ 0.8901] d_dipole_y/ = -0.2877 [ -1.3817] d_dipole_y/ = 0.2904 [ 1.3946] d_dipole_y/ = 0.0326 [ 0.1565] d_dipole_y/ = 0.0270 [ 0.1299] d_dipole_y/ = 0.0885 [ 0.4251] d_dipole_y/ = -0.0111 [ -0.0535] d_dipole_y/ = 0.0679 [ 0.3261] d_dipole_y/ = -0.0422 [ -0.2026] d_dipole_y/ = -0.0175 [ -0.0841] d_dipole_y/ = -0.0651 [ -0.3127] d_dipole_y/ = -0.0121 [ -0.0579] d_dipole_y/ = 0.0350 [ 0.1680] d_dipole_y/ = 0.0978 [ 0.4697] d_dipole_y/ = 0.0866 [ 0.4160] d_dipole_y/ = 0.0039 [ 0.0188] d_dipole_y/ = 0.1220 [ 0.5860] d_dipole_y/ = 0.0411 [ 0.1975] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0076 [ 0.0366] d_dipole_z/ = 0.1060 [ 0.5089] d_dipole_z/ = -0.0430 [ -0.2066] d_dipole_z/ = 0.1783 [ 0.8565] d_dipole_z/ = -0.5706 [ -2.7405] d_dipole_z/ = 0.6414 [ 3.0806] d_dipole_z/ = 0.0602 [ 0.2890] d_dipole_z/ = 0.0569 [ 0.2734] d_dipole_z/ = -0.3562 [ -1.7108] d_dipole_z/ = -0.2549 [ -1.2241] d_dipole_z/ = 0.2917 [ 1.4013] d_dipole_z/ = -0.4738 [ -2.2759] d_dipole_z/ = -0.0448 [ -0.2153] d_dipole_z/ = 0.0887 [ 0.4259] d_dipole_z/ = -0.0302 [ -0.1450] d_dipole_z/ = 0.0220 [ 0.1057] d_dipole_z/ = -0.0513 [ -0.2466] d_dipole_z/ = -0.0473 [ -0.2274] d_dipole_z/ = 0.0174 [ 0.0835] d_dipole_z/ = 0.0037 [ 0.0180] d_dipole_z/ = 0.0939 [ 0.4510] d_dipole_z/ = -0.0481 [ -0.2311] d_dipole_z/ = 0.0853 [ 0.4098] d_dipole_z/ = 0.0406 [ 0.1948] d_dipole_z/ = -0.0054 [ -0.0259] d_dipole_z/ = 0.0412 [ 0.1979] d_dipole_z/ = 0.0964 [ 0.4630] triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.hess derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.fd_ddipole Deleting state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-189824/dft-pbe0-189824.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- C 1 -3.0686630D+00 3.9765514D-01 -5.4688669D-01 1.2000000D+01 C 2 -2.6523692D-01 4.9479264D-01 -6.8047881D-01 1.2000000D+01 C 3 1.1089470D+00 1.7227783D+00 -2.3693072D+00 1.2000000D+01 Cl 4 1.2398304D+00 -1.2392494D+00 1.7043178D+00 3.4968850D+01 H 5 -3.8923731D+00 1.5076607D+00 -2.0734540D+00 1.0078250D+00 H 6 -3.7386229D+00 1.1405640D+00 1.2574516D+00 1.0078250D+00 H 7 -3.7386223D+00 -1.5478304D+00 -6.9734638D-01 1.0078250D+00 H 8 1.7160421D-01 2.7920297D+00 -3.8398302D+00 1.0078250D+00 H 9 3.1497822D+00 1.6973554D+00 -2.3343451D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 4.17705D+01 2 -4.03164D-01 4.67989D+01 3 5.56939D-01 -1.88990D+00 4.80129D+01 4 -1.95639D+01 -5.50637D-01 7.56759D-01 4.97858D+01 5 -7.51201D-01 -6.13735D+00 7.12995D-02 1.01494D+01 2.61228D+01 6 1.03991D+00 7.06218D-02 -6.18390D+00 -1.39629D+01 -1.95702D+01 3.88162D+01 7 -1.63232D+00 -1.45987D+00 2.00817D+00 -2.08694D+01 -1.07476D+01 1.47811D+01 6.14717D+01 8 -2.93021D-01 5.66520D-01 2.44354D-01 -1.08758D+01 -1.46184D+01 1.41221D+01 4.72929D+00 2.82055D+01 9 4.04655D-01 2.44064D-01 4.07608D-01 1.49627D+01 1.41283D+01 -2.37817D+01 -6.50492D+00 -2.73569D+01 4.59408D+01 10 -7.89707D-01 1.00044D+00 -1.37590D+00 -3.24624D+00 1.21588D+00 -1.67217D+00 3.48340D-01 2.69634D-03 -3.72536D-03 2.18331D+00 11 2.66920D-01 -1.92204D-01 4.52202D-01 1.35231D+00 -2.99305D+00 2.23368D+00 6.20460D-01 -6.49931D-01 1.35313D+00 -1.27185D+00 12 -3.68739D-01 4.51826D-01 -4.86081D-01 -1.85244D+00 2.23805D+00 -4.44839D+00 -8.52240D-01 1.35173D+00 -1.52496D+00 1.74900D+00 13 -2.56940D+01 1.60529D+01 -2.20769D+01 -3.50333D+00 5.14704D+00 -7.07823D+00 3.74427D-01 -1.56982D-02 2.14574D-02 -1.04836D+00 14 1.65679D+01 -3.62329D+01 3.15821D+01 3.14632D-01 -3.69034D-01 -3.95538D-01 -1.11345D-01 -1.47916D-02 -1.07607D-01 -5.85469D-02 15 -2.27999D+01 3.15920D+01 -5.67194D+01 -3.99031D-01 -3.97715D-01 -1.08305D-01 1.56540D-01 -1.06931D-01 5.39791D-02 7.64837D-02 16 -2.03095D+01 9.43261D+00 2.07245D+01 -4.38525D+00 3.08482D+00 9.63504D+00 -1.14007D+00 1.74491D-01 -4.89929D-01 2.22550D-01 17 9.30367D+00 -2.27045D+01 -2.45392D+01 -1.40544D-01 1.92685D-01 7.69233D-01 -9.59295D-02 4.04994D-02 1.46515D-02 1.67918D-02 18 2.09399D+01 -2.47491D+01 -7.26555D+01 7.29091D-01 6.46729D-01 -2.80168D-01 -1.13898D-01 -3.68873D-01 3.89804D-01 -8.07650D-02 19 -2.03094D+01 -2.26233D+01 -2.58391D+00 -4.38561D+00 -1.01167D+01 3.58633D-02 -1.13947D+00 4.12616D-01 -3.17140D-01 2.22420D-01 20 -2.28510D+01 -8.24044D+01 -5.41559D+00 -5.55382D-01 2.19230D-01 6.02314D-01 1.91496D-01 2.76471D-01 -4.69225D-01 7.26083D-02 21 -2.56116D+00 -5.33140D+00 -1.29796D+01 5.59034D-01 8.85964D-01 -4.14397D-01 2.02725D-01 9.00599D-03 9.32812D-02 -2.44126D-02 22 -1.31813D-01 -9.48988D-02 1.30784D-01 2.33495D+00 -2.33349D+00 3.20942D+00 -3.37693D+01 2.07048D+01 -2.84750D+01 1.81193D-01 23 5.12678D-01 -1.31498D+00 -1.01732D+00 2.13066D+00 -1.11569D+00 3.34302D+00 1.92499D+01 -3.36421D+01 3.43663D+01 -2.00779D-01 24 -6.95546D-01 -1.02211D+00 -6.48835D-01 -2.95461D+00 3.30775D+00 -3.23739D+00 -2.65121D+01 3.43805D+01 -5.59374D+01 2.71952D-01 25 1.08117D-01 -3.16377D-01 4.34279D-01 -4.04881D+00 5.96799D-01 -8.21216D-01 -1.00744D+02 1.20020D+00 -1.64980D+00 2.62680D-01 26 -6.36094D-02 1.94609D+00 2.14567D+00 -4.78226D+00 8.15429D-01 1.23775D-01 2.21400D+00 -1.15521D+01 2.87394D+00 -5.16000D-02 27 8.91573D-02 2.14091D+00 5.54836D-01 6.56378D+00 1.27266D-01 7.29523D-01 -3.04883D+00 2.88412D+00 -1.34271D+01 7.41314D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 2.14593D+00 12 -2.42987D+00 3.72222D+00 13 2.83441D-01 -3.89772D-01 9.71610D+01 14 2.89832D-01 2.28403D-02 -6.27813D+01 1.31649D+02 15 2.45961D-02 2.72623D-01 8.63427D+01 -1.20720D+02 2.09898D+02 16 -7.00376D-02 -9.15302D-02 3.91267D+00 -6.17608D+00 -1.07703D+01 8.05082D+01 17 -4.96136D-02 7.39750D-02 -7.20872D+00 6.70931D+00 1.51260D+01 -3.32812D+01 8.28614D+01 18 6.16903D-02 8.36998D-02 7.23141D+00 -8.97362D+00 -1.77664D+01 -8.17589D+01 9.34001D+01 2.70082D+02 19 1.08583D-01 3.83088D-02 3.91557D+00 1.21504D+01 2.55432D+00 3.25908D+00 9.87330D+00 -2.78166D-01 8.05066D+01 20 9.38898D-02 3.34765D-02 -4.70888D+00 -1.35695D+01 -2.46678D+00 -3.35105D+00 -1.11910D+01 -2.13826D-01 8.80252D+01 3.07072D+02 21 -2.82807D-02 -4.65692D-03 8.97517D+00 2.18792D+01 2.37446D+00 -9.43444D+00 -2.72149D+01 -2.48713D+00 6.45413D+00 2.07972D+01 22 -4.62059D-01 6.35488D-01 -3.40924D-01 -1.02789D-03 1.14773D-03 -1.87321D-01 1.74516D-01 4.39264D-01 -1.88040D-01 -4.71750D-01 23 7.73141D-01 7.90035D-01 -4.23815D-01 3.55681D-01 2.92217D-01 9.75349D-01 3.29166D-01 -1.00515D+00 -4.11966D-01 6.10100D-01 24 7.99097D-01 2.47427D-01 5.88237D-01 2.82591D-01 1.81672D-01 1.53753D-01 6.05412D-01 6.95357D-01 -8.62995D-01 -1.02541D+00 25 3.73386D-02 -5.13339D-02 4.49051D-01 6.21501D-02 -8.55164D-02 -4.31904D-01 -1.96917D-01 3.09509D-01 -4.28695D-01 -2.30778D-01 26 -5.26674D-01 -5.04895D-01 -2.74991D-03 -1.27984D-01 -2.69377D-01 -2.18082D+00 -5.43922D-01 1.56895D-01 1.23993D+00 -6.10022D-02 27 -5.06211D-01 -1.96573D-01 1.10609D-02 -2.71488D-01 4.89901D-02 -5.86970D-01 -3.93515D-01 6.09806D-02 1.89020D+00 7.15929D-03 21 22 23 24 25 26 27 ----- ----- ----- ----- ----- 21 4.58588D+01 22 -3.14652D-02 1.15549D+02 23 5.39500D-01 -7.38951D+01 1.16360D+02 24 4.81570D-01 1.01635D+02 -1.30329D+02 2.00859D+02 25 2.82654D-01 -6.77733D+00 -1.27838D+00 1.75786D+00 3.66871D+02 26 -5.50166D-01 1.40647D+01 2.20670D+00 -4.70924D-01 -3.71029D+00 3.19614D+01 27 -4.10674D-01 -1.93283D+01 -5.01082D-01 2.54072D+00 5.10340D+00 -1.36391D+01 4.08179D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -44.90 10.64 32.35 36.02 54.32 70.51 1 -0.11420 -0.00283 0.00488 -0.00203 -0.04394 0.01421 2 -0.00123 -0.00046 -0.09288 -0.12216 -0.02005 0.14962 3 0.02517 -0.00347 -0.08383 -0.14873 -0.01346 -0.09418 4 -0.11395 -0.00283 0.00516 0.00008 -0.04611 0.01658 5 -0.01504 -0.06801 -0.06777 -0.01406 0.04189 0.06356 6 0.02145 -0.05084 -0.06096 -0.02594 -0.05891 -0.05963 7 -0.11562 -0.00194 0.00780 0.02803 -0.10089 0.08109 8 -0.02777 -0.09394 -0.13248 0.09017 0.08397 0.00693 9 0.01019 -0.06895 -0.10593 0.07264 -0.07456 -0.04825 10 -0.10779 -0.00410 0.00162 -0.03984 0.03796 -0.07517 11 -0.00385 -0.11455 0.06429 -0.03607 0.06183 0.03213 12 0.02410 -0.08396 0.03715 -0.01647 -0.09880 -0.02730 13 -0.10843 -0.00183 0.00774 0.02216 -0.09193 0.06498 14 -0.01598 0.02505 -0.17600 -0.11177 -0.03258 0.18191 15 0.01071 0.01456 -0.14575 -0.15409 0.00245 -0.09669 16 -0.11158 0.04596 -0.02240 -0.10839 -0.03175 0.01865 17 0.02699 0.00923 -0.01358 -0.19647 -0.03906 0.15863 18 0.01470 0.01051 -0.12651 -0.15754 -0.00039 -0.09681 19 -0.12579 -0.05271 0.02868 0.07801 -0.00454 -0.04188 20 0.00077 0.01636 -0.10775 -0.14317 -0.03447 0.17023 21 0.04995 0.00086 0.00257 -0.23121 -0.00935 -0.11147 22 -0.11737 -0.00115 0.01008 0.05238 -0.14972 0.13796 23 -0.03404 -0.06532 -0.21009 0.10247 0.07198 0.02835 24 0.00727 -0.04862 -0.16385 0.06587 -0.05199 -0.06946 25 -0.11554 -0.00196 0.00775 0.02745 -0.09982 0.07978 26 -0.03241 -0.14265 -0.10842 0.16278 0.12905 -0.05980 27 0.00409 -0.10328 -0.08529 0.15925 -0.10882 -0.01815 7 8 9 10 11 12 Frequency 218.65 343.94 402.57 457.68 647.20 718.68 1 -0.00417 -0.08052 0.07013 -0.00051 -0.10636 -0.00063 2 -0.01020 0.08063 0.03935 -0.01870 0.00813 -0.00090 3 0.00258 -0.10923 -0.05331 -0.01437 -0.00922 -0.00076 4 -0.00306 -0.06178 0.06706 0.00008 -0.05568 -0.00055 5 0.00452 -0.03851 -0.00463 0.18541 0.08009 0.03636 6 0.00468 0.05308 0.00550 0.13454 -0.11213 0.02508 7 -0.00614 -0.04213 -0.10882 -0.00018 0.04314 0.00045 8 -0.03285 -0.04875 0.06618 -0.04962 0.05805 -0.00155 9 -0.02531 0.06713 -0.09023 -0.03669 -0.07988 -0.00198 10 -0.00043 0.08009 -0.00261 0.00031 0.04154 0.00030 11 0.01257 -0.00435 -0.04355 -0.02088 -0.04910 -0.01290 12 0.01141 0.00615 0.05995 -0.01455 0.06786 -0.00861 13 -0.00947 0.13403 0.15465 0.00020 -0.26372 -0.00238 14 0.42999 0.14250 0.05986 -0.16302 -0.03614 0.07928 15 0.32482 -0.18011 -0.08344 -0.11980 0.04089 0.05853 16 0.00698 -0.19993 0.02322 -0.26631 -0.02032 0.08685 17 -0.53904 0.12972 0.06260 -0.08287 -0.02648 0.03349 18 0.22096 -0.17480 -0.07999 -0.08835 0.03724 0.02044 19 -0.00889 -0.20375 0.02048 0.26441 -0.02009 -0.08614 20 0.03255 0.12985 0.05817 -0.10892 -0.02649 0.02943 21 -0.56506 -0.18967 -0.07947 -0.05323 0.04713 0.02656 22 -0.00966 -0.01473 -0.35472 -0.00073 0.18967 0.00242 23 -0.03217 -0.04068 -0.00780 -0.10381 0.11095 -0.60173 24 -0.02259 0.05638 0.01054 -0.07573 -0.14162 -0.43971 25 -0.00612 -0.04297 -0.10387 -0.00018 0.04126 0.00044 26 -0.06554 -0.06488 0.23203 -0.20610 -0.03384 0.49616 27 -0.05323 0.08846 -0.31675 -0.15110 0.04090 0.36216 13 14 15 16 17 18 Frequency 912.71 946.37 1020.81 1069.83 1204.21 1402.30 1 -0.00079 -0.13310 -0.04825 -0.00037 -0.05703 0.09813 2 0.00707 0.00149 -0.07352 -0.10668 0.03645 -0.00558 3 0.00522 -0.00037 0.10234 -0.07687 -0.05045 0.00812 4 0.00061 0.08142 0.05324 -0.00007 0.15284 0.02478 5 0.03189 -0.02121 -0.01147 0.08298 -0.07104 0.03207 6 0.02360 0.02786 0.01546 0.05994 0.09803 -0.04422 7 0.00057 0.11723 0.02429 0.00083 -0.06448 0.00483 8 -0.11600 -0.01069 0.04954 -0.01237 0.03567 0.00223 9 -0.08411 0.01624 -0.06797 -0.00911 -0.04912 -0.00303 10 -0.00005 -0.00329 -0.00919 0.00002 -0.00610 0.00025 11 -0.00068 0.00737 0.00176 -0.00097 0.00460 -0.00112 12 -0.00068 -0.01012 -0.00242 -0.00060 -0.00633 0.00155 13 -0.00075 -0.22774 0.47914 -0.00112 -0.34798 -0.37497 14 -0.01186 -0.02570 0.06659 0.22439 -0.04157 -0.11961 15 -0.00862 0.03169 -0.09211 0.16444 0.05715 0.16535 16 -0.03751 -0.11975 -0.35953 0.48986 -0.01176 -0.40787 17 -0.01185 -0.02349 0.15407 0.17848 -0.11459 -0.02490 18 -0.00097 0.01592 -0.11178 0.00091 0.03675 -0.16525 19 0.03541 -0.11780 -0.35952 -0.49205 -0.01461 -0.40687 20 -0.00469 -0.00758 0.05903 0.05651 0.00089 0.16402 21 -0.01098 0.02922 -0.17905 0.16870 0.12105 -0.02688 22 -0.00229 -0.31592 0.19422 -0.00090 0.27947 -0.32648 23 0.44782 -0.14060 0.10245 0.10460 0.13621 -0.10483 24 0.32750 0.18545 -0.14230 0.07693 -0.18657 0.14381 25 0.00063 0.12840 0.02928 0.00091 -0.06184 -0.01075 26 0.52424 0.29757 -0.01536 -0.10943 -0.15258 -0.20778 27 0.37721 -0.41395 0.02120 -0.08325 0.20919 0.28595 19 20 21 22 23 24 Frequency 1429.17 1467.49 1483.96 1724.38 3059.25 3123.55 1 0.09461 0.00094 0.01435 0.03066 0.04772 -0.00009 2 0.01228 0.04008 -0.02674 0.00672 0.00668 -0.07004 3 -0.01752 0.02892 0.03757 -0.00924 -0.00889 -0.05245 4 -0.07690 -0.00082 0.00379 -0.13076 0.00017 0.00008 5 -0.02494 0.01616 -0.00757 -0.09348 0.00047 -0.00062 6 0.03389 0.01197 0.01047 0.12859 -0.00063 -0.00056 7 -0.00152 -0.00016 -0.02045 0.10103 0.00099 0.00001 8 -0.01356 -0.00076 -0.01410 0.08654 -0.00209 -0.00017 9 0.01865 -0.00008 0.01938 -0.11906 0.00288 -0.00004 10 0.00105 0.00000 0.00002 0.00080 -0.00004 0.00000 11 0.00017 -0.00052 0.00026 0.00138 0.00001 0.00004 12 -0.00023 -0.00043 -0.00036 -0.00191 -0.00001 0.00004 13 -0.16996 0.00044 -0.36752 -0.07044 -0.19056 0.00419 14 -0.05155 -0.55961 -0.11795 -0.02171 0.26854 -0.01890 15 0.08175 -0.40702 0.15611 0.02892 -0.36941 -0.00175 16 -0.25736 0.33551 0.12506 0.06318 -0.18497 -0.22191 17 -0.19550 -0.24898 0.55885 0.04655 0.22211 0.23334 18 -0.05234 0.25551 -0.17650 -0.00866 0.52343 0.59515 19 -0.24982 -0.34172 0.12275 0.06318 -0.18677 0.21707 20 0.10648 0.16946 -0.00259 -0.00571 -0.56810 0.62793 21 0.17357 -0.30663 -0.58943 -0.04831 -0.05020 0.03705 22 0.43606 0.00286 0.16397 -0.20144 -0.01373 -0.00045 23 0.12607 -0.00680 0.04147 0.01111 0.01576 0.00070 24 -0.17294 -0.00647 -0.05699 -0.01482 -0.02198 -0.00049 25 0.01861 -0.00007 -0.01439 0.12070 -0.00104 0.00051 26 0.32037 0.00052 0.09009 -0.08499 0.00067 -0.00057 27 -0.44056 -0.00432 -0.12388 0.11701 -0.00097 -0.00037 25 26 27 Frequency 3147.25 3175.36 3271.35 1 0.00956 0.00015 0.00065 2 -0.05233 -0.00445 0.00134 3 0.06990 0.00610 -0.00182 4 -0.00072 0.00483 -0.00043 5 -0.00162 0.00362 0.00158 6 0.00220 -0.00498 -0.00218 7 0.00013 -0.02222 -0.08491 8 0.00413 -0.03718 0.02359 9 -0.00569 0.05114 -0.03245 10 -0.00008 -0.00009 0.00014 11 0.00009 0.00013 -0.00018 12 -0.00012 -0.00018 0.00024 13 -0.32683 -0.02227 0.00543 14 0.44225 0.02974 -0.00453 15 -0.60849 -0.04089 0.00623 16 0.10524 0.01291 -0.00613 17 -0.13072 -0.01745 0.00677 18 -0.27526 -0.03752 0.01755 19 0.11180 0.01304 -0.00625 20 0.31955 0.04118 -0.01903 21 0.04148 0.00505 -0.00114 22 0.03651 -0.36275 0.24309 23 -0.03985 0.40703 -0.28580 24 0.05493 -0.55983 0.39311 25 -0.02855 0.56512 0.76862 26 0.00142 -0.01293 -0.00607 27 -0.00196 0.01769 0.00842 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -44.895 || -0.024 -0.027 0.031 2 10.642 || 0.001 -0.065 -0.049 3 32.352 || -0.002 0.116 0.082 4 36.024 || 0.031 -0.010 -0.038 5 54.320 || -0.049 -0.058 0.080 6 70.509 || 0.036 0.005 0.015 7 218.654 || -0.027 0.042 0.068 8 343.936 || -0.187 0.006 -0.010 9 402.575 || -0.158 0.020 -0.027 10 457.676 || 0.005 -0.340 -0.259 11 647.196 || -0.371 0.503 -0.684 12 718.677 || -0.009 -0.082 -0.058 13 912.705 || 0.006 0.857 0.621 14 946.367 || -0.158 0.149 -0.192 15 1020.812 || 0.134 0.017 -0.026 16 1069.827 || -0.012 0.057 0.045 17 1204.206 || 0.643 -0.654 0.902 18 1402.296 || -0.519 0.065 -0.087 19 1429.175 || 0.168 -0.040 0.045 20 1467.493 || -0.011 0.399 0.305 21 1483.957 || 0.097 0.286 -0.411 22 1724.378 || -0.363 -0.636 0.873 23 3059.252 || -0.445 -0.018 0.029 24 3123.548 || -0.016 -0.286 -0.204 25 3147.254 || 0.016 -0.333 0.454 26 3175.360 || 0.228 -0.033 0.046 27 3271.348 || -0.239 0.072 -0.099 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -44.895 || 0.000100 0.002 0.097 0.090 2 10.642 || 0.000285 0.007 0.278 0.256 3 32.352 || 0.000878 0.020 0.856 0.788 4 36.024 || 0.000111 0.003 0.108 0.099 5 54.320 || 0.000530 0.012 0.517 0.476 6 70.509 || 0.000066 0.002 0.065 0.060 7 218.654 || 0.000309 0.007 0.301 0.277 8 343.936 || 0.001524 0.035 1.486 1.369 9 402.575 || 0.001124 0.026 1.095 1.009 10 457.676 || 0.007919 0.183 7.720 7.110 11 647.196 || 0.037188 0.858 36.252 33.387 12 718.677 || 0.000445 0.010 0.434 0.400 13 912.705 || 0.048521 1.119 47.301 43.562 14 946.367 || 0.003629 0.084 3.538 3.258 15 1020.812 || 0.000823 0.019 0.802 0.739 16 1069.827 || 0.000232 0.005 0.227 0.209 17 1204.206 || 0.071688 1.654 69.885 64.361 18 1402.296 || 0.012191 0.281 11.884 10.945 19 1429.175 || 0.001389 0.032 1.354 1.247 20 1467.493 || 0.010942 0.252 10.667 9.824 21 1483.957 || 0.011285 0.260 11.001 10.132 22 1724.378 || 0.056309 1.299 54.893 50.554 23 3059.252 || 0.008630 0.199 8.413 7.748 24 3123.548 || 0.005349 0.123 5.215 4.803 25 3147.254 || 0.013757 0.317 13.411 12.351 26 3175.360 || 0.002393 0.055 2.333 2.148 27 3271.348 || 0.003122 0.072 3.043 2.803 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:5.1107D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 4.17493D+01 2 -3.86435D-01 4.67726D+01 3 5.49970D-01 -1.88611D+00 4.79811D+01 4 -1.95411D+01 -5.86499D-01 7.84085D-01 4.98450D+01 5 -7.25275D-01 -6.16373D+00 8.49008D-02 1.01700D+01 2.60832D+01 6 1.01200D+00 9.86804D-02 -6.21645D+00 -1.40034D+01 -1.95167D+01 3.87537D+01 7 -1.61173D+00 -1.46205D+00 1.99772D+00 -2.08610D+01 -1.06810D+01 1.46840D+01 6.14171D+01 8 -3.24096D-01 5.52223D-01 2.50604D-01 -1.08806D+01 -1.46345D+01 1.41465D+01 4.75617D+00 2.82161D+01 9 4.40953D-01 2.55686D-01 3.96196D-01 1.49726D+01 1.41576D+01 -2.38153D+01 -6.53701D+00 -2.73714D+01 4.59618D+01 10 -8.16519D-01 1.00364D+00 -1.38034D+00 -3.21105D+00 1.23303D+00 -1.69689D+00 3.69994D-01 8.47639D-03 -1.19784D-02 2.18558D+00 11 2.52543D-01 -1.93591D-01 4.40166D-01 1.34085D+00 -3.00913D+00 2.25696D+00 6.40760D-01 -6.49156D-01 1.35362D+00 -1.27882D+00 12 -3.38463D-01 4.40047D-01 -4.88045D-01 -1.85073D+00 2.24878D+00 -4.46837D+00 -8.88805D-01 1.35193D+00 -1.51998D+00 1.75750D+00 13 -2.56487D+01 1.60696D+01 -2.20882D+01 -3.46111D+00 5.28212D+00 -7.25497D+00 3.29313D-01 -8.29024D-02 1.06221D-01 -1.07699D+00 14 1.66136D+01 -3.62867D+01 3.16202D+01 1.64083D-01 -4.02119D-01 -3.18668D-01 -1.62014D-01 -3.89274D-02 -7.34236D-02 -5.40472D-02 15 -2.28355D+01 3.16573D+01 -5.67927D+01 -2.44187D-01 -3.27387D-01 -1.81423D-01 2.01886D-01 -9.19588D-02 2.74495D-02 6.56684D-02 16 -2.03722D+01 9.48374D+00 2.07063D+01 -4.23982D+00 3.20157D+00 9.49559D+00 -1.05563D+00 1.54003D-01 -4.68912D-01 2.11735D-01 17 9.37725D+00 -2.27762D+01 -2.45626D+01 -3.24380D-01 1.31256D-01 8.69753D-01 -1.60780D-01 1.92437D-02 5.31749D-02 1.29526D-02 18 2.09045D+01 -2.47327D+01 -7.27002D+01 8.62526D-01 7.34947D-01 -3.76398D-01 -1.53275D-01 -3.02382D-01 3.14592D-01 -4.78141D-02 19 -2.03867D+01 -2.26131D+01 -2.60095D+00 -4.21614D+00 -1.00151D+01 -1.11813D-01 -1.04600D+00 3.97153D-01 -2.97727D-01 2.19550D-01 20 -2.27723D+01 -8.24496D+01 -5.41569D+00 -6.89531D-01 1.50707D-01 7.23919D-01 2.10931D-01 2.09828D-01 -3.78494D-01 5.24741D-02 21 -2.58067D+00 -5.32540D+00 -1.30468D+01 6.53998D-01 9.15974D-01 -4.51622D-01 1.65748D-01 2.90141D-02 7.64748D-02 -2.47262D-02 22 -9.65211D-03 -1.23840D-01 1.69159D-01 2.27882D+00 -2.19379D+00 3.02339D+00 -3.39535D+01 2.06004D+01 -2.83372D+01 1.51307D-01 23 4.58281D-01 -1.31768D+00 -1.01951D+00 2.14856D+00 -1.14264D+00 3.40720D+00 1.94068D+01 -3.36332D+01 3.43335D+01 -1.88190D-01 24 -6.60343D-01 -1.03174D+00 -6.32414D-01 -2.93800D+00 3.39912D+00 -3.35260D+00 -2.66858D+01 3.43475D+01 -5.59092D+01 2.56661D-01 25 1.55998D-01 -3.26077D-01 4.47822D-01 -4.03120D+00 7.27964D-01 -9.97552D-01 -1.00836D+02 1.13269D+00 -1.56143D+00 2.41286D-01 26 -2.09922D-01 1.93904D+00 2.13543D+00 -4.72128D+00 7.51489D-01 2.13481D-01 2.42004D+00 -1.15036D+01 2.80559D+00 -3.75106D-02 27 2.54404D-01 2.12598D+00 5.65636D-01 6.51728D+00 2.30427D-01 5.86311D-01 -3.29892D+00 2.82395D+00 -1.33424D+01 5.74320D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 2.14468D+00 12 -2.42868D+00 3.71187D+00 13 2.76733D-01 -3.69451D-01 9.73468D+01 14 3.20921D-01 -1.38306D-02 -6.28126D+01 1.31518D+02 15 -3.64744D-04 3.22256D-01 8.64021D+01 -1.20473D+02 2.09639D+02 16 -1.02385D-01 -4.45191D-02 3.97437D+00 -6.03614D+00 -1.07705D+01 8.05723D+01 17 -5.28206D-03 2.19913D-02 -7.18664D+00 6.55510D+00 1.52869D+01 -3.31788D+01 8.27669D+01 18 7.08434D-02 9.71313D-02 7.07489D+00 -8.95652D+00 -1.78490D+01 -8.17195D+01 9.33494D+01 2.70153D+02 19 6.97800D-02 9.29259D-02 3.94969D+00 1.21370D+01 2.51439D+00 3.22311D+00 9.88055D+00 -1.94059D-01 8.05468D+01 20 1.06037D-01 2.78439D-02 -4.49592D+00 -1.36218D+01 -2.35528D+00 -3.21653D+00 -1.12230D+01 -3.06591D-01 8.80184D+01 3.07111D+02 21 -4.87901D-02 1.79542D-02 8.91093D+00 2.19584D+01 2.32554D+00 -9.44759D+00 -2.72036D+01 -2.38114D+00 6.42483D+00 2.07757D+01 22 -4.53405D-01 6.29878D-01 -1.68389D-01 -2.30432D-01 3.16168D-01 -7.60443D-02 1.61979D-02 3.05726D-01 -1.20945D-01 -2.83674D-01 23 7.85742D-01 8.10589D-01 -3.85040D-01 3.90752D-01 1.46250D-01 1.01116D+00 4.26199D-01 -1.03218D+00 -3.86701D-01 5.54046D-01 24 8.02511D-01 2.66428D-01 5.05384D-01 1.60843D-01 2.60571D-01 1.01388D-01 4.94627D-01 6.64768D-01 -8.85888D-01 -1.00818D+00 25 3.28571D-02 -4.02847D-02 5.52271D-01 -7.38487D-02 9.37964D-02 -3.71591D-01 -2.90881D-01 2.33704D-01 -3.87307D-01 -1.01052D-01 26 -5.49114D-01 -4.83733D-01 -1.40717D-01 1.20063D-03 -3.92844D-01 -2.28028D+00 -4.21253D-01 3.79349D-01 1.15691D+00 -1.86235D-01 27 -4.95805D-01 -2.20696D-01 1.68856D-01 -3.64388D-01 2.27199D-01 -4.98963D-01 -4.85101D-01 -8.54869D-02 1.98143D+00 2.25966D-01 21 22 23 24 25 26 27 ----- ----- ----- ----- ----- 21 4.59571D+01 22 3.26356D-02 1.15571D+02 23 4.72203D-01 -7.38596D+01 1.16294D+02 24 6.45683D-01 1.01578D+02 -1.30520D+02 2.00906D+02 25 3.01159D-01 -6.76576D+00 -1.23203D+00 1.68805D+00 3.66871D+02 26 -6.00115D-01 1.39411D+01 2.25135D+00 -5.44122D-01 -3.79098D+00 3.20002D+01 27 -3.38621D-01 -1.91783D+01 -5.52349D-01 2.62664D+00 5.20542D+00 -1.37791D+01 4.09349D+01 center of mass -------------- x = 0.11241979 y = -0.08313461 z = 0.11433383 moments of inertia (a.u.) ------------------ 314.262508160709 44.819045028919 -61.638752226833 44.819045028919 438.722793937675 144.181183213497 -61.638752226833 144.181183213497 345.270467237505 Rotational Constants -------------------- A= 0.312457 cm-1 ( 0.449545 K) B= 0.166286 cm-1 ( 0.239243 K) C= 0.110752 cm-1 ( 0.159343 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 44.626 kcal/mol ( 0.071116 au) Thermal correction to Energy = 47.598 kcal/mol ( 0.075853 au) Thermal correction to Enthalpy = 48.190 kcal/mol ( 0.076796 au) Total Entropy = 70.066 cal/mol-K - Translational = 38.883 cal/mol-K (mol. weight = 76.0080) - Rotational = 25.131 cal/mol-K (symmetry # = 1) - Vibrational = 6.052 cal/mol-K Cv (constant volume heat capacity) = 16.072 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 10.114 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 1 0.02705 0.05008 -0.00226 -0.10041 -0.02292 -0.02308 2 -0.11569 0.18011 0.02197 0.02770 0.01164 -0.00095 3 -0.18459 -0.04525 -0.03246 -0.03506 -0.02299 0.03165 4 0.02987 0.05506 -0.00347 -0.09849 -0.02563 -0.02531 5 -0.04802 0.04979 0.06214 0.01064 0.04938 -0.06416 6 -0.07629 -0.03551 -0.02860 -0.00705 -0.05234 -0.06109 7 0.06547 0.11801 -0.01874 -0.07415 -0.05984 -0.05350 8 -0.01955 -0.02014 0.03712 0.00096 0.12294 -0.15834 9 -0.02662 -0.03513 -0.05922 0.00572 -0.02670 -0.15251 10 -0.02041 -0.03384 0.01810 -0.13286 0.02269 0.01449 11 -0.00458 -0.01103 0.15136 0.00348 -0.01367 -0.00248 12 -0.01298 -0.02362 0.02266 0.00943 -0.12868 -0.04136 13 0.05923 0.10698 -0.01607 -0.07841 -0.05385 -0.04856 14 -0.14010 0.21256 -0.03296 0.03144 0.05366 -0.04332 15 -0.21971 -0.05235 -0.06495 -0.04421 0.02425 0.01459 16 -0.06087 0.07798 -0.01808 -0.11400 -0.01071 0.04955 17 -0.12673 0.21785 0.06118 0.03322 -0.05749 0.08315 18 -0.21269 -0.05043 -0.05448 -0.04237 0.01001 0.02400 19 0.08011 -0.03947 0.02852 -0.11067 -0.00163 -0.06812 20 -0.13239 0.21057 0.00735 0.03163 0.00881 0.00706 21 -0.20491 -0.04042 0.01956 -0.04019 -0.08117 0.12865 22 0.09647 0.17283 -0.03204 -0.05295 -0.08963 -0.07804 23 -0.04656 0.01779 -0.01804 0.00544 0.16171 -0.19618 24 -0.06602 -0.04249 -0.09085 -0.00454 0.02049 -0.16438 25 0.06473 0.11671 -0.01843 -0.07465 -0.05913 -0.05291 26 0.03009 -0.11452 0.07000 -0.01135 0.14593 -0.19921 27 0.05250 -0.02768 -0.05377 0.02619 -0.05133 -0.21628 7 8 9 10 11 12 P.Frequency 219.26 345.33 400.98 458.04 646.52 716.61 1 -0.00002 -0.08816 0.07106 -0.00027 -0.10434 -0.00029 2 -0.00166 0.07608 0.03826 -0.01932 0.00527 0.00011 3 0.00040 -0.10466 -0.05250 -0.01493 -0.00695 0.00001 4 0.00077 -0.06707 0.06592 0.00006 -0.05407 -0.00025 5 0.00713 -0.03906 -0.00617 0.18564 0.08067 0.03494 6 0.00338 0.05278 0.00668 0.13485 -0.11242 0.02489 7 0.00090 -0.04876 -0.11070 -0.00056 0.04316 0.00012 8 -0.03446 -0.04849 0.06435 -0.04882 0.05946 -0.00071 9 -0.02696 0.06619 -0.08793 -0.03618 -0.08075 -0.00082 10 -0.00059 0.08038 -0.00159 0.00033 0.04160 0.00013 11 0.01430 -0.00412 -0.04461 -0.02116 -0.04933 -0.01284 12 0.01095 0.00611 0.06153 -0.01464 0.06786 -0.00906 13 -0.00318 0.12200 0.15755 0.00062 -0.26377 -0.00117 14 0.43924 0.13570 0.06049 -0.16264 -0.03713 0.08219 15 0.32230 -0.17548 -0.08201 -0.11972 0.04513 0.06017 16 0.01182 -0.20471 0.02321 -0.26505 -0.01913 0.08720 17 -0.52913 0.12518 0.06054 -0.08316 -0.02990 0.03147 18 0.21862 -0.16873 -0.07981 -0.08872 0.03944 0.02215 19 -0.00856 -0.20690 0.01999 0.26389 -0.01947 -0.08670 20 0.04230 0.12338 0.05838 -0.10922 -0.02846 0.03084 21 -0.56651 -0.18216 -0.08079 -0.05333 0.04705 0.02372 22 0.00012 -0.02112 -0.35307 -0.00137 0.18997 0.00095 23 -0.02995 -0.04033 -0.00834 -0.10673 0.10840 -0.60332 24 -0.02319 0.05568 0.01187 -0.07777 -0.14545 -0.43953 25 0.00080 -0.04949 -0.10560 -0.00055 0.04119 0.00011 26 -0.07343 -0.06447 0.22842 -0.20323 -0.03234 0.49559 27 -0.05512 0.08838 -0.31158 -0.14957 0.04206 0.36119 13 14 15 16 17 18 P.Frequency 911.52 952.91 1019.87 1071.31 1204.07 1402.36 1 -0.00081 -0.13398 -0.04552 -0.00056 -0.05690 0.09686 2 -0.00714 -0.00151 -0.07456 0.10583 0.03676 -0.00593 3 -0.00499 0.00192 0.10175 0.07721 -0.05075 0.00874 4 0.00068 0.08310 0.05315 0.00054 0.15263 0.02649 5 -0.03270 -0.01973 -0.01137 -0.08297 -0.07108 0.03246 6 -0.02324 0.02773 0.01623 -0.05978 0.09797 -0.04474 7 0.00067 0.11576 0.02006 0.00005 -0.06497 0.00383 8 0.11623 -0.00988 0.04983 0.01249 0.03549 0.00166 9 0.08463 0.01225 -0.06887 0.00872 -0.04887 -0.00223 10 -0.00007 -0.00323 -0.00934 -0.00003 -0.00603 0.00021 11 0.00089 0.00717 0.00192 0.00092 0.00463 -0.00107 12 0.00041 -0.00994 -0.00267 0.00059 -0.00637 0.00145 13 -0.00049 -0.21684 0.48258 0.00211 -0.35292 -0.37315 14 0.01201 -0.02416 0.06878 -0.22458 -0.04292 -0.12164 15 0.00866 0.03146 -0.09169 -0.16467 0.05815 0.16304 16 0.03497 -0.12601 -0.35497 -0.49310 -0.00800 -0.40177 17 0.01133 -0.02032 0.15342 -0.17869 -0.11518 -0.01936 18 0.00118 0.01300 -0.11099 -0.00186 0.03819 -0.16443 19 -0.03723 -0.12759 -0.35766 0.49121 -0.00988 -0.40212 20 0.00476 -0.00614 0.05796 -0.05710 -0.00044 0.16258 21 0.01012 0.02582 -0.17786 -0.16958 0.12169 -0.03385 22 -0.00194 -0.31754 0.19981 0.00039 0.27595 -0.33222 23 -0.44655 -0.13244 0.10665 -0.10269 0.13516 -0.10640 24 -0.32291 0.18766 -0.14537 -0.07528 -0.18496 0.14597 25 0.00072 0.12759 0.02475 0.00010 -0.06224 -0.01250 26 -0.52203 0.30475 -0.02359 0.11010 -0.15121 -0.21365 27 -0.38302 -0.41178 0.03370 0.07938 0.20781 0.29421 19 20 21 22 23 24 P.Frequency 1429.26 1467.39 1484.71 1724.24 3059.76 3123.34 1 0.09518 -0.00003 0.01459 0.03093 0.04775 0.00014 2 0.01256 -0.04070 -0.02617 0.00681 0.00615 0.07067 3 -0.01765 -0.02841 0.03805 -0.00935 -0.00881 0.05168 4 -0.07559 0.00068 0.00324 -0.13098 0.00008 -0.00003 5 -0.02412 -0.01618 -0.00727 -0.09339 0.00042 0.00065 6 0.03296 -0.01180 0.01067 0.12848 -0.00058 0.00049 7 -0.00137 -0.00045 -0.02088 0.10065 0.00035 -0.00005 8 -0.01363 0.00032 -0.01475 0.08669 -0.00176 0.00011 9 0.01876 0.00068 0.02025 -0.11927 0.00243 0.00011 10 0.00100 -0.00001 0.00001 0.00077 -0.00002 -0.00000 11 0.00015 0.00053 0.00028 0.00141 0.00002 -0.00005 12 -0.00019 0.00042 -0.00041 -0.00194 -0.00003 -0.00004 13 -0.17135 -0.00930 -0.36543 -0.07394 -0.19271 -0.00146 14 -0.05381 0.55699 -0.12724 -0.02268 0.26987 0.01531 15 0.08153 0.41076 0.14829 0.03095 -0.37166 0.00690 16 -0.26661 -0.33450 0.12945 0.06029 -0.18550 0.21975 17 -0.20175 0.25785 0.55251 0.04924 0.22204 -0.23085 18 -0.05362 -0.25902 -0.17176 -0.01103 0.52501 -0.59013 19 -0.26204 0.34170 0.11531 0.06033 -0.18524 -0.21923 20 0.11081 -0.16872 0.00078 -0.00448 -0.56457 -0.63352 21 0.17803 0.29712 -0.59324 -0.05069 -0.04948 -0.03789 22 0.42989 0.00022 0.17107 -0.20163 -0.01225 -0.00009 23 0.12349 0.00722 0.04249 0.01062 0.01281 -0.00003 24 -0.17021 0.00541 -0.05902 -0.01452 -0.01785 -0.00025 25 0.01862 -0.00036 -0.01443 0.12099 0.00271 0.00042 26 0.31582 0.00166 0.09534 -0.08307 0.00169 0.00030 27 -0.43487 0.00176 -0.13117 0.11416 -0.00205 0.00030 25 26 27 P.Frequency 3146.25 3175.71 3271.62 1 0.00942 0.00025 0.00040 2 -0.05165 -0.00476 0.00155 3 0.07054 0.00645 -0.00215 4 -0.00093 0.00482 -0.00039 5 -0.00172 0.00357 0.00173 6 0.00235 -0.00490 -0.00238 7 -0.00026 -0.02214 -0.08506 8 0.00449 -0.03712 0.02351 9 -0.00618 0.05106 -0.03234 10 -0.00008 -0.00009 0.00013 11 0.00009 0.00013 -0.00018 12 -0.00013 -0.00018 0.00025 13 -0.32616 -0.02415 0.00850 14 0.44091 0.03292 -0.00900 15 -0.60631 -0.04526 0.01233 16 0.10843 0.01327 -0.00575 17 -0.13447 -0.01737 0.00583 18 -0.28339 -0.03790 0.01614 19 0.11007 0.01355 -0.00574 20 0.31471 0.04222 -0.01686 21 0.04140 0.00482 -0.00068 22 0.03967 -0.36202 0.24316 23 -0.04397 0.40676 -0.28601 24 0.06075 -0.55942 0.39334 25 -0.02736 0.56561 0.76820 26 0.00153 -0.01287 -0.00657 27 -0.00211 0.01762 0.00904 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.035 -0.056 -0.072 2 -0.000 || 0.036 0.062 0.017 3 0.000 || -0.017 -0.112 -0.022 4 0.000 || -0.002 -0.022 0.022 5 0.000 || -0.026 0.024 0.102 6 0.000 || 0.030 0.038 -0.022 7 219.262 || -0.029 0.041 0.066 8 345.332 || -0.193 0.009 -0.015 9 400.975 || -0.154 0.016 -0.022 10 458.044 || 0.006 -0.342 -0.260 11 646.525 || -0.369 0.501 -0.687 12 716.612 || -0.007 -0.086 -0.056 13 911.517 || 0.003 0.859 0.616 14 952.907 || -0.159 0.135 -0.195 15 1019.865 || 0.139 0.014 -0.017 16 1071.314 || 0.012 -0.056 -0.045 17 1204.065 || 0.643 -0.654 0.903 18 1402.359 || -0.513 0.066 -0.091 19 1429.256 || 0.176 -0.038 0.045 20 1467.390 || -0.012 0.405 0.297 21 1484.706 || 0.099 0.282 -0.422 22 1724.237 || -0.366 -0.634 0.870 23 3059.756 || 0.443 0.015 -0.028 24 3123.342 || 0.018 0.290 0.198 25 3146.246 || 0.011 -0.330 0.456 26 3175.713 || 0.229 -0.035 0.049 27 3271.618 || -0.242 0.074 -0.103 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000412 0.010 0.402 0.370 2 -0.000 || 0.000232 0.005 0.226 0.208 3 0.000 || 0.000578 0.013 0.564 0.519 4 0.000 || 0.000043 0.001 0.042 0.039 5 0.000 || 0.000505 0.012 0.492 0.454 6 0.000 || 0.000123 0.003 0.120 0.111 7 219.262 || 0.000298 0.007 0.290 0.267 8 345.332 || 0.001624 0.037 1.583 1.458 9 400.975 || 0.001059 0.024 1.033 0.951 10 458.044 || 0.007988 0.184 7.788 7.172 11 646.525 || 0.037237 0.859 36.301 33.431 12 716.612 || 0.000464 0.011 0.453 0.417 13 911.517 || 0.048425 1.117 47.207 43.476 14 952.907 || 0.003524 0.081 3.436 3.164 15 1019.865 || 0.000855 0.020 0.833 0.767 16 1071.314 || 0.000230 0.005 0.224 0.206 17 1204.065 || 0.071817 1.657 70.011 64.477 18 1402.359 || 0.011950 0.276 11.649 10.728 19 1429.256 || 0.001496 0.035 1.458 1.343 20 1467.390 || 0.010924 0.252 10.650 9.808 21 1484.706 || 0.011602 0.268 11.311 10.416 22 1724.237 || 0.056043 1.293 54.633 50.314 23 3059.756 || 0.008542 0.197 8.327 7.669 24 3123.342 || 0.005354 0.124 5.220 4.807 25 3146.246 || 0.013741 0.317 13.396 12.337 26 3175.713 || 0.002429 0.056 2.368 2.181 27 3271.618 || 0.003240 0.075 3.158 2.909 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 80.9s wall: 80.9s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.06866297 0.39765514 -0.54688669 2.096 2 -0.26523692 0.49479264 -0.68047881 1.635 3 1.10894701 1.72277832 -2.36930718 1.635 4 1.23983043 -1.23924938 1.70431781 1.750 5 -3.89237312 1.50766073 -2.07345402 1.172 6 -3.73862291 1.14056405 1.25745164 1.172 7 -3.73862233 -1.54783035 -0.69734638 1.172 8 0.17160421 2.79202971 -3.83983022 1.172 9 3.14978216 1.69735540 -2.33434509 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 92, 0 ) 0 2 ( 20, 0 ) 0 3 ( 56, 0 ) 0 4 ( 96, 0 ) 0 5 ( 30, 0 ) 0 6 ( 30, 0 ) 0 7 ( 29, 0 ) 0 8 ( 65, 0 ) 0 9 ( 64, 0 ) 0 number of -cosmo- surface points = 482 molecular surface = 102.332 angstrom**2 molecular volume = 58.647 angstrom**3 G(cav/disp) = 1.372 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 1.635 3 6.000 1.635 4 17.000 1.750 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 8 1.000 1.172 9 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 9 No. of electrons : 40 Alpha electrons : 20 Beta electrons : 20 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 174 number of shells: 78 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 460 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C3Cl1H5 charge=0 mult=1 Time after variat. SCF: 98.2 Time prior to 1st pass: 98.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840090 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -577.2620303499 -7.27D+02 4.40D-08 1.79D-11 98.5 d= 0,ls=0.0,diis 2 -577.2620303498 4.21D-12 2.71D-08 3.67D-11 98.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96838130 Stack Space remaining (MW): 96.85 96846484 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -577.2662674840 -4.24D-03 1.52D-03 1.60D-03 99.2 d= 0,ls=0.0,diis 2 -577.2668283391 -5.61D-04 3.66D-04 3.15D-04 99.6 d= 0,ls=0.0,diis 3 -577.2668651597 -3.68D-05 8.35D-05 9.79D-05 100.0 d= 0,ls=0.0,diis 4 -577.2668759595 -1.08D-05 3.02D-05 1.90D-05 100.4 d= 0,ls=0.0,diis 5 -577.2668780613 -2.10D-06 9.56D-06 1.71D-06 100.7 d= 0,ls=0.0,diis 6 -577.2668782668 -2.05D-07 1.56D-06 3.33D-08 101.1 Total DFT energy = -577.266878266774 One electron energy = -1089.078926282543 Coulomb energy = 408.149121885734 Exchange-Corr. energy = -46.070988019883 Nuclear repulsion energy = 149.407225799361 COSMO energy = 0.326688350556 Numeric. integr. density = 39.999996936857 Total iterative time = 2.8s COSMO solvation results ----------------------- gas phase energy = -577.262030349849 sol phase energy = -577.266878266774 (electrostatic) solvation energy = 0.004847916925 ( 3.04 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017392D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.653836 4 Cl s 88 0.411801 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.030104D+01 MO Center= -1.4D-01, 2.6D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565136 2 C s 31 0.455228 2 C s 39 0.057618 2 C s 43 -0.051026 2 C s 72 0.028471 3 C s Vector 3 Occ=2.000000D+00 E=-1.023077D+01 MO Center= -1.6D+00, 2.1D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565104 1 C s 2 0.455027 1 C s 10 0.052191 1 C s 6 0.029562 1 C s Vector 4 Occ=2.000000D+00 E=-1.022716D+01 MO Center= 5.9D-01, 9.1D-01, -1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564996 3 C s 60 0.455119 3 C s 68 0.049284 3 C s 64 0.031094 3 C s Vector 5 Occ=2.000000D+00 E=-9.549036D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609821 4 Cl s 90 0.503274 4 Cl s 89 -0.328078 4 Cl s 88 -0.121794 4 Cl s Vector 6 Occ=2.000000D+00 E=-7.285297D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.886133 4 Cl pz 95 -0.644259 4 Cl py 94 0.561088 4 Cl px 99 0.237930 4 Cl pz 98 -0.172986 4 Cl py 97 0.150653 4 Cl px 102 0.039040 4 Cl pz 101 -0.028384 4 Cl py Vector 7 Occ=2.000000D+00 E=-7.276670D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.995851 4 Cl py 96 0.724446 4 Cl pz 98 0.267321 4 Cl py 99 0.194467 4 Cl pz 101 0.043012 4 Cl py 102 0.031290 4 Cl pz Vector 8 Occ=2.000000D+00 E=-7.276179D+00 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.096115 4 Cl px 96 -0.453613 4 Cl pz 95 0.330713 4 Cl py 97 0.294232 4 Cl px 99 -0.121765 4 Cl pz 98 0.088775 4 Cl py 100 0.047292 4 Cl px Vector 9 Occ=2.000000D+00 E=-9.131625D-01 MO Center= 2.5D-01, -2.0D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.528883 4 Cl s 91 -0.297474 4 Cl s 35 0.288308 2 C s 93 0.204551 4 Cl s 90 -0.161400 4 Cl s 109 0.143025 4 Cl s 14 -0.141076 1 C s 64 0.120691 3 C s 6 0.119107 1 C s 31 -0.102671 2 C s Vector 10 Occ=2.000000D+00 E=-7.954582D-01 MO Center= -1.4D-01, 1.3D-01, -1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.440470 4 Cl s 91 -0.244527 4 Cl s 6 -0.228140 1 C s 35 -0.226956 2 C s 64 -0.226343 3 C s 93 0.192049 4 Cl s 14 -0.142958 1 C s 90 -0.132744 4 Cl s 109 0.125737 4 Cl s 68 -0.093385 3 C s Vector 11 Occ=2.000000D+00 E=-7.309696D-01 MO Center= -6.3D-01, 4.3D-01, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.335840 1 C s 64 -0.318419 3 C s 36 -0.126461 2 C px 72 -0.124362 3 C s 2 -0.122282 1 C s 10 0.111648 1 C s 60 0.112055 3 C s 68 -0.098355 3 C s 32 -0.087216 2 C px 1 -0.081491 1 C s Vector 12 Occ=2.000000D+00 E=-5.678010D-01 MO Center= 1.8D-02, 3.4D-01, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.327969 2 C s 64 -0.207911 3 C s 92 -0.194300 4 Cl s 93 -0.163699 4 Cl s 105 -0.139152 4 Cl pz 6 -0.120246 1 C s 7 0.119023 1 C px 91 0.113496 4 Cl s 39 0.112571 2 C s 156 -0.107351 8 H s Vector 13 Occ=2.000000D+00 E=-4.971296D-01 MO Center= 1.1D-01, 3.3D-01, -4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.193647 3 C px 166 0.179470 9 H s 105 -0.164372 4 Cl pz 93 -0.150566 4 Cl s 61 0.140232 3 C px 38 0.122509 2 C pz 104 0.119461 4 Cl py 165 0.113628 9 H s 92 -0.110404 4 Cl s 96 0.104205 4 Cl pz Vector 14 Occ=2.000000D+00 E=-4.716008D-01 MO Center= -3.0D-01, 5.5D-01, -7.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.233992 3 C s 36 0.178517 2 C px 67 0.174250 3 C pz 103 0.164007 4 Cl px 156 -0.162545 8 H s 7 -0.161466 1 C px 66 -0.126717 3 C py 32 0.122556 2 C px 63 0.122562 3 C pz 14 -0.121511 1 C s Vector 15 Occ=2.000000D+00 E=-4.521113D-01 MO Center= -1.2D+00, 7.3D-02, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.203653 1 C py 136 0.176476 6 H s 146 -0.176480 7 H s 9 0.148097 1 C pz 4 0.140364 1 C py 37 0.127406 2 C py 104 0.125594 4 Cl py 12 0.121396 1 C py 135 0.116400 6 H s 145 -0.116387 7 H s Vector 16 Occ=2.000000D+00 E=-4.047187D-01 MO Center= -1.1D+00, 2.9D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.210129 5 H s 9 0.200755 1 C pz 8 -0.145961 1 C py 5 0.140626 1 C pz 125 -0.137259 5 H s 13 0.131060 1 C pz 105 0.130150 4 Cl pz 136 0.122196 6 H s 146 0.122234 7 H s 65 -0.119497 3 C px Vector 17 Occ=2.000000D+00 E=-3.899833D-01 MO Center= 2.0D-01, 4.3D-01, -5.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.217609 4 Cl pz 65 0.171962 3 C px 7 0.161556 1 C px 156 -0.160616 8 H s 104 -0.158276 4 Cl py 36 -0.153548 2 C px 166 0.150172 9 H s 96 -0.138733 4 Cl pz 61 0.118573 3 C px 69 0.117278 3 C px Vector 18 Occ=2.000000D+00 E=-3.694296D-01 MO Center= 4.2D-02, -3.4D-01, 4.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.375293 4 Cl py 105 0.272885 4 Cl pz 95 -0.225664 4 Cl py 107 0.223291 4 Cl py 96 -0.164095 4 Cl pz 101 0.164702 4 Cl py 108 0.162270 4 Cl pz 102 0.119768 4 Cl pz 8 -0.115258 1 C py 136 -0.112009 6 H s Vector 19 Occ=2.000000D+00 E=-3.349184D-01 MO Center= 4.7D-01, -5.2D-01, 7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.660602 3 C s 103 0.497236 4 Cl px 14 -0.336351 1 C s 106 0.336723 4 Cl px 94 -0.302000 4 Cl px 44 -0.277498 2 C px 43 -0.249776 2 C s 100 0.224694 4 Cl px 46 0.214233 2 C pz 105 -0.185995 4 Cl pz Vector 20 Occ=2.000000D+00 E=-2.761410D-01 MO Center= 2.7D-01, 3.1D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.243019 4 Cl py 66 -0.216279 3 C py 70 -0.190775 3 C py 107 0.182983 4 Cl py 37 -0.181242 2 C py 105 0.176741 4 Cl pz 67 -0.157294 3 C pz 41 -0.156404 2 C py 95 -0.143801 4 Cl py 62 -0.138727 3 C py Vector 21 Occ=0.000000D+00 E=-9.566339D-03 MO Center= 2.0D-01, 5.6D-01, -7.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.652319 2 C py 74 -0.576245 3 C py 46 0.472161 2 C pz 138 -0.426919 6 H s 148 0.424754 7 H s 75 -0.419977 3 C pz 41 0.377629 2 C py 70 -0.301839 3 C py 42 0.274039 2 C pz 37 0.241966 2 C py Vector 22 Occ=0.000000D+00 E= 1.981683D-03 MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.852988 1 C s 43 -3.136893 2 C s 109 1.440394 4 Cl s 138 -1.121770 6 H s 148 -1.123464 7 H s 168 -0.997111 9 H s 72 0.972039 3 C s 128 -0.825968 5 H s 158 -0.774234 8 H s 46 -0.630464 2 C pz Vector 23 Occ=0.000000D+00 E= 2.061334D-02 MO Center= 2.0D-01, -2.5D-01, 3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.689076 2 C s 109 -2.696289 4 Cl s 168 -1.280962 9 H s 158 1.171738 8 H s 138 -0.977959 6 H s 148 -0.978105 7 H s 112 0.910741 4 Cl pz 14 0.812308 1 C s 73 0.781607 3 C px 39 0.754572 2 C s Vector 24 Occ=0.000000D+00 E= 2.764935D-02 MO Center= 5.3D-01, 5.9D-01, -8.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.717614 1 C s 109 -4.372585 4 Cl s 44 4.333696 2 C px 168 3.856691 9 H s 43 -3.233258 2 C s 73 -2.790730 3 C px 46 2.432963 2 C pz 45 -1.768961 2 C py 72 -1.451937 3 C s 128 -1.366493 5 H s Vector 25 Occ=0.000000D+00 E= 3.303412D-02 MO Center= -2.1D-01, 6.2D-01, -8.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.692667 1 C s 43 -7.793858 2 C s 44 5.991098 2 C px 72 5.779895 3 C s 109 -5.666656 4 Cl s 158 -4.252324 8 H s 46 4.015025 2 C pz 73 -4.020203 3 C px 45 -2.918539 2 C py 168 2.226315 9 H s Vector 26 Occ=0.000000D+00 E= 4.838515D-02 MO Center= -1.9D+00, -3.7D-01, 5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.444111 6 H s 148 -3.442441 7 H s 16 -1.105452 1 C py 17 -0.809756 1 C pz 45 0.344344 2 C py 46 0.261909 2 C pz 137 -0.233613 6 H s 147 0.233437 7 H s 70 -0.153777 3 C py 107 -0.118915 4 Cl py Vector 27 Occ=0.000000D+00 E= 5.856172D-02 MO Center= -7.3D-01, 6.9D-01, -9.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.501516 2 C s 14 -7.620550 1 C s 158 -4.246449 8 H s 168 3.690087 9 H s 128 3.513111 5 H s 72 -3.069460 3 C s 15 -2.283322 1 C px 75 -1.572022 3 C pz 44 -1.404946 2 C px 73 -1.383604 3 C px Vector 28 Occ=0.000000D+00 E= 6.530209D-02 MO Center= -6.5D-01, 7.5D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.844114 2 C s 72 -15.899569 3 C s 14 -7.627180 1 C s 46 -6.129078 2 C pz 109 5.458682 4 Cl s 45 4.456863 2 C py 73 3.552748 3 C px 128 -2.928142 5 H s 15 -2.425814 1 C px 158 2.224918 8 H s Vector 29 Occ=0.000000D+00 E= 8.220553D-02 MO Center= -7.9D-01, -2.0D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.592337 3 C s 46 5.618253 2 C pz 14 -5.472601 1 C s 109 -4.531743 4 Cl s 45 -4.086864 2 C py 128 -3.655133 5 H s 17 -3.168890 1 C pz 44 -2.575978 2 C px 16 2.311194 1 C py 73 -2.146008 3 C px Vector 30 Occ=0.000000D+00 E= 8.984346D-02 MO Center= 7.4D-02, 7.5D-01, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.340475 6 H s 148 -2.336114 7 H s 16 -1.378611 1 C py 74 -1.129997 3 C py 17 -1.006137 1 C pz 75 -0.818185 3 C pz 45 0.795590 2 C py 46 0.583908 2 C pz 137 0.480075 6 H s 147 -0.478399 7 H s Vector 31 Occ=0.000000D+00 E= 9.319722D-02 MO Center= -1.7D-01, -1.7D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.619798 1 C py 17 1.186947 1 C pz 111 -1.081219 4 Cl py 112 -0.786452 4 Cl pz 138 -0.775792 6 H s 148 0.767532 7 H s 137 -0.594862 6 H s 147 0.592655 7 H s 45 -0.582921 2 C py 107 0.466464 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.086888D-01 MO Center= 4.2D-01, 3.0D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 26.425050 1 C s 72 -19.512721 3 C s 44 16.776307 2 C px 158 -7.785204 8 H s 15 7.452617 1 C px 43 -6.207184 2 C s 75 -6.185394 3 C pz 168 4.971942 9 H s 46 -4.945241 2 C pz 74 4.496007 3 C py Vector 33 Occ=0.000000D+00 E= 1.151037D-01 MO Center= -3.4D-01, 4.1D-02, -5.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.199606 2 C s 72 -22.496500 3 C s 14 -5.416715 1 C s 44 5.311058 2 C px 109 -5.329009 4 Cl s 75 -4.662915 3 C pz 73 3.951486 3 C px 128 3.780238 5 H s 74 3.392224 3 C py 46 -2.906140 2 C pz Vector 34 Occ=0.000000D+00 E= 1.308031D-01 MO Center= -1.7D+00, 1.4D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.845729 1 C s 138 -3.935129 6 H s 148 -3.888409 7 H s 44 3.294737 2 C px 72 2.264216 3 C s 168 -2.249965 9 H s 109 -2.137014 4 Cl s 39 -1.447886 2 C s 75 -1.261688 3 C pz 128 -1.251488 5 H s Vector 35 Occ=0.000000D+00 E= 1.331374D-01 MO Center= -5.1D-01, 1.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -4.934569 7 H s 138 4.897686 6 H s 16 -4.331141 1 C py 17 -3.139487 1 C pz 45 1.910018 2 C py 46 1.417564 2 C pz 111 -1.423842 4 Cl py 147 -1.322457 7 H s 137 1.315091 6 H s 112 -1.038959 4 Cl pz Vector 36 Occ=0.000000D+00 E= 1.376355D-01 MO Center= -3.3D-01, 2.3D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.080302 1 C s 72 -11.556215 3 C s 44 5.922262 2 C px 15 5.319206 1 C px 75 -3.410376 3 C pz 43 -2.619480 2 C s 74 2.477938 3 C py 109 -2.106412 4 Cl s 73 1.976585 3 C px 10 -1.617288 1 C s Vector 37 Occ=0.000000D+00 E= 1.500877D-01 MO Center= 7.0D-01, 3.3D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.593594 3 C s 43 -11.505792 2 C s 44 -9.768436 2 C px 14 -8.329253 1 C s 109 7.182622 4 Cl s 75 6.064208 3 C pz 168 -5.152077 9 H s 74 -4.417557 3 C py 73 4.126304 3 C px 46 -4.100210 2 C pz Vector 38 Occ=0.000000D+00 E= 1.557564D-01 MO Center= -2.0D-01, 2.3D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.704349 2 C py 46 3.452467 2 C pz 74 -2.172690 3 C py 75 -1.579925 3 C pz 111 -1.400293 4 Cl py 138 -1.226108 6 H s 148 1.189985 7 H s 16 -1.068339 1 C py 112 -0.996847 4 Cl pz 17 -0.766165 1 C pz Vector 39 Occ=0.000000D+00 E= 1.570475D-01 MO Center= 1.2D+00, 8.1D-01, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.204979 4 Cl s 168 -7.723246 9 H s 73 6.802163 3 C px 14 -5.000940 1 C s 44 -3.825499 2 C px 46 -3.531933 2 C pz 128 3.357627 5 H s 45 2.621703 2 C py 72 2.505820 3 C s 15 2.411575 1 C px Vector 40 Occ=0.000000D+00 E= 1.610203D-01 MO Center= -8.6D-01, 1.0D+00, -1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.124217 2 C s 72 -12.103647 3 C s 14 -10.618617 1 C s 44 -9.423819 2 C px 73 9.227962 3 C px 158 7.516070 8 H s 46 -7.435431 2 C pz 109 6.015064 4 Cl s 45 5.399232 2 C py 168 -5.071633 9 H s Vector 41 Occ=0.000000D+00 E= 1.682732D-01 MO Center= -3.9D-01, 5.7D-01, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.391938 2 C s 72 -17.754223 3 C s 158 -9.761481 8 H s 128 9.645501 5 H s 44 8.320549 2 C px 75 -7.689876 3 C pz 17 5.580066 1 C pz 74 5.591389 3 C py 46 -5.414865 2 C pz 16 -4.060000 1 C py Vector 42 Occ=0.000000D+00 E= 1.910587D-01 MO Center= -8.4D-01, 6.2D-01, -8.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 43.075439 3 C s 43 -35.920018 2 C s 46 12.684015 2 C pz 45 -9.224459 2 C py 44 -6.936809 2 C px 109 -6.252714 4 Cl s 75 5.739588 3 C pz 74 -4.173012 3 C py 128 -4.148776 5 H s 73 -3.806171 3 C px Vector 43 Occ=0.000000D+00 E= 1.949311D-01 MO Center= -1.8D+00, -1.8D-01, 2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.960367 6 H s 148 -3.951796 7 H s 16 -2.175402 1 C py 137 -2.062377 6 H s 147 2.062130 7 H s 45 1.954019 2 C py 17 -1.592019 1 C pz 12 1.493927 1 C py 46 1.432734 2 C pz 13 1.088525 1 C pz Vector 44 Occ=0.000000D+00 E= 2.042814D-01 MO Center= -7.6D-01, 4.3D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 57.301602 1 C s 43 -51.225021 2 C s 44 27.669690 2 C px 109 -23.946032 4 Cl s 72 21.262710 3 C s 46 15.243696 2 C pz 15 13.214542 1 C px 45 -11.081488 2 C py 73 -10.508043 3 C px 158 -5.588103 8 H s Vector 45 Occ=0.000000D+00 E= 2.223337D-01 MO Center= -2.3D-02, 4.6D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 101.949780 3 C s 14 -69.726705 1 C s 44 -47.244586 2 C px 43 -30.640466 2 C s 46 29.041423 2 C pz 45 -21.117628 2 C py 75 18.195176 3 C pz 15 -17.332689 1 C px 74 -13.230067 3 C py 73 -9.733664 3 C px Vector 46 Occ=0.000000D+00 E= 2.371554D-01 MO Center= 6.1D-02, 3.6D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 62.291508 3 C s 43 -48.683389 2 C s 44 -28.884894 2 C px 14 -21.597665 1 C s 109 15.697770 4 Cl s 75 12.483311 3 C pz 74 -9.077411 3 C py 46 8.569797 2 C pz 15 -6.484906 1 C px 45 -6.230411 2 C py Vector 47 Occ=0.000000D+00 E= 2.442627D-01 MO Center= -1.8D-01, 2.4D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.880319 2 C s 109 -16.850221 4 Cl s 14 -7.585276 1 C s 158 5.156110 8 H s 73 4.922846 3 C px 46 4.601062 2 C pz 168 -4.367099 9 H s 112 3.888924 4 Cl pz 45 -3.344978 2 C py 93 3.285670 4 Cl s Vector 48 Occ=0.000000D+00 E= 3.014443D-01 MO Center= -1.4D+00, 5.5D-02, -7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.553243 1 C s 109 -10.435394 4 Cl s 10 5.937201 1 C s 137 -5.299177 6 H s 147 -5.298761 7 H s 46 5.236442 2 C pz 39 -4.138008 2 C s 72 3.857267 3 C s 45 -3.807476 2 C py 127 -3.682717 5 H s Vector 49 Occ=0.000000D+00 E= 3.393755D-01 MO Center= 1.7D-01, 2.3D-01, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.550763 1 C s 44 9.200593 2 C px 43 -8.188357 2 C s 73 -7.227795 3 C px 109 -7.080640 4 Cl s 46 5.093064 2 C pz 10 4.305788 1 C s 40 3.965882 2 C px 45 -3.703621 2 C py 68 -3.691063 3 C s Vector 50 Occ=0.000000D+00 E= 3.575308D-01 MO Center= 1.9D-01, 6.5D-01, -8.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 34.569860 1 C s 44 24.992100 2 C px 109 -12.872897 4 Cl s 72 -11.981088 3 C s 73 -9.525868 3 C px 39 -9.371195 2 C s 75 -9.364648 3 C pz 158 -8.951414 8 H s 10 6.986594 1 C s 74 6.809484 3 C py Vector 51 Occ=0.000000D+00 E= 4.056734D-01 MO Center= -1.1D-01, -2.5D-01, 3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.458171 1 C py 137 -1.308890 6 H s 147 1.301507 7 H s 17 1.069515 1 C pz 138 -1.014311 6 H s 148 1.004714 7 H s 136 0.588214 6 H s 146 -0.586468 7 H s 120 0.579331 4 Cl dxy 45 -0.496859 2 C py Vector 52 Occ=0.000000D+00 E= 4.128015D-01 MO Center= 2.6D-01, 2.0D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 26.785883 3 C s 14 -21.396311 1 C s 44 -13.608034 2 C px 68 9.928236 3 C s 43 -8.354379 2 C s 46 8.205601 2 C pz 45 -5.970028 2 C py 10 -5.777264 1 C s 64 -2.911394 3 C s 15 -2.767323 1 C px Vector 53 Occ=0.000000D+00 E= 4.166372D-01 MO Center= 3.4D-01, -1.3D-01, 1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.562900 3 C s 44 -10.929883 2 C px 14 -7.290113 1 C s 73 5.065713 3 C px 75 5.052891 3 C pz 168 -4.765055 9 H s 158 4.732304 8 H s 43 -4.588843 2 C s 46 4.601505 2 C pz 93 -3.861042 4 Cl s Vector 54 Occ=0.000000D+00 E= 4.293599D-01 MO Center= -1.2D+00, -2.2D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.175329 2 C s 72 -25.316857 3 C s 14 -15.164089 1 C s 46 -8.975468 2 C pz 45 6.523139 2 C py 39 -5.977732 2 C s 109 5.947290 4 Cl s 73 5.680755 3 C px 35 2.506456 2 C s 15 -2.267156 1 C px Vector 55 Occ=0.000000D+00 E= 4.399090D-01 MO Center= 5.6D-01, -5.1D-01, 7.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.062976 2 C py 111 1.005608 4 Cl py 16 0.972052 1 C py 107 -0.931704 4 Cl py 138 -0.831143 6 H s 148 0.825782 7 H s 46 -0.765477 2 C pz 120 -0.768308 4 Cl dxy 112 0.732483 4 Cl pz 17 0.711835 1 C pz Vector 56 Occ=0.000000D+00 E= 4.482725D-01 MO Center= -1.3D+00, 1.2D-01, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.858445 1 C py 17 1.598016 1 C pz 147 1.599892 7 H s 137 -1.379968 6 H s 138 -1.271098 6 H s 148 1.147942 7 H s 14 -1.038206 1 C s 43 0.934845 2 C s 146 -0.900320 7 H s 136 0.873805 6 H s Vector 57 Occ=0.000000D+00 E= 4.484703D-01 MO Center= -3.5D-01, 2.1D-01, -3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.574282 1 C s 43 -13.307736 2 C s 10 9.890878 1 C s 44 6.117761 2 C px 109 -4.008236 4 Cl s 46 3.690183 2 C pz 6 -2.997572 1 C s 45 -2.764119 2 C py 128 -2.713754 5 H s 17 -2.174753 1 C pz Vector 58 Occ=0.000000D+00 E= 4.740893D-01 MO Center= -2.1D-01, 1.2D-01, -1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 24.711907 1 C s 43 -14.116969 2 C s 44 12.668346 2 C px 39 7.853076 2 C s 72 -7.398123 3 C s 109 -5.733599 4 Cl s 15 5.494103 1 C px 10 -4.911504 1 C s 35 -2.660193 2 C s 6 1.808280 1 C s Vector 59 Occ=0.000000D+00 E= 4.769552D-01 MO Center= 2.1D-01, -1.4D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.253262 4 Cl py 108 0.920931 4 Cl pz 137 0.907744 6 H s 147 -0.895483 7 H s 111 -0.717598 4 Cl py 138 0.669032 6 H s 148 -0.665174 7 H s 104 -0.599369 4 Cl py 112 -0.517761 4 Cl pz 105 -0.437270 4 Cl pz Vector 60 Occ=0.000000D+00 E= 4.858856D-01 MO Center= 4.8D-01, 4.3D-02, -5.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.675728 2 C s 72 -12.058257 3 C s 109 -6.507375 4 Cl s 168 5.401670 9 H s 39 4.790467 2 C s 44 4.691741 2 C px 73 -4.609401 3 C px 14 -4.248876 1 C s 10 -2.909802 1 C s 167 2.876294 9 H s Vector 61 Occ=0.000000D+00 E= 5.086530D-01 MO Center= -8.7D-02, 1.5D-01, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.450115 1 C s 44 7.070945 2 C px 43 -5.260841 2 C s 68 -3.379010 3 C s 158 -3.359888 8 H s 15 3.329382 1 C px 128 3.112328 5 H s 10 2.974014 1 C s 109 -2.635159 4 Cl s 75 -2.227987 3 C pz Vector 62 Occ=0.000000D+00 E= 5.347589D-01 MO Center= -3.0D-01, 2.6D-01, -3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -30.673981 3 C s 43 30.169578 2 C s 14 -12.938781 1 C s 46 -11.408764 2 C pz 109 11.391001 4 Cl s 39 -8.494526 2 C s 45 8.293589 2 C py 73 5.799026 3 C px 128 3.868095 5 H s 93 -3.479469 4 Cl s Vector 63 Occ=0.000000D+00 E= 5.443796D-01 MO Center= -2.2D-01, 4.8D-01, -6.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.922194 2 C py 16 -0.885643 1 C py 138 0.855524 6 H s 148 -0.858305 7 H s 12 0.812478 1 C py 17 -0.638057 1 C pz 46 0.636388 2 C pz 111 -0.618021 4 Cl py 70 -0.603873 3 C py 13 0.590754 1 C pz Vector 64 Occ=0.000000D+00 E= 5.502562D-01 MO Center= 3.0D-01, 9.9D-01, -1.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.033757 2 C s 14 -13.804498 1 C s 68 -11.252902 3 C s 10 -6.815723 1 C s 44 -6.226964 2 C px 64 3.972163 3 C s 15 -3.779454 1 C px 157 2.949178 8 H s 73 2.927854 3 C px 168 -2.560846 9 H s Vector 65 Occ=0.000000D+00 E= 5.620840D-01 MO Center= -1.3D+00, 1.8D-01, -2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.924530 6 H s 148 -2.922371 7 H s 12 2.747514 1 C py 137 -2.220605 6 H s 147 2.224903 7 H s 13 2.002094 1 C pz 16 -1.556223 1 C py 17 -1.134758 1 C pz 136 -0.896411 6 H s 146 0.894215 7 H s Vector 66 Occ=0.000000D+00 E= 5.730262D-01 MO Center= -1.2D+00, 1.3D-01, -1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.415737 1 C s 39 7.941475 2 C s 44 7.264702 2 C px 68 -6.541183 3 C s 72 -5.617069 3 C s 10 4.873982 1 C s 15 3.884160 1 C px 75 -2.861907 3 C pz 11 -2.845537 1 C px 109 -2.545475 4 Cl s Vector 67 Occ=0.000000D+00 E= 5.861332D-01 MO Center= -1.2D+00, 6.6D-01, -9.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -26.717394 3 C s 43 24.982007 2 C s 10 -10.180873 1 C s 46 -8.732913 2 C pz 14 -7.301072 1 C s 45 6.350841 2 C py 109 5.523114 4 Cl s 127 4.914220 5 H s 73 3.799093 3 C px 68 3.559652 3 C s Vector 68 Occ=0.000000D+00 E= 5.895512D-01 MO Center= 6.8D-01, 6.3D-01, -8.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.316880 3 C py 138 -1.118565 6 H s 148 1.119061 7 H s 71 0.956632 3 C pz 74 -0.878722 3 C py 16 0.764723 1 C py 41 -0.686655 2 C py 75 -0.643035 3 C pz 17 0.557128 1 C pz 45 0.538501 2 C py Vector 69 Occ=0.000000D+00 E= 6.284994D-01 MO Center= -5.1D-01, 2.9D-01, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.534279 1 C py 137 -1.341355 6 H s 147 1.345041 7 H s 45 -1.226646 2 C py 13 1.116015 1 C pz 46 -0.884524 2 C pz 138 0.852412 6 H s 148 -0.851536 7 H s 41 0.747112 2 C py 136 -0.631677 6 H s Vector 70 Occ=0.000000D+00 E= 6.314698D-01 MO Center= -3.7D-01, 4.7D-02, -6.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.844998 4 Cl s 93 -9.039517 4 Cl s 44 -6.715221 2 C px 46 -5.061461 2 C pz 10 4.445645 1 C s 45 3.680438 2 C py 92 3.394564 4 Cl s 112 -2.762304 4 Cl pz 73 2.659133 3 C px 72 -2.481402 3 C s Vector 71 Occ=0.000000D+00 E= 6.474746D-01 MO Center= -3.3D-01, -1.0D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 16.368817 4 Cl s 10 -14.146827 1 C s 39 13.489888 2 C s 14 -11.388153 1 C s 93 -7.653878 4 Cl s 43 -7.256300 2 C s 46 -6.328150 2 C pz 45 4.600349 2 C py 137 4.309910 6 H s 147 4.309357 7 H s Vector 72 Occ=0.000000D+00 E= 6.744211D-01 MO Center= -1.2D-02, 3.8D-01, -5.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.766574 2 C py 41 -1.739232 2 C py 12 1.659914 1 C py 42 -1.264685 2 C pz 46 1.269148 2 C pz 13 1.207304 1 C pz 16 -0.998075 1 C py 138 0.749537 6 H s 148 -0.746551 7 H s 17 -0.723780 1 C pz Vector 73 Occ=0.000000D+00 E= 6.834224D-01 MO Center= 4.8D-01, 9.2D-01, -1.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.329537 1 C s 44 20.425479 2 C px 109 -15.007163 4 Cl s 43 -14.806153 2 C s 73 -12.474365 3 C px 46 9.289923 2 C pz 10 8.832951 1 C s 45 -6.751668 2 C py 167 6.442986 9 H s 158 -6.399260 8 H s Vector 74 Occ=0.000000D+00 E= 7.208045D-01 MO Center= -4.2D-01, 4.3D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 32.032435 1 C s 72 -19.582012 3 C s 44 16.284617 2 C px 68 10.058912 3 C s 109 -7.566485 4 Cl s 15 6.695681 1 C px 10 -6.243137 1 C s 39 -5.512524 2 C s 75 -5.417684 3 C pz 40 -4.793205 2 C px Vector 75 Occ=0.000000D+00 E= 7.373712D-01 MO Center= 1.1D-01, 4.8D-01, -6.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.738240 2 C s 72 -18.868823 3 C s 39 -16.807691 2 C s 68 12.583961 3 C s 14 -5.432049 1 C s 71 4.537194 3 C pz 75 -4.556241 3 C pz 46 -4.343948 2 C pz 42 4.318038 2 C pz 10 3.941105 1 C s Vector 76 Occ=0.000000D+00 E= 7.741882D-01 MO Center= -4.4D-01, 3.6D-02, -4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.958993 3 C s 43 -11.985612 2 C s 39 9.380692 2 C s 44 -7.186547 2 C px 10 -5.753134 1 C s 68 -5.198403 3 C s 69 3.543406 3 C px 109 2.657322 4 Cl s 75 2.603295 3 C pz 14 -2.189417 1 C s Vector 77 Occ=0.000000D+00 E= 8.091600D-01 MO Center= -2.1D-01, -2.5D-02, 3.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.844183 1 C s 72 -15.771920 3 C s 44 11.440925 2 C px 10 -7.010733 1 C s 68 4.800168 3 C s 15 4.717034 1 C px 40 -3.761774 2 C px 46 -3.656244 2 C pz 75 -3.635860 3 C pz 42 3.405050 2 C pz Vector 78 Occ=0.000000D+00 E= 8.562101D-01 MO Center= -1.4D+00, 2.0D-01, -2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.826238 2 C py 154 0.697690 7 H pz 143 0.621446 6 H py 42 0.603411 2 C pz 45 -0.480908 2 C py 83 0.475946 3 C dxy 70 -0.416602 3 C py 133 -0.371812 5 H py 46 -0.348990 2 C pz 84 0.346007 3 C dxz Vector 79 Occ=0.000000D+00 E= 8.998424D-01 MO Center= 3.5D-01, 6.3D-01, -8.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.035341 1 C s 72 -6.390744 3 C s 40 -5.942667 2 C px 68 5.325268 3 C s 44 3.783996 2 C px 69 3.437538 3 C px 93 -3.367579 4 Cl s 71 2.914245 3 C pz 166 -2.360581 9 H s 70 -2.118837 3 C py Vector 80 Occ=0.000000D+00 E= 9.138729D-01 MO Center= -5.2D-01, 3.4D-01, -4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -0.547541 5 H py 107 0.541049 4 Cl py 25 0.527292 1 C dxy 83 -0.513458 3 C dxy 136 0.511464 6 H s 146 -0.511677 7 H s 41 -0.505943 2 C py 137 -0.493572 6 H s 147 0.494895 7 H s 54 -0.399507 2 C dxy Vector 81 Occ=0.000000D+00 E= 9.381182D-01 MO Center= 1.6D-01, 5.5D-01, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.581756 3 C s 10 11.671522 1 C s 43 -9.070039 2 C s 40 8.132700 2 C px 46 4.900567 2 C pz 93 -4.188519 4 Cl s 44 -3.852422 2 C px 11 3.560072 1 C px 45 -3.563233 2 C py 68 -2.985480 3 C s Vector 82 Occ=0.000000D+00 E= 9.419210D-01 MO Center= -3.8D-01, 3.7D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.689372 2 C py 70 -1.265774 3 C py 42 1.194942 2 C pz 71 -0.916906 3 C pz 12 -0.802578 1 C py 13 -0.576254 1 C pz 173 0.544746 9 H py 45 -0.484672 2 C py 85 0.468246 3 C dyy 87 -0.467457 3 C dzz Vector 83 Occ=0.000000D+00 E= 9.503859D-01 MO Center= 2.6D-01, 1.8D-02, -2.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 12.258566 4 Cl s 10 -6.591726 1 C s 14 -6.242311 1 C s 42 -5.963340 2 C pz 68 -5.002749 3 C s 41 4.326724 2 C py 40 -3.941036 2 C px 92 -3.789274 4 Cl s 69 3.697305 3 C px 44 -2.912620 2 C px Vector 84 Occ=0.000000D+00 E= 1.014713D+00 MO Center= 1.1D-01, 8.9D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -0.929821 8 H py 70 0.918800 3 C py 136 -0.819192 6 H s 146 0.819585 7 H s 12 0.767787 1 C py 164 -0.675933 8 H pz 71 0.666534 3 C pz 173 -0.614825 9 H py 13 0.559447 1 C pz 27 -0.542625 1 C dyy Vector 85 Occ=0.000000D+00 E= 1.029886D+00 MO Center= -2.9D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.151598 3 C s 39 8.487016 2 C s 68 -4.739147 3 C s 42 -3.625721 2 C pz 46 -2.989262 2 C pz 43 2.965986 2 C s 10 -2.887680 1 C s 41 2.636299 2 C py 109 2.446848 4 Cl s 69 2.321432 3 C px Vector 86 Occ=0.000000D+00 E= 1.096633D+00 MO Center= -7.7D-01, 4.9D-01, -6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.016411 3 C s 10 -8.106456 1 C s 39 7.188925 2 C s 14 -5.720731 1 C s 43 -4.836522 2 C s 44 -3.999360 2 C px 40 -3.136954 2 C px 35 -2.373277 2 C s 126 -2.213226 5 H s 6 2.177132 1 C s Vector 87 Occ=0.000000D+00 E= 1.111490D+00 MO Center= -8.7D-01, 4.8D-01, -6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.205665 1 C py 136 -1.942507 6 H s 146 1.941920 7 H s 13 1.609515 1 C pz 16 -1.194127 1 C py 41 -1.064651 2 C py 83 -1.024521 3 C dxy 138 0.991708 6 H s 148 -0.990393 7 H s 27 -0.884416 1 C dyy Vector 88 Occ=0.000000D+00 E= 1.119716D+00 MO Center= -1.0D+00, 4.0D-01, -5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.329040 3 C s 43 -11.456031 2 C s 46 5.391999 2 C pz 39 4.662934 2 C s 45 -3.921745 2 C py 44 -3.788052 2 C px 68 3.771013 3 C s 13 3.020465 1 C pz 42 -2.781306 2 C pz 64 -2.760470 3 C s Vector 89 Occ=0.000000D+00 E= 1.167305D+00 MO Center= -8.4D-01, 4.8D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.241373 1 C py 13 1.630476 1 C pz 25 1.229057 1 C dxy 83 1.145043 3 C dxy 137 -0.928018 6 H s 147 0.928939 7 H s 26 0.893982 1 C dxz 41 -0.862353 2 C py 84 0.832132 3 C dxz 54 0.820277 2 C dxy Vector 90 Occ=0.000000D+00 E= 1.183586D+00 MO Center= -6.3D-01, 4.4D-01, -6.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.500464 1 C s 43 -13.125336 2 C s 10 7.724626 1 C s 44 7.463150 2 C px 109 -3.976342 4 Cl s 72 3.708885 3 C s 11 2.854276 1 C px 15 2.770879 1 C px 35 -2.445347 2 C s 46 2.339243 2 C pz Vector 91 Occ=0.000000D+00 E= 1.226433D+00 MO Center= -7.3D-01, 4.2D-01, -5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.116249 3 C s 39 -5.226811 2 C s 109 -4.074782 4 Cl s 46 3.491492 2 C pz 64 -3.434758 3 C s 72 3.224607 3 C s 82 -2.762025 3 C dxx 45 -2.539247 2 C py 14 2.337300 1 C s 43 -2.285313 2 C s Vector 92 Occ=0.000000D+00 E= 1.241211D+00 MO Center= -7.3D-01, 3.9D-01, -5.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.580270 1 C py 54 1.337126 2 C dxy 13 1.150763 1 C pz 25 -0.994702 1 C dxy 55 0.973931 2 C dxz 85 0.974587 3 C dyy 87 -0.967287 3 C dzz 136 -0.922957 6 H s 146 0.924752 7 H s 56 0.757289 2 C dyy Vector 93 Occ=0.000000D+00 E= 1.260162D+00 MO Center= -1.5D+00, 1.4D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.436427 1 C s 43 -6.292566 2 C s 93 -4.466693 4 Cl s 39 2.794922 2 C s 44 2.590126 2 C px 72 2.584362 3 C s 11 2.440654 1 C px 42 2.357049 2 C pz 35 -2.241016 2 C s 64 1.948647 3 C s Vector 94 Occ=0.000000D+00 E= 1.274780D+00 MO Center= -4.2D-01, 4.5D-01, -6.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.120565 3 C s 69 -4.247763 3 C px 64 -3.274930 3 C s 42 3.250454 2 C pz 39 -3.224109 2 C s 10 -3.090083 1 C s 93 -2.858624 4 Cl s 14 2.654364 1 C s 44 2.584977 2 C px 41 -2.363424 2 C py Vector 95 Occ=0.000000D+00 E= 1.316058D+00 MO Center= -1.8D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.869385 3 C s 43 -10.944957 2 C s 10 10.276084 1 C s 40 7.249635 2 C px 68 -6.539664 3 C s 14 5.925142 1 C s 46 5.622101 2 C pz 109 -5.641959 4 Cl s 73 -4.936840 3 C px 11 4.213531 1 C px Vector 96 Occ=0.000000D+00 E= 1.366600D+00 MO Center= -4.8D-01, 3.2D-01, -4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.748094 3 C dxy 12 -1.536985 1 C py 137 1.318055 6 H s 147 -1.319881 7 H s 84 1.271065 3 C dxz 13 -1.116860 1 C pz 54 -1.043308 2 C dxy 56 0.926088 2 C dyy 58 -0.923369 2 C dzz 144 -0.814959 6 H pz Vector 97 Occ=0.000000D+00 E= 1.394621D+00 MO Center= -6.7D-01, 3.7D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.218680 2 C s 43 -17.862490 2 C s 72 13.091781 3 C s 68 -6.311269 3 C s 35 -3.671605 2 C s 56 -3.485240 2 C dyy 58 -3.191203 2 C dzz 46 2.820383 2 C pz 11 -2.686917 1 C px 24 -2.677386 1 C dxx Vector 98 Occ=0.000000D+00 E= 1.429327D+00 MO Center= -6.9D-01, 4.9D-01, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.411950 3 C s 43 -8.116976 2 C s 44 -5.958183 2 C px 39 5.667706 2 C s 14 -4.860034 1 C s 109 3.598045 4 Cl s 42 -3.426433 2 C pz 68 -3.146248 3 C s 126 -2.967173 5 H s 69 2.903085 3 C px Vector 99 Occ=0.000000D+00 E= 1.448424D+00 MO Center= -4.9D-01, 7.3D-01, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -12.779672 2 C s 39 11.758159 2 C s 14 9.016191 1 C s 68 -8.339972 3 C s 72 7.252045 3 C s 44 3.689227 2 C px 71 -3.563757 3 C pz 10 -3.346009 1 C s 157 -3.233640 8 H s 73 -3.127802 3 C px Vector 100 Occ=0.000000D+00 E= 1.451197D+00 MO Center= -1.5D+00, 3.3D-01, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.865769 6 H s 146 -2.854182 7 H s 27 2.143753 1 C dyy 29 -2.153021 1 C dzz 12 -2.043387 1 C py 13 -1.489142 1 C pz 28 -1.409057 1 C dyz 138 -1.394830 6 H s 148 1.393120 7 H s 8 -1.216384 1 C py Vector 101 Occ=0.000000D+00 E= 1.473520D+00 MO Center= -3.9D-01, 7.2D-01, -9.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.754269 1 C s 14 10.714429 1 C s 44 7.648065 2 C px 6 -5.722068 1 C s 68 5.296826 3 C s 27 -4.514683 1 C dyy 43 -4.432804 2 C s 29 -4.364115 1 C dzz 24 -4.289379 1 C dxx 72 -4.303959 3 C s Vector 102 Occ=0.000000D+00 E= 1.489624D+00 MO Center= -1.3D-01, 8.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.852848 1 C s 44 6.830873 2 C px 68 -6.328470 3 C s 43 -4.515732 2 C s 109 -4.120346 4 Cl s 73 -3.845346 3 C px 158 -3.619255 8 H s 167 2.907461 9 H s 126 -2.826279 5 H s 87 2.667719 3 C dzz Vector 103 Occ=0.000000D+00 E= 1.510616D+00 MO Center= -1.1D+00, 1.9D-01, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.573961 1 C dxy 26 2.603896 1 C dxz 136 2.478954 6 H s 146 -2.478329 7 H s 54 2.074226 2 C dxy 153 -1.721831 7 H py 144 -1.695257 6 H pz 12 -1.663309 1 C py 137 1.541330 6 H s 147 -1.541416 7 H s Vector 104 Occ=0.000000D+00 E= 1.518410D+00 MO Center= 1.9D-01, 1.0D+00, -1.4D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.325913 3 C s 39 -8.517184 2 C s 14 6.132156 1 C s 72 -4.538025 3 C s 44 3.784659 2 C px 10 3.315420 1 C s 157 -2.601882 8 H s 86 -2.115209 3 C dyz 156 -2.068326 8 H s 75 -1.926966 3 C pz Vector 105 Occ=0.000000D+00 E= 1.574363D+00 MO Center= -4.3D-01, 5.8D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.603417 3 C s 10 6.664180 1 C s 44 -5.962365 2 C px 14 -4.312540 1 C s 43 -3.707999 2 C s 166 -3.578695 9 H s 69 2.755727 3 C px 156 2.699118 8 H s 167 -2.643472 9 H s 82 2.330714 3 C dxx Vector 106 Occ=0.000000D+00 E= 1.613412D+00 MO Center= -1.5D+00, 2.9D-01, -4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.301983 1 C s 6 5.172755 1 C s 43 -4.792357 2 C s 136 -3.463840 6 H s 146 -3.463134 7 H s 27 3.129788 1 C dyy 29 3.069339 1 C dzz 137 -3.073243 6 H s 147 -3.072790 7 H s 39 2.779423 2 C s Vector 107 Occ=0.000000D+00 E= 1.696673D+00 MO Center= -6.2D-01, 9.3D-02, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.676911 1 C s 10 -6.446182 1 C s 44 5.201924 2 C px 43 -5.095335 2 C s 6 4.009253 1 C s 39 3.888379 2 C s 126 -3.871906 5 H s 93 3.588026 4 Cl s 109 -3.485431 4 Cl s 55 3.229125 2 C dxz Vector 108 Occ=0.000000D+00 E= 1.807030D+00 MO Center= 7.1D-01, -4.5D-01, 6.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.790906 4 Cl s 109 -12.718745 4 Cl s 14 12.349241 1 C s 44 6.563293 2 C px 43 -6.052122 2 C s 46 5.567545 2 C pz 72 5.209777 3 C s 119 -4.877463 4 Cl dxx 124 -4.724772 4 Cl dzz 122 -4.648470 4 Cl dyy Vector 109 Occ=0.000000D+00 E= 1.852329D+00 MO Center= -2.4D-01, 2.7D-01, -3.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 5.268005 3 C dxx 166 -5.160471 9 H s 93 5.024977 4 Cl s 55 -4.444013 2 C dxz 10 -4.074647 1 C s 54 3.231341 2 C dxy 57 3.025150 2 C dyz 26 -2.291623 1 C dxz 58 -2.211179 2 C dzz 86 2.153009 3 C dyz Vector 110 Occ=0.000000D+00 E= 1.983446D+00 MO Center= 2.3D-01, 2.6D-01, -3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.509371 3 C s 156 -6.227228 8 H s 93 -6.104373 4 Cl s 43 -5.866947 2 C s 53 -5.509940 2 C dxx 6 4.953692 1 C s 82 4.912925 3 C dxx 109 4.658692 4 Cl s 87 4.099109 3 C dzz 166 -4.053498 9 H s Vector 111 Occ=0.000000D+00 E= 2.300450D+00 MO Center= 5.7D-01, -6.5D-01, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.709897 4 Cl py 101 1.562653 4 Cl py 105 -1.243283 4 Cl pz 102 1.136248 4 Cl pz 107 1.017010 4 Cl py 108 0.739498 4 Cl pz 95 -0.610640 4 Cl py 111 -0.529995 4 Cl py 136 0.498857 6 H s 146 -0.498760 7 H s Vector 112 Occ=0.000000D+00 E= 2.389641D+00 MO Center= 6.7D-01, -6.2D-01, 8.5D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.382351 4 Cl dxy 115 1.005298 4 Cl dxz 120 -0.895137 4 Cl dxy 121 -0.650971 4 Cl dxz 116 0.379668 4 Cl dyy 118 -0.379566 4 Cl dzz 25 0.319979 1 C dxy 54 0.279998 2 C dxy 122 -0.256046 4 Cl dyy 124 0.255931 4 Cl dzz Vector 113 Occ=0.000000D+00 E= 2.402126D+00 MO Center= 6.2D-01, -6.4D-01, 8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.286769 3 C s 14 -7.929135 1 C s 44 -5.680884 2 C px 43 -4.296149 2 C s 46 3.573956 2 C pz 45 -2.598699 2 C py 75 2.304803 3 C pz 15 -2.241575 1 C px 103 -2.080002 4 Cl px 10 1.773642 1 C s Vector 114 Occ=0.000000D+00 E= 2.433385D+00 MO Center= 6.2D-01, -6.0D-01, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.200033 2 C s 72 -4.144544 3 C s 10 -3.205780 1 C s 39 3.028834 2 C s 14 -2.449661 1 C s 68 -1.675249 3 C s 46 -1.493790 2 C pz 6 1.307683 1 C s 109 1.227860 4 Cl s 45 1.086151 2 C py Vector 115 Occ=0.000000D+00 E= 2.504852D+00 MO Center= 9.8D-02, -2.9D-01, 4.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.791354 4 Cl s 72 3.522747 3 C s 14 3.115813 1 C s 68 2.328173 3 C s 46 2.267300 2 C pz 10 -2.181631 1 C s 40 -2.129658 2 C px 43 -2.056584 2 C s 126 -1.845594 5 H s 45 -1.648639 2 C py Vector 116 Occ=0.000000D+00 E= 2.520922D+00 MO Center= 6.1D-01, -6.2D-01, 8.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.824129 4 Cl dyy 118 -0.823962 4 Cl dzz 122 -0.723075 4 Cl dyy 124 0.722517 4 Cl dzz 114 -0.669007 4 Cl dxy 120 0.586057 4 Cl dxy 117 -0.534038 4 Cl dyz 115 -0.487273 4 Cl dxz 136 0.480872 6 H s 146 -0.481314 7 H s Vector 117 Occ=0.000000D+00 E= 2.582018D+00 MO Center= 3.3D-01, -5.5D-01, 7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.107914 2 C s 14 2.776284 1 C s 44 2.775265 2 C px 93 -2.752174 4 Cl s 68 -2.537938 3 C s 72 -2.035022 3 C s 82 1.968686 3 C dxx 166 -1.798352 9 H s 119 1.501416 4 Cl dxx 40 1.404573 2 C px Vector 118 Occ=0.000000D+00 E= 2.604815D+00 MO Center= -1.1D+00, 2.3D-01, -3.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.154090 6 H s 146 -2.154086 7 H s 12 -1.219003 1 C py 138 -0.917608 6 H s 148 0.917624 7 H s 135 -0.908916 6 H s 145 0.908926 7 H s 13 -0.886329 1 C pz 16 0.888989 1 C py 153 -0.691629 7 H py Vector 119 Occ=0.000000D+00 E= 2.745570D+00 MO Center= -1.6D-01, -1.2D-01, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.139397 4 Cl s 14 -3.124357 1 C s 43 3.067059 2 C s 126 -3.064510 5 H s 39 -1.811954 2 C s 6 1.697834 1 C s 121 1.530003 4 Cl dxz 57 1.338663 2 C dyz 42 -1.236742 2 C pz 92 -1.234803 4 Cl s Vector 120 Occ=0.000000D+00 E= 2.806305D+00 MO Center= -3.8D-01, 2.8D-01, -3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.815712 6 H s 146 -1.815940 7 H s 12 -1.068855 1 C py 37 -1.017960 2 C py 25 0.799047 1 C dxy 33 0.800351 2 C py 41 0.799787 2 C py 13 -0.776813 1 C pz 38 -0.740082 2 C pz 45 -0.666023 2 C py Vector 121 Occ=0.000000D+00 E= 2.844356D+00 MO Center= -3.1D-01, 7.7D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.847737 3 C s 14 -4.544858 1 C s 156 4.420932 8 H s 43 -3.409835 2 C s 82 -2.982437 3 C dxx 64 -2.835401 3 C s 44 -2.787531 2 C px 10 2.731796 1 C s 46 2.583802 2 C pz 126 -2.493499 5 H s Vector 122 Occ=0.000000D+00 E= 2.871598D+00 MO Center= 2.6D-02, 5.3D-01, -7.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.751432 3 C s 14 6.505571 1 C s 44 4.082052 2 C px 166 -3.045359 9 H s 156 -2.776881 8 H s 109 -2.567791 4 Cl s 43 2.517206 2 C s 68 2.432763 3 C s 39 -2.099621 2 C s 136 2.061197 6 H s Vector 123 Occ=0.000000D+00 E= 2.908916D+00 MO Center= 3.4D-01, 7.4D-01, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.098207 3 C py 37 -0.893338 2 C py 62 -0.796705 3 C py 67 0.798392 3 C pz 38 -0.649552 2 C pz 63 -0.579303 3 C pz 33 0.576023 2 C py 83 -0.470339 3 C dxy 34 0.418863 2 C pz 85 -0.365617 3 C dyy Vector 124 Occ=0.000000D+00 E= 2.964215D+00 MO Center= 2.7D-01, 6.5D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.749866 9 H s 40 3.635952 2 C px 69 -3.510893 3 C px 93 -3.361348 4 Cl s 10 2.972667 1 C s 156 -2.434282 8 H s 42 1.790465 2 C pz 39 -1.668839 2 C s 71 -1.515020 3 C pz 43 1.486214 2 C s Vector 125 Occ=0.000000D+00 E= 3.026815D+00 MO Center= -8.0D-01, 2.3D-01, -3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.342923 1 C s 43 -3.780285 2 C s 136 3.613291 6 H s 146 3.613429 7 H s 6 -3.451062 1 C s 126 3.403685 5 H s 166 3.283422 9 H s 64 -3.196942 3 C s 156 2.375739 8 H s 93 2.338067 4 Cl s Vector 126 Occ=0.000000D+00 E= 3.141298D+00 MO Center= -3.0D-01, 4.3D-01, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.782953 1 C s 40 2.552679 2 C px 93 -2.350168 4 Cl s 14 1.780548 1 C s 68 -1.765229 3 C s 72 -1.614880 3 C s 71 -1.430204 3 C pz 136 -1.426005 6 H s 146 -1.431443 7 H s 11 1.348406 1 C px Vector 127 Occ=0.000000D+00 E= 3.147688D+00 MO Center= -5.0D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.806838 6 H s 146 -1.803494 7 H s 12 -1.192805 1 C py 25 0.962739 1 C dxy 13 -0.867581 1 C pz 77 0.783206 3 C dxy 8 -0.714287 1 C py 26 0.700193 1 C dxz 78 0.570838 3 C dxz 19 -0.542993 1 C dxy Vector 128 Occ=0.000000D+00 E= 3.174295D+00 MO Center= -6.8D-01, 3.7D-01, -5.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.501239 2 C s 72 -3.673500 3 C s 39 -2.539661 2 C s 64 2.525551 3 C s 14 -2.293858 1 C s 68 -1.965882 3 C s 46 -1.665759 2 C pz 87 1.614520 3 C dzz 85 1.457921 3 C dyy 55 1.402298 2 C dxz Vector 129 Occ=0.000000D+00 E= 3.178448D+00 MO Center= -3.6D-01, 4.4D-01, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.904323 6 H s 146 -0.905290 7 H s 48 -0.571271 2 C dxy 79 0.550303 3 C dyy 81 -0.550236 3 C dzz 37 0.506015 2 C py 49 -0.415445 2 C dxz 135 -0.375175 6 H s 145 0.375341 7 H s 38 0.367679 2 C pz Vector 130 Occ=0.000000D+00 E= 3.231373D+00 MO Center= -5.5D-01, 4.8D-01, -6.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.932818 1 C dxy 77 -0.907746 3 C dxy 19 -0.760963 1 C dxy 136 0.703879 6 H s 146 -0.703793 7 H s 26 0.677859 1 C dxz 78 -0.659864 3 C dxz 20 -0.553128 1 C dxz 83 0.502835 3 C dxy 27 0.444102 1 C dyy Vector 131 Occ=0.000000D+00 E= 3.261870D+00 MO Center= -3.9D-01, 5.6D-01, -7.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.000214 2 C s 68 -3.762352 3 C s 14 -3.503365 1 C s 72 -2.646170 3 C s 126 -2.430142 5 H s 82 2.005915 3 C dxx 64 1.769412 3 C s 57 1.379462 2 C dyz 28 -1.355963 1 C dyz 6 1.344100 1 C s Vector 132 Occ=0.000000D+00 E= 3.280368D+00 MO Center= -4.9D-01, 5.7D-01, -7.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.926127 1 C s 68 2.887562 3 C s 43 -2.591944 2 C s 10 2.510617 1 C s 44 2.171948 2 C px 93 -2.168753 4 Cl s 42 2.025278 2 C pz 40 1.901230 2 C px 69 -1.833930 3 C px 39 -1.766923 2 C s Vector 133 Occ=0.000000D+00 E= 3.406095D+00 MO Center= -7.0D-02, 5.4D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.300217 1 C s 72 6.671702 3 C s 43 -5.717148 2 C s 40 5.374869 2 C px 109 -3.112725 4 Cl s 14 3.022826 1 C s 46 2.991912 2 C pz 11 2.934776 1 C px 68 -2.467394 3 C s 45 -2.175442 2 C py Vector 134 Occ=0.000000D+00 E= 3.467359D+00 MO Center= -8.4D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.010219 1 C dxy 8 0.990520 1 C py 26 -0.734655 1 C dxz 9 0.720187 1 C pz 48 -0.694415 2 C dxy 19 0.584297 1 C dxy 144 0.585503 6 H pz 153 0.579155 7 H py 136 -0.566201 6 H s 146 0.566343 7 H s Vector 135 Occ=0.000000D+00 E= 3.506382D+00 MO Center= -4.9D-01, 3.9D-01, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.184854 3 C s 68 -3.774863 3 C s 44 -2.969729 2 C px 10 2.748018 1 C s 6 -2.677454 1 C s 43 -2.564805 2 C s 136 2.227765 6 H s 146 2.227700 7 H s 14 -2.172574 1 C s 11 2.033252 1 C px Vector 136 Occ=0.000000D+00 E= 3.510355D+00 MO Center= -6.0D-01, 5.8D-01, -8.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.114400 1 C s 43 -3.374136 2 C s 72 3.356701 3 C s 40 2.720409 2 C px 166 2.539173 9 H s 14 2.445049 1 C s 11 2.138034 1 C px 64 -1.941669 3 C s 68 -1.941797 3 C s 6 -1.926956 1 C s Vector 137 Occ=0.000000D+00 E= 3.564364D+00 MO Center= -7.2D-01, 3.3D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.597511 2 C dxy 12 1.432744 1 C py 25 1.261461 1 C dxy 55 1.161401 2 C dxz 13 1.041526 1 C pz 136 -0.973940 6 H s 146 0.973351 7 H s 26 0.917298 1 C dxz 48 -0.903222 2 C dxy 19 -0.767407 1 C dxy Vector 138 Occ=0.000000D+00 E= 3.576192D+00 MO Center= -8.5D-01, 3.6D-01, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.336349 1 C s 72 -3.259242 3 C s 156 -3.188065 8 H s 126 3.108867 5 H s 64 2.862969 3 C s 44 2.536555 2 C px 9 2.000868 1 C pz 43 1.984577 2 C s 109 -1.963273 4 Cl s 10 1.948303 1 C s Vector 139 Occ=0.000000D+00 E= 3.615563D+00 MO Center= -1.3D-01, 6.4D-01, -8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.914878 2 C s 68 -4.438827 3 C s 43 -4.174608 2 C s 42 -2.968704 2 C pz 72 2.956351 3 C s 53 2.590644 2 C dxx 6 -2.496316 1 C s 10 -2.441767 1 C s 24 -2.184667 1 C dxx 41 2.158346 2 C py Vector 140 Occ=0.000000D+00 E= 3.624668D+00 MO Center= -1.4D+00, 2.2D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.214560 6 H s 146 -3.215145 7 H s 8 -2.613183 1 C py 12 -1.931348 1 C py 9 -1.900082 1 C pz 13 -1.404373 1 C pz 153 -1.362298 7 H py 27 1.337977 1 C dyy 29 -1.337647 1 C dzz 144 -1.313246 6 H pz Vector 141 Occ=0.000000D+00 E= 3.674537D+00 MO Center= -4.7D-01, 5.1D-01, -7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -4.759522 8 H s 64 4.525703 3 C s 43 3.285443 2 C s 72 -3.135491 3 C s 166 -2.970254 9 H s 82 2.721627 3 C dxx 87 2.551547 3 C dzz 86 -2.349793 3 C dyz 126 -2.192145 5 H s 53 -2.139391 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.688253D+00 MO Center= 2.5D-02, 5.2D-01, -7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.989678 2 C dxy 48 -0.763875 2 C dxy 56 0.741118 2 C dyy 58 -0.740729 2 C dzz 55 0.719188 2 C dxz 70 -0.665678 3 C py 50 -0.627251 2 C dyy 52 0.627244 2 C dzz 49 -0.555337 2 C dxz 25 0.552472 1 C dxy Vector 143 Occ=0.000000D+00 E= 3.790259D+00 MO Center= -2.1D-01, 4.6D-01, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.309317 1 C s 43 -3.104436 2 C s 84 -2.751080 3 C dxz 156 2.708703 8 H s 83 2.000317 3 C dxy 72 1.812874 3 C s 67 1.770816 3 C pz 6 -1.633595 1 C s 55 1.546497 2 C dxz 109 -1.478999 4 Cl s Vector 144 Occ=0.000000D+00 E= 3.818178D+00 MO Center= -1.9D+00, 2.1D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.721468 7 H pz 140 0.667063 6 H py 130 -0.586415 5 H py 154 -0.532429 7 H pz 143 -0.496945 6 H py 133 0.447455 5 H py 131 -0.426440 5 H pz 134 0.325390 5 H pz 141 -0.282154 6 H pz 144 0.193277 6 H pz Vector 145 Occ=0.000000D+00 E= 3.822962D+00 MO Center= -5.5D-01, 5.0D-01, -6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.607429 1 C s 44 4.848646 2 C px 72 -3.490816 3 C s 28 -2.291127 1 C dyz 68 2.056163 3 C s 40 -1.967935 2 C px 6 -1.935742 1 C s 75 -1.840721 3 C pz 158 -1.760899 8 H s 57 1.682558 2 C dyz Vector 146 Occ=0.000000D+00 E= 3.890132D+00 MO Center= -1.1D-02, 7.1D-01, -9.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.028414 2 C s 166 -3.852637 9 H s 72 -3.588231 3 C s 82 3.247546 3 C dxx 65 2.294897 3 C px 39 -1.839064 2 C s 55 -1.805891 2 C dxz 14 -1.694391 1 C s 40 1.583703 2 C px 64 1.426528 3 C s Vector 147 Occ=0.000000D+00 E= 3.959250D+00 MO Center= -1.3D+00, 3.7D-01, -5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.683746 1 C dxy 139 0.635298 6 H px 149 -0.635292 7 H px 8 -0.554609 1 C py 160 0.513862 8 H py 26 0.497181 1 C dxz 19 -0.476271 1 C dxy 136 0.459131 6 H s 146 -0.459114 7 H s 142 -0.438535 6 H px Vector 148 Occ=0.000000D+00 E= 3.980005D+00 MO Center= 8.2D-01, 8.9D-01, -1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.792236 9 H py 173 -0.634505 9 H py 171 0.575804 9 H pz 174 -0.461171 9 H pz 160 0.456101 8 H py 77 -0.418564 3 C dxy 83 0.408659 3 C dxy 70 0.379384 3 C py 163 -0.374230 8 H py 161 0.331727 8 H pz Vector 149 Occ=0.000000D+00 E= 4.014072D+00 MO Center= 1.8D-01, 9.4D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.692303 3 C dxy 83 -0.685125 3 C dxy 160 0.623543 8 H py 163 -0.564318 8 H py 78 0.503374 3 C dxz 84 -0.498259 3 C dxz 170 -0.487361 9 H py 173 0.456780 9 H py 161 0.453295 8 H pz 164 -0.410287 8 H pz Vector 150 Occ=0.000000D+00 E= 4.022456D+00 MO Center= -1.7D-01, 6.7D-01, -9.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.549440 3 C s 14 -2.776865 1 C s 39 1.974446 2 C s 46 1.763110 2 C pz 44 -1.371218 2 C px 45 -1.282049 2 C py 109 -1.119951 4 Cl s 43 -1.078847 2 C s 68 -1.046451 3 C s 53 -1.009916 2 C dxx Vector 151 Occ=0.000000D+00 E= 4.056498D+00 MO Center= -1.2D+00, 3.6D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.598574 1 C s 39 -3.064669 2 C s 68 2.310761 3 C s 156 -1.473222 8 H s 40 -1.375058 2 C px 126 -1.374702 5 H s 11 -1.317803 1 C px 7 -1.224455 1 C px 137 -1.153143 6 H s 147 -1.153108 7 H s Vector 152 Occ=0.000000D+00 E= 4.120596D+00 MO Center= -1.9D+00, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.772168 1 C py 130 0.774977 5 H py 133 -0.767679 5 H py 13 0.561621 1 C pz 131 0.563519 5 H pz 134 -0.558284 5 H pz 8 -0.515393 1 C py 27 0.499464 1 C dyy 29 -0.499566 1 C dzz 19 0.485253 1 C dxy Vector 153 Occ=0.000000D+00 E= 4.150812D+00 MO Center= -1.6D+00, 8.5D-02, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.695497 3 C s 39 -1.536959 2 C s 14 1.218771 1 C s 55 1.193376 2 C dxz 28 1.183091 1 C dyz 82 -1.154496 3 C dxx 71 0.989631 3 C pz 42 0.908484 2 C pz 166 0.898595 9 H s 13 -0.888821 1 C pz Vector 154 Occ=0.000000D+00 E= 4.163803D+00 MO Center= -2.2D-01, 6.8D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.874618 2 C s 68 -3.028338 3 C s 55 2.073268 2 C dxz 54 -1.507534 2 C dxy 166 1.504088 9 H s 82 -1.458838 3 C dxx 72 -1.339880 3 C s 69 1.237221 3 C px 57 -1.212835 2 C dyz 14 1.140743 1 C s Vector 155 Occ=0.000000D+00 E= 4.187613D+00 MO Center= -6.1D-01, 6.8D-01, -9.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.525212 3 C s 39 -2.834442 2 C s 64 -2.735194 3 C s 82 -2.636046 3 C dxx 166 2.068357 9 H s 57 -2.041501 2 C dyz 14 -1.732073 1 C s 43 1.599654 2 C s 58 1.520400 2 C dzz 126 1.384358 5 H s Vector 156 Occ=0.000000D+00 E= 4.267848D+00 MO Center= -1.3D+00, 2.7D-01, -3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -3.383440 2 C s 10 3.235864 1 C s 93 -2.530606 4 Cl s 68 2.025650 3 C s 166 -1.984968 9 H s 82 1.678224 3 C dxx 11 1.560989 1 C px 42 1.443540 2 C pz 57 1.401459 2 C dyz 72 1.361268 3 C s Vector 157 Occ=0.000000D+00 E= 4.480994D+00 MO Center= -2.9D-01, 5.3D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.733062 2 C s 14 4.626894 1 C s 72 4.526711 3 C s 109 -3.603563 4 Cl s 68 -3.343063 3 C s 39 3.089190 2 C s 93 2.780689 4 Cl s 46 2.520601 2 C pz 156 2.043217 8 H s 45 -1.832787 2 C py Vector 158 Occ=0.000000D+00 E= 4.585172D+00 MO Center= 6.2D-01, -3.4D-01, 4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 10.167638 4 Cl s 92 6.298547 4 Cl s 14 5.900407 1 C s 109 -5.751386 4 Cl s 119 -3.999125 4 Cl dxx 122 -3.888651 4 Cl dyy 124 -3.864188 4 Cl dzz 91 -3.428501 4 Cl s 44 2.988713 2 C px 116 -2.949545 4 Cl dyy Vector 159 Occ=0.000000D+00 E= 4.773698D+00 MO Center= -5.9D-01, 4.1D-01, -5.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.221834 4 Cl s 14 -2.914638 1 C s 109 -2.639370 4 Cl s 43 2.598341 2 C s 6 -2.502104 1 C s 53 2.483547 2 C dxx 64 -2.317359 3 C s 82 -2.291008 3 C dxx 166 2.298797 9 H s 156 2.250100 8 H s Vector 160 Occ=0.000000D+00 E= 5.071922D+00 MO Center= 5.2D-01, 8.9D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.042341 1 C s 44 3.247372 2 C px 72 -2.258837 3 C s 109 -2.268841 4 Cl s 73 -1.642811 3 C px 65 1.385057 3 C px 167 1.359017 9 H s 93 1.326590 4 Cl s 75 -1.191781 3 C pz 157 -1.095827 8 H s Vector 161 Occ=0.000000D+00 E= 5.075679D+00 MO Center= -1.8D+00, 1.3D-02, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.163327 1 C py 136 -0.871837 6 H s 146 0.871773 7 H s 150 0.859715 7 H py 9 0.846157 1 C pz 141 0.798342 6 H pz 19 -0.738141 1 C dxy 21 -0.598235 1 C dyy 23 0.598258 1 C dzz 20 -0.536904 1 C dxz Vector 162 Occ=0.000000D+00 E= 5.107631D+00 MO Center= -2.3D-02, 7.4D-01, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.666997 2 C s 14 -3.034831 1 C s 44 -2.085278 2 C px 36 2.006099 2 C px 67 -1.979925 3 C pz 39 -1.893841 2 C s 35 1.696656 2 C s 72 -1.539602 3 C s 38 -1.511188 2 C pz 66 1.439640 3 C py Vector 163 Occ=0.000000D+00 E= 5.215840D+00 MO Center= -1.4D+00, 4.8D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.720781 2 C s 14 -1.852647 1 C s 55 -1.842626 2 C dxz 57 1.534792 2 C dyz 82 1.507201 3 C dxx 126 -1.403461 5 H s 9 -1.344875 1 C pz 44 -1.348000 2 C px 54 1.339790 2 C dxy 39 -1.291796 2 C s Vector 164 Occ=0.000000D+00 E= 8.660686D+00 MO Center= 1.7D-01, 5.4D-01, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.857556 2 C s 39 -5.158646 2 C s 64 -5.065079 3 C s 35 -4.786841 2 C s 72 -3.438987 3 C s 14 -3.331438 1 C s 68 -2.997459 3 C s 47 2.388389 2 C dxx 50 2.376365 2 C dyy 52 2.366744 2 C dzz Vector 165 Occ=0.000000D+00 E= 8.853060D+00 MO Center= -1.5D+00, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.405234 1 C s 6 6.463046 1 C s 14 3.609756 1 C s 21 -3.108071 1 C dyy 23 -3.104316 1 C dzz 18 -3.068514 1 C dxx 43 -2.903556 2 C s 29 -2.473157 1 C dzz 27 -2.432722 1 C dyy 24 -2.390342 1 C dxx Vector 166 Occ=0.000000D+00 E= 8.968765D+00 MO Center= 1.4D-01, 5.9D-01, -8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.428134 2 C s 68 -6.154512 3 C s 64 -4.467281 3 C s 35 4.062536 2 C s 43 -3.208494 2 C s 72 3.047212 3 C s 10 -2.752138 1 C s 79 2.296426 3 C dyy 81 2.296728 3 C dzz 76 2.278278 3 C dxx Vector 167 Occ=0.000000D+00 E= 1.439377D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.274211 4 Cl s 92 4.877102 4 Cl s 90 -3.143901 4 Cl s 109 -3.088362 4 Cl s 113 -2.629154 4 Cl dxx 116 -2.632380 4 Cl dyy 118 -2.632925 4 Cl dzz 14 2.283940 1 C s 119 -2.087034 4 Cl dxx 122 -2.072610 4 Cl dyy Vector 168 Occ=0.000000D+00 E= 2.595806D+01 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.789277 4 Cl py 95 2.764663 4 Cl py 99 2.028158 4 Cl pz 96 2.010260 4 Cl pz 101 -1.973028 4 Cl py 102 -1.434642 4 Cl pz 104 1.049688 4 Cl py 105 0.763257 4 Cl pz 107 -0.509277 4 Cl py 108 -0.370309 4 Cl pz Vector 169 Occ=0.000000D+00 E= 2.624813D+01 MO Center= 6.5D-01, -6.5D-01, 9.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.996402 3 C s 97 -3.095919 4 Cl px 94 -3.076809 4 Cl px 14 -2.921626 1 C s 43 -2.584618 2 C s 44 -2.378987 2 C px 100 2.240170 4 Cl px 46 1.804674 2 C pz 45 -1.312219 2 C py 103 -1.292697 4 Cl px Vector 170 Occ=0.000000D+00 E= 2.746771D+01 MO Center= 6.3D-01, -6.3D-01, 8.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 2.592262 4 Cl pz 99 2.578895 4 Cl pz 10 2.390542 1 C s 102 -2.068353 4 Cl pz 43 -1.888413 2 C s 95 -1.884897 4 Cl py 98 -1.875177 4 Cl py 105 1.694205 4 Cl pz 94 1.632770 4 Cl px 97 1.624553 4 Cl px Vector 171 Occ=0.000000D+00 E= 3.478264D+01 MO Center= 1.9D-01, 6.2D-01, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.365134 2 C s 64 -5.364046 3 C s 39 -4.850006 2 C s 68 -4.767960 3 C s 14 -4.076973 1 C s 60 3.338330 3 C s 35 -3.195111 2 C s 72 -2.819199 3 C s 31 2.724273 2 C s 6 -2.095230 1 C s Vector 172 Occ=0.000000D+00 E= 3.551816D+01 MO Center= -1.5D+00, 2.5D-01, -3.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.881737 1 C s 6 5.731408 1 C s 2 -4.398597 1 C s 14 3.018130 1 C s 29 -2.731834 1 C dzz 21 -2.695463 1 C dyy 23 -2.687390 1 C dzz 18 -2.648316 1 C dxx 24 -2.653225 1 C dxx 27 -2.642642 1 C dyy Vector 173 Occ=0.000000D+00 E= 3.580760D+01 MO Center= 1.3D-01, 5.1D-01, -7.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.637609 2 C s 68 -6.812040 3 C s 43 -5.559738 2 C s 72 4.461136 3 C s 35 4.335225 2 C s 31 -3.600478 2 C s 64 -3.127600 3 C s 60 2.833584 3 C s 53 -2.519483 2 C dxx 56 -2.475881 2 C dyy Vector 174 Occ=0.000000D+00 E= 2.213772D+02 MO Center= 6.6D-01, -6.6D-01, 9.0D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.979050 4 Cl s 90 -1.766028 4 Cl s 88 -1.555287 4 Cl s 93 1.188015 4 Cl s 92 1.091579 4 Cl s 91 0.776988 4 Cl s 109 -0.712575 4 Cl s 113 -0.622721 4 Cl dxx 116 -0.623294 4 Cl dyy 118 -0.623393 4 Cl dzz center of mass -------------- x = 0.11241979 y = -0.08313461 z = 0.11433383 moments of inertia (a.u.) ------------------ 314.262508160709 44.819045028919 -61.638752226833 44.819045028919 438.722793937675 144.181183213497 -61.638752226833 144.181183213497 345.270467237505 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000 1 1 0 0 -0.542180 -0.110674 -0.110674 -0.320832 1 0 1 0 0.419702 0.102903 0.102903 0.213897 1 0 0 1 -0.577533 -0.141688 -0.141688 -0.294157 2 2 0 0 -21.706396 -82.597514 -82.597514 143.488633 2 1 1 0 0.145355 10.715861 10.715861 -21.286367 2 1 0 1 -0.197107 -14.735908 -14.735908 29.274708 2 0 2 0 -23.995868 -43.487535 -43.487535 62.979202 2 0 1 1 -1.209290 38.903679 38.903679 -79.016648 2 0 0 2 -23.205296 -68.699926 -68.699926 114.194556 Task times cpu: 3.1s wall: 3.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-189824.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 20 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.37745429200172431 Task times cpu: 1.1s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-189824.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 21 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.23542163423136203 Task times cpu: 0.9s wall: 0.9s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays 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 62 current total bytes 0 0 maximum total bytes 80120 33202936 maximum total K-bytes 81 33203 maximum total M-bytes 1 34 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, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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: 103.6s wall: 103.6s SLURM_JOB_ID: 260183 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 260183 eric.bylaska bsc120c 1 602 20.067 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME