argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-185696/nwchemarrows-2024-8-29-19-30-185696.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-185696 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-185696 ######################### START NWCHEM INPUT DECK - NWJOB 185696 ######################## # # NWChemJobId: 66d0caf708d276b67829138f # # NWChem Input Generation (tnt_submit5) - The current time is Thu Aug 29 12:24:31 2024 # - adding tag homolumoresubmitjob:25943:homolumoresubmitjob osmiles:OC(=O)CC[C@@H](C(=O)O)N:osmiles to input deck. # # - pubchem_synonyms = ['L-glutamic acid', 'GLUTAMIC ACID', '56-86-0', '(2S)-2-Aminopentanedioic acid', 'L-glutamate', '(S)-2-Aminopentanedioic acid', 'Glutamidex', 'H-Glu-OH', 'Glutaminol', 'glutacid', 'Glutamicol', 'Glutaton', 'Aciglut', 'L-Glutaminic # # - queue_number = 185696 # - mformula = C5H9N1O4 # - name = /srv/arrows/Projects/Work/homolumo-25943.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = OC(=O)CC[C@@H](C(=O)O)N # - csmiles = OC(=O)CC[C@@H](C(=O)O)N # - InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 # - InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N # - pubchem_cid = 33032 # - pubchem_smiles = C(CC(=O)O)[C@@H](C(=O)O)N # - pubchem_iupac = (2S)-2-aminopentanedioic acid # - pubchem_synonym0 = L-glutamic acid # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 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 # # # # O O O # __ _ # __ \_ _/ \_ # \_ \_ _/ \_ # | | \_ \__/ \ H # | | H \_| # | | | # | | / | # H |_| \_ | # _/ \_ / / | # ___ _/ \_ | / | # \_ __/ \_ / / | # \_ |/ | # O \_/ _________ H # / \__ __/\ # / \_ _/ \ # / \__ __/ \ # / \\_/ \ # / / \ \ # | | # H ______ N / \ H # / \ # \ / \ # | # \ H H # \ # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:25943:homolumoresubmitjob osmiles:OC(=O)CC[C@@H](C(=O)O)N:osmiles echo start dft-b3lyp-185696 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -1.792471 0.126951 1.461206 C -1.611951 1.264725 0.768647 O -1.821635 2.338724 1.269904 C -1.105088 1.108227 -0.661667 C 0.429152 1.037938 -0.748106 C 1.121019 -0.100957 0.030624 H 0.911037 0.020319 1.094425 C 0.547258 -1.470654 -0.368476 O -0.567028 -1.834447 -0.057692 O 1.359259 -2.223739 -1.097505 N 2.567638 -0.092782 -0.242212 H -1.510737 -0.651686 0.934858 H -1.432348 1.990211 -1.207452 H -1.553811 0.233359 -1.129507 H 0.843795 1.976371 -0.374890 H 0.712224 0.957239 -1.800592 H 2.199017 -1.710582 -1.155328 H 3.112022 -0.259540 0.593715 H 2.871808 0.786108 -0.638809 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.096000 1.576000 2.096000 2.096000 2.096000 1.172000 2.096000 1.576000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-185696.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 39 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-185696.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 40 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 185696 ######################## ================================================================================ 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-pg0-6 program = /opt/nwchem/bin/nwchem date = Thu Aug 29 21:49:12 2024 compiled = Sun_Aug_25_02:17:37_2024 source = /nwchem nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-656-gd690e06521 ga revision = 5.8.0 use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-185696/nwchemarrows-2024-8-29-19-30-185696.nw prefix = dft-b3lyp-185696. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-185696/dft-b3lyp-185696.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847640 doubles = 738.9 Mbytes stack = 96847641 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036792 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-185696 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-185696 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 ------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.76469937 0.11428547 1.44384226 2 C 6.0000 -1.58417937 1.25205947 0.75128326 3 O 8.0000 -1.79386337 2.32605847 1.25254026 4 C 6.0000 -1.07731637 1.09556147 -0.67903074 5 C 6.0000 0.45692363 1.02527247 -0.76546974 6 C 6.0000 1.14879063 -0.11362253 0.01326026 7 H 1.0000 0.93880863 0.00765347 1.07706126 8 C 6.0000 0.57502963 -1.48331953 -0.38583974 9 O 8.0000 -0.53925637 -1.84711253 -0.07505574 10 O 8.0000 1.38703063 -2.23640453 -1.11486874 11 N 7.0000 2.59540963 -0.10544753 -0.25957574 12 H 1.0000 -1.48296537 -0.66435153 0.91749426 13 H 1.0000 -1.40457637 1.97754547 -1.22481574 14 H 1.0000 -1.52603937 0.22069347 -1.14687074 15 H 1.0000 0.87156663 1.96370547 -0.39225374 16 H 1.0000 0.73999563 0.94457347 -1.81795574 17 H 1.0000 2.22678863 -1.72324753 -1.17269174 18 H 1.0000 3.13979363 -0.27220553 0.57635126 19 H 1.0000 2.89957963 0.77344247 -0.65617274 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 568.6514768106 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 19 geometry O -1.76469937 0.11428547 1.44384226 C -1.58417937 1.25205947 0.75128326 O -1.79386337 2.32605847 1.25254026 C -1.07731637 1.09556147 -0.67903074 C 0.45692363 1.02527247 -0.76546974 C 1.14879063 -0.11362253 0.01326026 H 0.93880863 0.00765347 1.07706126 C 0.57502963 -1.48331953 -0.38583974 O -0.53925637 -1.84711253 -0.07505574 O 1.38703063 -2.23640453 -1.11486874 N 2.59540963 -0.10544753 -0.25957574 H -1.48296537 -0.66435153 0.91749426 H -1.40457637 1.97754547 -1.22481574 H -1.52603937 0.22069347 -1.14687074 H 0.87156663 1.96370547 -0.39225374 H 0.73999563 0.94457347 -1.81795574 H 2.22678863 -1.72324753 -1.17269174 H 3.13979363 -0.27220553 0.57635126 H 2.89957963 0.77344247 -0.65617274 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.54009 | 1.34416 3 O | 2 C | 2.27451 | 1.20362 4 C | 2 C | 2.88281 | 1.52552 5 C | 4 C | 2.90693 | 1.53828 6 C | 5 C | 2.91666 | 1.54343 7 H | 6 C | 2.06186 | 1.09109 8 C | 6 C | 2.90585 | 1.53771 9 O | 8 C | 2.29161 | 1.21267 10 O | 8 C | 2.50556 | 1.32588 11 N | 6 C | 2.78195 | 1.47215 12 H | 1 O | 1.85414 | 0.98117 13 H | 4 C | 2.05527 | 1.08760 14 H | 4 C | 2.05765 | 1.08886 15 H | 5 C | 2.06307 | 1.09173 16 H | 5 C | 2.06523 | 1.09287 17 H | 10 O | 1.86295 | 0.98583 18 H | 11 N | 1.91127 | 1.01140 19 H | 11 N | 1.91064 | 1.01107 ------------------------------------------------------------------------------ number of included internuclear distances: 18 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 12 H | 110.90 1 O | 2 C | 3 O | 121.15 1 O | 2 C | 4 C | 116.16 3 O | 2 C | 4 C | 122.68 2 C | 4 C | 5 C | 112.88 2 C | 4 C | 13 H | 106.70 2 C | 4 C | 14 H | 110.39 5 C | 4 C | 13 H | 108.00 5 C | 4 C | 14 H | 110.50 13 H | 4 C | 14 H | 108.18 4 C | 5 C | 6 C | 116.90 4 C | 5 C | 15 H | 108.68 4 C | 5 C | 16 H | 108.41 6 C | 5 C | 15 H | 106.95 6 C | 5 C | 16 H | 108.38 15 H | 5 C | 16 H | 107.12 5 C | 6 C | 7 H | 108.88 5 C | 6 C | 8 C | 111.04 5 C | 6 C | 11 N | 110.05 7 H | 6 C | 8 C | 106.28 7 H | 6 C | 11 N | 111.67 8 C | 6 C | 11 N | 108.87 6 C | 8 C | 9 O | 122.93 6 C | 8 C | 10 O | 114.84 9 O | 8 C | 10 O | 122.23 8 C | 10 O | 17 H | 104.97 6 C | 11 N | 18 H | 112.01 6 C | 11 N | 19 H | 111.91 18 H | 11 N | 19 H | 107.79 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== 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 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 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C5H9N1O4 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 H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d 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 -3.33479826 0.21596823 2.72846624 1.576 2 -2.99366493 2.36604933 1.41971949 2.096 3 -3.38991023 4.39561315 2.36695787 1.576 4 -2.03583275 2.07031099 -1.28318204 2.096 5 0.86346046 1.93748404 -1.44652807 2.096 6 2.17089951 -0.21471544 0.02505825 2.096 7 1.77409106 0.01446297 2.03535065 1.172 8 1.08664843 -2.80306746 -0.72913139 2.096 9 -1.01904678 -3.49053654 -0.14183479 1.576 10 2.62110783 -4.22619175 -2.10679644 1.576 11 4.90461303 -0.19926693 -0.49052703 2.126 12 -2.80239820 -1.25544234 1.73381274 1.172 13 -2.65426447 3.73701908 -2.31456614 1.172 14 -2.88379626 0.41705019 -2.16727145 1.172 15 1.64702211 3.71086527 -0.74125209 1.172 16 1.39838897 1.78498504 -3.43543821 1.172 17 4.20802034 -3.25646563 -2.21606606 1.172 18 5.93334962 -0.51439386 1.08914595 1.172 19 5.47941098 1.46159434 -1.23998669 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 53, 0 ) 0 2 ( 48, 0 ) 0 3 ( 65, 0 ) 0 4 ( 47, 0 ) 0 5 ( 39, 0 ) 0 6 ( 21, 0 ) 0 7 ( 29, 0 ) 0 8 ( 48, 0 ) 0 9 ( 50, 0 ) 0 10 ( 53, 0 ) 0 11 ( 81, 0 ) 0 12 ( 24, 0 ) 0 13 ( 31, 0 ) 0 14 ( 27, 0 ) 0 15 ( 30, 0 ) 0 16 ( 29, 0 ) 0 17 ( 28, 0 ) 0 18 ( 21, 0 ) 0 19 ( 21, 0 ) 0 number of -cosmo- surface points = 745 molecular surface = 164.933 angstrom**2 molecular volume = 101.301 angstrom**3 G(cav/disp) = 1.685 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 8.000 1.576 2 6.000 2.096 3 8.000 1.576 4 6.000 2.096 5 6.000 2.096 6 6.000 2.096 7 1.000 1.172 8 6.000 2.096 9 8.000 1.576 10 8.000 1.576 11 7.000 2.126 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 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: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 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 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.14549E-06 Largest S eigenvalue : 6.14549E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.15D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -546.26306373 Non-variational initial energy ------------------------------ Total energy = -551.916876 1-e energy = -1874.111826 2-e energy = 753.543473 HOMO = -0.317735 LUMO = 0.006347 WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-185696/dft-b3lyp-185696.movecs Time after variat. SCF: 3.9 Time prior to 1st pass: 3.9 Grid integrated density: 77.999038979690 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96835440 Stack Space remaining (MW): 96.85 96845116 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -551.4159246206 -1.12D+03 4.25D+01 3.70D+00 5.5 Grid integrated density: 78.000107315759 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -547.9146486173 3.50D+00 4.25D+01 1.96D+01 7.1 d= 0,ls=0.0,diis 3 -551.6580602225 -3.74D+00 6.29D-03 1.71D+00 8.3 d= 0,ls=0.0,diis 4 -551.8034450646 -1.45D-01 1.66D-03 3.71D-01 9.6 d= 0,ls=0.0,diis 5 -551.8274449897 -2.40D-02 5.33D-04 8.34D-02 10.8 Resetting Diis d= 0,ls=0.0,diis 6 -551.8348025496 -7.36D-03 1.32D-04 4.19D-03 12.1 d= 0,ls=0.0,diis 7 -551.8350796610 -2.77D-04 1.43D-04 1.15D-03 13.3 d= 0,ls=0.0,diis 8 -551.8347115039 3.68D-04 9.51D-05 5.33D-03 14.7 d= 0,ls=0.0,diis 9 -551.8351814183 -4.70D-04 9.06D-06 2.41D-05 15.9 d= 0,ls=0.0,diis 10 -551.8351834378 -2.02D-06 2.35D-06 1.02D-06 17.1 d= 0,ls=0.0,diis 11 -551.8351835163 -7.85D-08 8.89D-07 1.53D-07 18.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.83 96832432 Stack Space remaining (MW): 96.85 96845116 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -551.8614087551 -2.62D-02 3.21D-03 1.77D-02 19.9 d= 0,ls=0.0,diis 2 -551.8655825421 -4.17D-03 3.01D-04 1.59D-02 21.3 d= 0,ls=0.0,diis 3 -551.8666801464 -1.10D-03 1.74D-04 4.78D-03 22.8 d= 0,ls=0.0,diis 4 -551.8670676518 -3.88D-04 5.63D-05 2.85D-04 24.1 d= 0,ls=0.0,diis 5 -551.8670852601 -1.76D-05 1.97D-05 8.87D-05 25.4 d= 0,ls=0.0,diis 6 -551.8670926559 -7.40D-06 4.87D-06 3.69D-06 26.7 d= 0,ls=0.0,diis 7 -551.8670929733 -3.17D-07 1.11D-06 3.87D-07 28.6 Total DFT energy = -551.867092973341 One electron energy = -1880.642601713894 Coulomb energy = 832.289748068119 Exchange-Corr. energy = -71.882904099922 Nuclear repulsion energy = 568.651476810635 COSMO energy = -0.282812038279 Numeric. integr. density = 78.000042544742 Total iterative time = 24.7s COSMO solvation results ----------------------- gas phase energy = -551.835183516283 sol phase energy = -551.867092973341 (electrostatic) solvation energy = 0.031909457058 ( 20.02 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.919125D+01 MO Center= 1.4D+00, -2.2D+00, -1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.552697 10 O s 244 0.463234 10 O s 252 0.040636 10 O s 198 0.031296 8 C s Vector 2 Occ=2.000000D+00 E=-1.918077D+01 MO Center= -1.8D+00, 1.1D-01, 1.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552704 1 O s 2 0.463204 1 O s 10 0.036841 1 O s 43 0.032576 2 C s Vector 3 Occ=2.000000D+00 E=-1.914895D+01 MO Center= -5.4D-01, -1.8D+00, -7.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.552697 9 O s 215 0.463178 9 O s 223 0.045805 9 O s 198 0.038668 8 C s Vector 4 Occ=2.000000D+00 E=-1.913660D+01 MO Center= -1.8D+00, 2.3D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552671 3 O s 60 0.463303 3 O s 68 0.042907 3 O s 43 0.027559 2 C s Vector 5 Occ=2.000000D+00 E=-1.432861D+01 MO Center= 2.6D+00, -1.1D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.559194 11 N s 273 0.457364 11 N s 281 0.049456 11 N s 285 -0.042906 11 N s 159 0.032887 6 C s 101 -0.030625 4 C s Vector 6 Occ=2.000000D+00 E=-1.033188D+01 MO Center= 5.8D-01, -1.5D+00, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565276 8 C s 186 0.453043 8 C s 194 0.081961 8 C s 190 0.026131 8 C s Vector 7 Occ=2.000000D+00 E=-1.032573D+01 MO Center= -1.6D+00, 1.3D+00, 7.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565277 2 C s 31 0.453148 2 C s 39 0.082078 2 C s 35 0.025914 2 C s Vector 8 Occ=2.000000D+00 E=-1.023989D+01 MO Center= 1.1D+00, -1.1D-01, 1.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565337 6 C s 147 0.452803 6 C s 155 0.083369 6 C s 151 0.026572 6 C s Vector 9 Occ=2.000000D+00 E=-1.020173D+01 MO Center= 4.6D-01, 1.0D+00, -7.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565124 5 C s 118 0.452773 5 C s 126 0.068429 5 C s 122 0.030177 5 C s Vector 10 Occ=2.000000D+00 E=-1.019699D+01 MO Center= -1.1D+00, 1.1D+00, -6.8D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565088 4 C s 89 0.452771 4 C s 97 0.075769 4 C s 93 0.029220 4 C s Vector 11 Occ=2.000000D+00 E=-1.134903D+00 MO Center= 7.1D-01, -1.8D+00, -6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.389248 10 O s 219 0.269120 9 O s 252 0.242170 10 O s 190 0.227747 8 C s 223 0.157270 9 O s 244 -0.131131 10 O s 194 0.121431 8 C s 186 -0.099421 8 C s 198 0.097827 8 C s 215 -0.091984 9 O s Vector 12 Occ=2.000000D+00 E=-1.120169D+00 MO Center= -1.6D+00, 9.0D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.378726 1 O s 64 0.285473 3 O s 10 0.231311 1 O s 35 0.231655 2 C s 68 0.179013 3 O s 2 -0.127371 1 O s 39 0.103226 2 C s 31 -0.099882 2 C s 60 -0.098087 3 O s 43 0.083727 2 C s Vector 13 Occ=2.000000D+00 E=-1.055794D+00 MO Center= 2.3D-01, -1.6D+00, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.389374 9 O s 248 -0.320584 10 O s 223 0.289724 9 O s 252 -0.206597 10 O s 215 -0.134689 9 O s 191 -0.121958 8 C px 64 -0.110650 3 O s 244 0.107778 10 O s 187 -0.102869 8 C px 68 -0.090952 3 O s Vector 14 Occ=2.000000D+00 E=-1.041339D+00 MO Center= -1.6D+00, 1.0D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.374349 3 O s 6 0.349030 1 O s 68 -0.265039 3 O s 10 0.220623 1 O s 37 -0.130615 2 C py 60 0.128921 3 O s 2 -0.117242 1 O s 219 -0.111211 9 O s 33 -0.110057 2 C py 59 0.083698 3 O s Vector 15 Occ=2.000000D+00 E=-9.187067D-01 MO Center= 2.1D+00, -2.7D-02, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.422690 11 N s 151 0.238945 6 C s 281 0.222397 11 N s 273 -0.147317 11 N s 122 0.103010 5 C s 272 -0.096709 11 N s 147 -0.089063 6 C s 248 -0.080902 10 O s 371 0.072655 19 H s 361 0.071477 18 H s Vector 16 Occ=2.000000D+00 E=-8.103145D-01 MO Center= 2.1D-02, 8.3D-01, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.294545 5 C s 93 0.292146 4 C s 277 -0.176044 11 N s 97 0.112526 4 C s 89 -0.109986 4 C s 151 0.107889 6 C s 118 -0.106200 5 C s 281 -0.098390 11 N s 35 0.091641 2 C s 88 -0.073682 4 C s Vector 17 Occ=2.000000D+00 E=-7.294890D-01 MO Center= 4.6D-01, 1.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.286932 6 C s 93 -0.242573 4 C s 277 -0.185892 11 N s 190 0.164377 8 C s 35 -0.132178 2 C s 147 -0.099704 6 C s 219 -0.089938 9 O s 89 0.088256 4 C s 97 -0.086218 4 C s 192 0.084034 8 C py Vector 18 Occ=2.000000D+00 E=-6.622945D-01 MO Center= 1.0D-01, 2.3D-01, -2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.286693 5 C s 190 -0.218110 8 C s 35 -0.196511 2 C s 223 0.119616 9 O s 93 -0.117888 4 C s 151 -0.104768 6 C s 153 0.103084 6 C py 64 0.100669 3 O s 219 0.100551 9 O s 8 -0.099094 1 O py Vector 19 Occ=2.000000D+00 E=-6.323601D-01 MO Center= -1.7D-01, -5.0D-01, 7.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.199655 1 O py 249 -0.176445 10 O px 4 0.136442 1 O py 122 0.136045 5 C s 12 0.131988 1 O py 245 -0.120751 10 O px 253 -0.120895 10 O px 192 -0.105987 8 C py 302 -0.106074 12 H s 38 0.093320 2 C pz Vector 20 Occ=2.000000D+00 E=-6.211526D-01 MO Center= -7.8D-02, -7.7D-01, 3.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.211993 10 O px 8 0.210158 1 O py 35 0.178147 2 C s 190 -0.171369 8 C s 245 0.144722 10 O px 4 0.143668 1 O py 253 0.141358 10 O px 12 0.138380 1 O py 219 0.111348 9 O s 68 -0.108367 3 O s Vector 21 Occ=2.000000D+00 E=-5.523860D-01 MO Center= 2.7D-01, 2.8D-04, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.161352 8 C s 151 -0.131103 6 C s 35 -0.122105 2 C s 153 -0.113873 6 C py 96 -0.112597 4 C pz 176 -0.108692 7 H s 125 -0.102614 5 C pz 252 -0.102704 10 O s 154 -0.101153 6 C pz 192 0.100767 8 C py Vector 22 Occ=2.000000D+00 E=-5.308308D-01 MO Center= 1.0D+00, 7.3D-03, -1.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.158434 11 N pz 154 0.142610 6 C pz 362 0.137777 18 H s 35 -0.132815 2 C s 276 0.111759 11 N pz 361 0.104008 18 H s 150 0.098951 6 C pz 284 0.099020 11 N pz 158 0.091138 6 C pz 176 0.089457 7 H s Vector 23 Occ=2.000000D+00 E=-5.154241D-01 MO Center= 2.7D-01, -3.1D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.167865 11 N px 223 -0.164086 9 O s 190 0.159918 8 C s 219 -0.155181 9 O s 152 -0.138068 6 C px 220 0.130660 9 O px 282 0.117874 11 N px 151 -0.114703 6 C s 221 0.115174 9 O py 274 0.114239 11 N px Vector 24 Occ=2.000000D+00 E=-5.090184D-01 MO Center= -5.1D-02, 2.8D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.151670 3 O s 252 0.133634 10 O s 64 0.132139 3 O s 35 -0.112182 2 C s 95 -0.106365 4 C py 322 0.106872 14 H s 124 -0.103473 5 C py 248 0.103610 10 O s 66 0.102862 3 O py 250 -0.101412 10 O py Vector 25 Occ=2.000000D+00 E=-4.952453D-01 MO Center= -3.1D-01, -1.8D-01, 9.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.188426 9 O px 223 -0.144513 9 O s 224 0.143692 9 O px 101 0.134056 4 C s 216 0.134185 9 O px 219 -0.108547 9 O s 191 -0.107503 8 C px 10 0.104294 1 O s 6 0.098914 1 O s 9 0.097773 1 O pz Vector 26 Occ=2.000000D+00 E=-4.782948D-01 MO Center= -4.6D-01, 4.4D-01, 3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.205039 3 O py 68 0.180562 3 O s 64 0.156253 3 O s 37 -0.148934 2 C py 70 0.149220 3 O py 62 0.147491 3 O py 251 0.121783 10 O pz 193 0.113599 8 C pz 33 -0.106452 2 C py 255 0.104640 10 O pz Vector 27 Occ=2.000000D+00 E=-4.701260D-01 MO Center= 3.4D-02, 3.3D-01, 2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.141949 1 O pz 101 -0.134563 4 C s 43 0.131892 2 C s 279 0.122060 11 N py 372 0.122247 19 H s 280 -0.121639 11 N pz 13 0.111667 1 O pz 65 0.106715 3 O px 38 0.103977 2 C pz 36 0.103289 2 C px Vector 28 Occ=2.000000D+00 E=-4.630614D-01 MO Center= -2.8D-02, -4.6D-02, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.149260 2 C px 222 -0.140456 9 O pz 101 -0.137925 4 C s 278 -0.137105 11 N px 251 -0.123021 10 O pz 65 0.117030 3 O px 226 -0.117607 9 O pz 152 0.112660 6 C px 191 -0.108837 8 C px 7 0.106472 1 O px Vector 29 Occ=2.000000D+00 E=-4.477990D-01 MO Center= -3.8D-02, 1.2D-01, -2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.165393 10 O py 254 0.139384 10 O py 246 0.113854 10 O py 7 -0.112269 1 O px 95 0.110838 4 C py 125 0.111235 5 C pz 66 0.099459 3 O py 11 -0.098187 1 O px 101 -0.097906 4 C s 193 -0.095094 8 C pz Vector 30 Occ=2.000000D+00 E=-4.184919D-01 MO Center= -2.0D-02, -3.0D-01, -4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.140092 4 C py 251 -0.122872 10 O pz 252 0.122464 10 O s 125 -0.121649 5 C pz 250 -0.120543 10 O py 43 -0.117900 2 C s 192 0.114070 8 C py 153 -0.112459 6 C py 255 -0.109612 10 O pz 312 0.107150 13 H s Vector 31 Occ=2.000000D+00 E=-4.074263D-01 MO Center= -3.2D-01, 6.9D-02, 5.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.173133 6 C s 250 0.165901 10 O py 130 0.156430 5 C s 254 0.138092 10 O py 9 -0.136186 1 O pz 66 -0.125747 3 O py 13 -0.115393 1 O pz 154 0.114991 6 C pz 246 0.114968 10 O py 124 0.112700 5 C py Vector 32 Occ=2.000000D+00 E=-3.908871D-01 MO Center= 9.2D-03, 5.7D-01, -2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.168697 4 C px 198 0.165615 8 C s 123 -0.164567 5 C px 342 -0.127954 16 H s 159 -0.118433 6 C s 127 -0.116388 5 C px 90 0.114040 4 C px 119 -0.109925 5 C px 125 0.110298 5 C pz 130 -0.105507 5 C s Vector 33 Occ=2.000000D+00 E=-3.762689D-01 MO Center= 5.3D-02, 3.1D-01, -3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.161698 5 C px 94 0.153422 4 C px 101 -0.143409 4 C s 332 -0.141958 15 H s 127 -0.120105 5 C px 9 -0.117973 1 O pz 221 -0.118463 9 O py 225 -0.116112 9 O py 322 -0.116152 14 H s 119 -0.108566 5 C px Vector 34 Occ=2.000000D+00 E=-3.628912D-01 MO Center= -2.4D-01, 6.0D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.153635 13 H s 95 0.141794 4 C py 154 -0.133821 6 C pz 9 -0.132995 1 O pz 198 0.122097 8 C s 124 -0.120963 5 C py 125 0.121386 5 C pz 311 0.112864 13 H s 13 -0.109119 1 O pz 153 0.107605 6 C py Vector 35 Occ=2.000000D+00 E=-3.509791D-01 MO Center= 3.0D-01, -1.6D+00, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 -0.256866 9 O pz 101 0.255045 4 C s 251 0.238405 10 O pz 226 -0.232596 9 O pz 255 0.222933 10 O pz 159 -0.210742 6 C s 218 -0.175783 9 O pz 247 0.162583 10 O pz 130 -0.127266 5 C s 250 -0.125364 10 O py Vector 36 Occ=2.000000D+00 E=-3.431098D-01 MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.273328 3 O px 7 0.269642 1 O px 11 0.256940 1 O px 69 -0.244158 3 O px 61 -0.187236 3 O px 3 0.184705 1 O px 9 0.145524 1 O pz 13 0.129025 1 O pz 5 0.099734 1 O pz 160 -0.099732 6 C px Vector 37 Occ=2.000000D+00 E=-3.231933D-01 MO Center= 5.7D-01, -9.9D-01, -2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.262165 9 O py 225 0.253209 9 O py 217 0.182253 9 O py 222 0.142814 9 O pz 226 0.136313 9 O pz 280 0.132606 11 N pz 284 0.122060 11 N pz 153 0.114884 6 C py 283 0.115067 11 N py 279 0.113960 11 N py Vector 38 Occ=2.000000D+00 E=-3.010862D-01 MO Center= -1.6D+00, 1.8D+00, 8.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.331936 3 O pz 71 0.312746 3 O pz 101 -0.257199 4 C s 63 0.230456 3 O pz 159 0.164008 6 C s 96 0.132798 4 C pz 66 -0.130841 3 O py 70 -0.127676 3 O py 39 0.124443 2 C s 42 -0.121907 2 C pz Vector 39 Occ=2.000000D+00 E=-2.826374D-01 MO Center= 1.8D+00, -5.4D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.232027 11 N py 283 0.224896 11 N py 280 0.204721 11 N pz 281 -0.198426 11 N s 284 0.196374 11 N pz 221 -0.161378 9 O py 275 0.160816 11 N py 225 -0.158028 9 O py 276 0.141631 11 N pz 277 -0.124034 11 N s Vector 40 Occ=0.000000D+00 E=-2.762449D-02 MO Center= 4.8D-01, -1.1D+00, -2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.941885 2 C s 178 -0.733287 7 H s 198 0.728684 8 C s 334 -0.475135 15 H s 131 0.455933 5 C px 197 0.443447 8 C pz 162 0.435395 6 C pz 193 0.305415 8 C pz 285 -0.289059 11 N s 177 -0.283519 7 H s Vector 41 Occ=0.000000D+00 E=-2.178807D-02 MO Center= -1.0D+00, 1.1D+00, 1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.537988 2 C s 198 0.836630 8 C s 344 -0.684930 16 H s 314 -0.579500 13 H s 160 0.553841 6 C px 40 -0.504265 2 C px 101 -0.455882 4 C s 162 -0.457590 6 C pz 133 -0.447451 5 C pz 324 -0.423003 14 H s Vector 42 Occ=0.000000D+00 E=-7.155891D-03 MO Center= 1.8D+00, -1.4D-01, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.069610 2 C s 198 1.594119 8 C s 160 1.243115 6 C px 285 -1.183441 11 N s 159 1.167414 6 C s 178 -1.114145 7 H s 364 -0.805293 18 H s 334 -0.779539 15 H s 130 0.738565 5 C s 200 0.686998 8 C py Vector 43 Occ=0.000000D+00 E= 3.554678D-03 MO Center= -1.0D+00, 7.0D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.902785 8 C s 159 3.783664 6 C s 130 3.035399 5 C s 101 -2.924013 4 C s 43 -2.368154 2 C s 314 1.524916 13 H s 200 -1.226356 8 C py 304 1.112807 12 H s 161 -1.073271 6 C py 131 -0.996697 5 C px Vector 44 Occ=0.000000D+00 E= 1.310211D-02 MO Center= 5.3D-01, 8.6D-01, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.172493 8 C s 130 -2.876435 5 C s 314 2.256127 13 H s 101 -1.971891 4 C s 159 -1.581820 6 C s 103 -1.535063 4 C py 200 1.349241 8 C py 334 1.303788 15 H s 178 -1.292022 7 H s 131 -1.142804 5 C px Vector 45 Occ=0.000000D+00 E= 1.587520D-02 MO Center= 7.8D-01, -2.6D-01, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 4.032145 8 C s 101 3.619974 4 C s 159 -3.086632 6 C s 43 -2.773033 2 C s 178 2.040779 7 H s 130 -1.632787 5 C s 161 1.578744 6 C py 324 -1.548926 14 H s 344 -1.438341 16 H s 354 -1.408878 17 H s Vector 46 Occ=0.000000D+00 E= 3.850056D-02 MO Center= 5.1D-01, 3.2D-01, -1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.048698 4 C s 159 -4.740621 6 C s 178 2.383943 7 H s 160 2.326763 6 C px 324 -2.244241 14 H s 130 -2.104709 5 C s 334 2.100712 15 H s 161 -2.066101 6 C py 198 -1.511689 8 C s 364 -1.498488 18 H s Vector 47 Occ=0.000000D+00 E= 4.008697D-02 MO Center= 1.3D-01, 5.8D-01, -2.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.351463 2 C s 130 -4.062679 5 C s 159 -3.901049 6 C s 314 3.463293 13 H s 198 2.409880 8 C s 304 -2.272740 12 H s 102 2.233700 4 C px 103 -2.082974 4 C py 178 2.090311 7 H s 131 2.065161 5 C px Vector 48 Occ=0.000000D+00 E= 4.064862D-02 MO Center= 1.7D-01, 7.4D-03, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.322104 4 C s 43 -7.279964 2 C s 130 4.531791 5 C s 198 -4.448749 8 C s 314 2.969912 13 H s 324 -2.925097 14 H s 104 2.884631 4 C pz 103 -2.679454 4 C py 178 -2.644455 7 H s 162 2.499166 6 C pz Vector 49 Occ=0.000000D+00 E= 4.735401D-02 MO Center= -3.6D-01, 1.4D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.508872 8 C s 101 6.237200 4 C s 159 -5.130256 6 C s 43 -3.300078 2 C s 344 3.187330 16 H s 130 -3.149904 5 C s 200 2.932067 8 C py 334 -2.527734 15 H s 46 2.337269 2 C pz 178 2.113011 7 H s Vector 50 Occ=0.000000D+00 E= 4.939165D-02 MO Center= -1.0D-01, 6.0D-01, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.917753 4 C s 43 -6.794930 2 C s 324 -5.209325 14 H s 334 -4.951671 15 H s 159 -4.925459 6 C s 344 4.778784 16 H s 103 -3.725450 4 C py 133 3.531690 5 C pz 314 3.206790 13 H s 178 3.146360 7 H s Vector 51 Occ=0.000000D+00 E= 7.288158D-02 MO Center= 1.2D+00, 6.9D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.014153 4 C s 159 -6.852089 6 C s 43 -6.000880 2 C s 178 -5.269890 7 H s 162 4.174864 6 C pz 285 3.857929 11 N s 364 3.872074 18 H s 130 -3.616311 5 C s 198 3.073052 8 C s 334 2.958643 15 H s Vector 52 Occ=0.000000D+00 E= 7.395745D-02 MO Center= -8.8D-02, -4.7D-01, 2.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.168483 2 C s 101 -7.853698 4 C s 198 5.811258 8 C s 130 -5.754449 5 C s 200 3.843862 8 C py 161 2.926893 6 C py 45 -2.633792 2 C py 46 -2.636537 2 C pz 14 -2.484826 1 O s 334 2.405075 15 H s Vector 53 Occ=0.000000D+00 E= 8.381782D-02 MO Center= 6.1D-01, 2.2D-01, 2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 7.220965 8 C s 101 6.661981 4 C s 159 -4.388608 6 C s 285 -4.181750 11 N s 131 4.145153 5 C px 178 -3.411987 7 H s 102 3.242094 4 C px 162 2.908062 6 C pz 160 2.588125 6 C px 130 -2.459282 5 C s Vector 54 Occ=0.000000D+00 E= 8.797487D-02 MO Center= -5.6D-01, 2.5D-01, 5.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.261243 2 C s 101 -5.809870 4 C s 160 5.077260 6 C px 198 4.803395 8 C s 285 -3.021495 11 N s 200 2.836782 8 C py 46 -2.765103 2 C pz 334 -2.560221 15 H s 44 2.452414 2 C px 103 -2.444776 4 C py Vector 55 Occ=0.000000D+00 E= 9.482961D-02 MO Center= 4.3D-02, -7.7D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.187274 6 C s 201 -3.572838 8 C pz 324 -3.279599 14 H s 162 3.016834 6 C pz 130 2.995651 5 C s 178 -2.571956 7 H s 314 1.908943 13 H s 101 -1.807876 4 C s 43 1.718243 2 C s 161 -1.499725 6 C py Vector 56 Occ=0.000000D+00 E= 9.870588D-02 MO Center= -3.2D-01, 5.4D-01, -4.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.974984 4 C s 43 -8.751450 2 C s 159 -7.877897 6 C s 198 5.616851 8 C s 131 5.366311 5 C px 46 4.306193 2 C pz 160 3.356244 6 C px 344 -3.259653 16 H s 102 2.968870 4 C px 162 2.832650 6 C pz Vector 57 Occ=0.000000D+00 E= 1.005488D-01 MO Center= 1.3D-01, 5.4D-02, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -10.704408 8 C s 101 10.309621 4 C s 43 -9.191394 2 C s 161 -5.652730 6 C py 104 5.083116 4 C pz 324 3.560858 14 H s 285 3.207569 11 N s 130 3.044303 5 C s 131 2.732674 5 C px 178 2.717879 7 H s Vector 58 Occ=0.000000D+00 E= 1.074830D-01 MO Center= -6.7D-01, 6.5D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.602245 8 C s 43 9.611751 2 C s 159 -6.944352 6 C s 130 -6.653999 5 C s 101 5.608014 4 C s 200 3.635091 8 C py 161 3.409916 6 C py 314 -3.390648 13 H s 304 -2.975111 12 H s 178 -2.788493 7 H s Vector 59 Occ=0.000000D+00 E= 1.107840D-01 MO Center= 1.1D+00, 2.9D-01, -4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.511168 6 C s 130 15.578313 5 C s 101 -15.146420 4 C s 198 -11.494790 8 C s 285 -8.513889 11 N s 160 7.778825 6 C px 43 5.632294 2 C s 102 -5.140344 4 C px 199 -4.701202 8 C px 162 -4.636649 6 C pz Vector 60 Occ=0.000000D+00 E= 1.223106D-01 MO Center= 4.0D-01, 6.4D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.072246 4 C s 159 -10.026563 6 C s 131 5.867344 5 C px 178 5.645439 7 H s 130 -4.847284 5 C s 314 -4.461034 13 H s 103 3.135455 4 C py 304 2.871450 12 H s 43 -2.557656 2 C s 160 -2.504367 6 C px Vector 61 Occ=0.000000D+00 E= 1.268168D-01 MO Center= 2.2D-01, 1.6D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.211849 2 C s 198 -16.858846 8 C s 101 -11.950781 4 C s 159 9.402098 6 C s 104 -8.013774 4 C pz 161 -7.973079 6 C py 130 5.868745 5 C s 131 5.845241 5 C px 46 -4.703592 2 C pz 178 -4.222617 7 H s Vector 62 Occ=0.000000D+00 E= 1.298497D-01 MO Center= -3.0D-02, 1.2D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 -8.083013 7 H s 162 7.529436 6 C pz 101 5.543821 4 C s 198 -5.513146 8 C s 131 4.824604 5 C px 132 -4.610489 5 C py 160 -4.530416 6 C px 199 4.483475 8 C px 133 -4.068251 5 C pz 334 3.530978 15 H s Vector 63 Occ=0.000000D+00 E= 1.373710D-01 MO Center= 4.5D-01, 5.9D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.644823 2 C s 101 -8.399899 4 C s 178 5.689495 7 H s 46 -5.038942 2 C pz 344 -4.311178 16 H s 334 -3.894056 15 H s 132 3.792984 5 C py 102 3.702905 4 C px 199 3.709591 8 C px 104 -2.589021 4 C pz Vector 64 Occ=0.000000D+00 E= 1.398187D-01 MO Center= 1.3D-01, 7.7D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 18.308609 8 C s 159 -15.610064 6 C s 130 -13.441298 5 C s 103 -8.379987 4 C py 101 8.186806 4 C s 161 6.416618 6 C py 43 5.653229 2 C s 324 -5.644701 14 H s 131 5.592415 5 C px 314 5.429261 13 H s Vector 65 Occ=0.000000D+00 E= 1.463618D-01 MO Center= -3.2D-01, 4.2D-01, -7.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.558674 8 C s 130 -14.167331 5 C s 159 -11.929758 6 C s 161 11.347204 6 C py 324 9.143392 14 H s 199 5.611763 8 C px 200 4.203941 8 C py 102 4.158855 4 C px 334 -4.022302 15 H s 103 3.402929 4 C py Vector 66 Occ=0.000000D+00 E= 1.515299D-01 MO Center= 1.1D+00, 4.6D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.790714 2 C s 101 -9.276390 4 C s 178 8.228566 7 H s 162 -7.979698 6 C pz 133 7.650475 5 C pz 130 -6.893274 5 C s 344 6.440180 16 H s 161 -5.371058 6 C py 104 -5.304862 4 C pz 334 -5.210546 15 H s Vector 67 Occ=0.000000D+00 E= 1.561340D-01 MO Center= 5.2D-01, 5.9D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.521981 4 C s 43 -15.278599 2 C s 198 -10.821173 8 C s 130 7.314639 5 C s 314 6.473890 13 H s 131 5.437314 5 C px 104 5.258907 4 C pz 103 -4.373150 4 C py 161 -3.725381 6 C py 159 -3.398453 6 C s Vector 68 Occ=0.000000D+00 E= 1.571180D-01 MO Center= 1.4D-02, 5.4D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.208749 4 C s 43 -19.068713 2 C s 159 -13.501158 6 C s 344 7.576423 16 H s 198 7.232132 8 C s 133 5.231034 5 C pz 324 -5.124418 14 H s 334 -4.164465 15 H s 46 4.089980 2 C pz 160 4.056117 6 C px Vector 69 Occ=0.000000D+00 E= 1.639692D-01 MO Center= -4.8D-02, 6.2D-01, -5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.721603 2 C s 159 -17.421256 6 C s 102 12.843257 4 C px 130 -12.264269 5 C s 101 12.201630 4 C s 131 9.465161 5 C px 132 -9.015682 5 C py 198 -6.899324 8 C s 160 6.617025 6 C px 334 5.360762 15 H s Vector 70 Occ=0.000000D+00 E= 1.680377D-01 MO Center= 1.6D+00, -4.1D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.471736 4 C s 159 -8.776997 6 C s 198 8.210156 8 C s 130 -6.048750 5 C s 43 -5.964005 2 C s 285 5.425852 11 N s 160 -4.172782 6 C px 374 -3.470352 19 H s 131 3.347626 5 C px 161 2.906559 6 C py Vector 71 Occ=0.000000D+00 E= 1.714126D-01 MO Center= 5.9D-01, 3.3D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.632803 8 C s 161 9.395524 6 C py 130 -8.433162 5 C s 133 -6.795358 5 C pz 103 6.573211 4 C py 159 -5.994489 6 C s 314 -4.739839 13 H s 324 4.397960 14 H s 200 3.876218 8 C py 334 3.823508 15 H s Vector 72 Occ=0.000000D+00 E= 1.927811D-01 MO Center= 1.0D+00, 3.7D-02, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.954013 4 C s 159 -15.154327 6 C s 43 -8.659975 2 C s 131 7.339022 5 C px 130 -6.629274 5 C s 132 -5.600889 5 C py 104 4.437174 4 C pz 102 4.317605 4 C px 285 3.897320 11 N s 162 3.597036 6 C pz Vector 73 Occ=0.000000D+00 E= 1.978161D-01 MO Center= -1.6D-02, 5.4D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.992403 4 C s 159 -22.597520 6 C s 198 16.876736 8 C s 130 -13.699221 5 C s 131 8.689206 5 C px 102 5.842644 4 C px 200 3.954354 8 C py 160 3.823838 6 C px 161 3.488345 6 C py 104 3.335924 4 C pz Vector 74 Occ=0.000000D+00 E= 1.991559D-01 MO Center= 7.6D-01, -7.9D-02, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.436188 4 C s 159 -15.358383 6 C s 131 11.323674 5 C px 198 -9.952522 8 C s 43 -9.764913 2 C s 285 8.854608 11 N s 132 -7.065221 5 C py 162 7.060352 6 C pz 102 6.451717 4 C px 160 -5.928089 6 C px Vector 75 Occ=0.000000D+00 E= 2.025557D-01 MO Center= 9.6D-01, 3.0D-01, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 9.653445 8 C s 101 7.403419 4 C s 178 -6.495685 7 H s 162 5.751176 6 C pz 130 -4.526605 5 C s 133 -4.450770 5 C pz 104 4.372213 4 C pz 159 -4.235816 6 C s 43 -3.485368 2 C s 334 2.976934 15 H s Vector 76 Occ=0.000000D+00 E= 2.120968D-01 MO Center= -3.9D-01, 1.1D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.846280 2 C s 101 -22.756169 4 C s 198 20.714339 8 C s 130 -18.258177 5 C s 104 -10.438147 4 C pz 161 8.421276 6 C py 159 -7.687226 6 C s 46 -7.290277 2 C pz 200 4.886324 8 C py 132 4.135062 5 C py Vector 77 Occ=0.000000D+00 E= 2.186104D-01 MO Center= 5.7D-01, -1.9D-01, -5.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.580285 4 C s 43 -12.442037 2 C s 198 8.927556 8 C s 162 7.025268 6 C pz 159 -6.908314 6 C s 178 -4.851875 7 H s 103 -4.056257 4 C py 194 -3.792347 8 C s 324 -3.440225 14 H s 161 3.242401 6 C py Vector 78 Occ=0.000000D+00 E= 2.223447D-01 MO Center= -1.6D-01, 6.6D-02, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.758415 4 C s 159 -23.887784 6 C s 43 -18.393149 2 C s 131 11.887579 5 C px 198 10.709429 8 C s 130 -9.189332 5 C s 102 7.104568 4 C px 162 5.892522 6 C pz 132 -5.609634 5 C py 14 4.561909 1 O s Vector 79 Occ=0.000000D+00 E= 2.245370D-01 MO Center= 2.0D-01, 2.6D-01, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.485815 8 C s 159 -11.010799 6 C s 130 -9.611857 5 C s 101 8.036589 4 C s 133 6.454616 5 C pz 131 6.396610 5 C px 43 5.856750 2 C s 200 5.421687 8 C py 104 -5.144283 4 C pz 334 -4.506699 15 H s Vector 80 Occ=0.000000D+00 E= 2.328153D-01 MO Center= 4.6D-01, 3.2D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 26.688372 8 C s 161 15.425514 6 C py 101 -11.028184 4 C s 133 -7.954831 5 C pz 285 -7.255687 11 N s 131 -6.524981 5 C px 130 -5.620670 5 C s 160 4.751320 6 C px 178 -4.773774 7 H s 200 4.450959 8 C py Vector 81 Occ=0.000000D+00 E= 2.424284D-01 MO Center= -3.7D-01, 9.1D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.766269 2 C s 131 9.344696 5 C px 162 6.114171 6 C pz 104 -5.756705 4 C pz 46 -5.654325 2 C pz 132 -5.328455 5 C py 178 -5.164819 7 H s 344 -4.929246 16 H s 130 -4.844176 5 C s 102 4.713002 4 C px Vector 82 Occ=0.000000D+00 E= 2.506949D-01 MO Center= 3.9D-01, 3.1D-02, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.645963 4 C s 43 -17.276850 2 C s 159 -9.146161 6 C s 103 6.448809 4 C py 46 5.190554 2 C pz 160 -4.477522 6 C px 131 4.037401 5 C px 104 3.551204 4 C pz 44 -3.458990 2 C px 132 -3.281319 5 C py Vector 83 Occ=0.000000D+00 E= 2.549521D-01 MO Center= -2.6D-01, 4.8D-01, 8.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.949148 6 C s 130 18.401153 5 C s 43 -14.236637 2 C s 198 -11.120706 8 C s 101 -10.117412 4 C s 102 -8.529754 4 C px 131 -8.517711 5 C px 285 -8.024747 11 N s 178 -6.180109 7 H s 334 4.117343 15 H s Vector 84 Occ=0.000000D+00 E= 2.598027D-01 MO Center= -4.2D-01, -9.5D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.140951 2 C s 101 -10.572991 4 C s 198 6.105164 8 C s 104 -5.653927 4 C pz 132 5.255930 5 C py 162 -4.449125 6 C pz 200 3.877311 8 C py 131 -3.415256 5 C px 130 -3.385764 5 C s 194 2.873447 8 C s Vector 85 Occ=0.000000D+00 E= 2.639042D-01 MO Center= 6.5D-02, -5.9D-01, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.650967 4 C s 159 -17.137747 6 C s 198 11.651257 8 C s 43 -9.319686 2 C s 130 -9.198144 5 C s 132 -8.311790 5 C py 103 8.007500 4 C py 131 6.484558 5 C px 104 5.256602 4 C pz 161 5.023688 6 C py Vector 86 Occ=0.000000D+00 E= 2.696829D-01 MO Center= -5.0D-01, 3.0D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.117429 8 C s 43 7.078868 2 C s 159 -5.754854 6 C s 162 5.671187 6 C pz 178 -5.527329 7 H s 155 4.969044 6 C s 126 -4.886260 5 C s 130 -4.725575 5 C s 101 4.469567 4 C s 103 -3.964140 4 C py Vector 87 Occ=0.000000D+00 E= 2.737116D-01 MO Center= 1.8D-01, -1.6D+00, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.035991 6 C s 101 -20.870449 4 C s 198 -18.689013 8 C s 130 17.452073 5 C s 43 8.603328 2 C s 200 -7.457525 8 C py 285 -6.985342 11 N s 131 -6.209856 5 C px 162 -5.952318 6 C pz 160 5.887207 6 C px Vector 88 Occ=0.000000D+00 E= 2.776292D-01 MO Center= 4.2D-02, -8.3D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.725687 8 C s 285 -11.067460 11 N s 160 9.059330 6 C px 161 6.353312 6 C py 303 5.683050 12 H s 200 4.704164 8 C py 43 -4.565073 2 C s 162 -4.253915 6 C pz 201 3.978757 8 C pz 159 -3.622014 6 C s Vector 89 Occ=0.000000D+00 E= 2.809033D-01 MO Center= -2.9D-01, 5.9D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.115374 4 C s 198 -11.094715 8 C s 131 8.349370 5 C px 132 -4.510198 5 C py 344 -4.498826 16 H s 159 -4.282827 6 C s 162 4.251206 6 C pz 126 4.184090 5 C s 161 -3.654740 6 C py 133 -3.614590 5 C pz Vector 90 Occ=0.000000D+00 E= 2.880849D-01 MO Center= 3.8D-01, -7.2D-01, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.790095 4 C s 159 -17.639822 6 C s 43 -14.968928 2 C s 198 14.525498 8 C s 130 -9.787008 5 C s 285 8.811922 11 N s 161 8.028376 6 C py 104 7.543531 4 C pz 103 -5.698155 4 C py 162 5.656331 6 C pz Vector 91 Occ=0.000000D+00 E= 2.944525D-01 MO Center= -7.8D-01, 1.5D-01, 9.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.675545 4 C s 43 -10.507410 2 C s 159 -8.894796 6 C s 285 5.414188 11 N s 160 5.240100 6 C px 324 -5.119624 14 H s 198 4.666432 8 C s 14 4.298016 1 O s 199 -4.225382 8 C px 126 -3.912991 5 C s Vector 92 Occ=0.000000D+00 E= 2.994920D-01 MO Center= -1.5D-01, 6.0D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.368713 2 C s 101 -22.968099 4 C s 198 -14.476846 8 C s 159 8.753996 6 C s 46 -5.629962 2 C pz 285 -4.813302 11 N s 161 -4.682734 6 C py 199 -4.323387 8 C px 160 4.296795 6 C px 104 -4.235118 4 C pz Vector 93 Occ=0.000000D+00 E= 3.068062D-01 MO Center= -1.2D+00, 2.3D-01, 9.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.750885 4 C s 159 -21.343260 6 C s 198 16.048991 8 C s 130 -15.106421 5 C s 160 7.672669 6 C px 162 7.226143 6 C pz 102 6.700529 4 C px 131 4.878308 5 C px 178 -4.575403 7 H s 43 4.329952 2 C s Vector 94 Occ=0.000000D+00 E= 3.086451D-01 MO Center= -2.7D-01, -2.3D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.534005 4 C s 159 -25.486146 6 C s 130 -12.593589 5 C s 43 -12.194952 2 C s 285 10.635591 11 N s 162 10.524927 6 C pz 160 -9.897056 6 C px 131 9.057899 5 C px 198 7.792400 8 C s 102 6.993172 4 C px Vector 95 Occ=0.000000D+00 E= 3.136080D-01 MO Center= 2.5D-01, -4.5D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.518894 8 C s 159 -18.191655 6 C s 101 16.545970 4 C s 130 -15.221313 5 C s 43 -13.695785 2 C s 161 13.361959 6 C py 285 8.052830 11 N s 160 -7.326617 6 C px 103 6.660625 4 C py 314 -5.584188 13 H s Vector 96 Occ=0.000000D+00 E= 3.249859D-01 MO Center= 9.1D-03, 5.7D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.286327 4 C s 159 -18.721289 6 C s 198 11.029628 8 C s 130 -10.633820 5 C s 178 9.603687 7 H s 162 -8.870746 6 C pz 160 8.379408 6 C px 102 7.296854 4 C px 131 4.995205 5 C px 177 4.459683 7 H s Vector 97 Occ=0.000000D+00 E= 3.403534D-01 MO Center= -3.9D-01, 4.0D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.513840 4 C s 43 -26.455560 2 C s 285 -12.754741 11 N s 160 9.730527 6 C px 104 9.677230 4 C pz 159 -8.895012 6 C s 130 6.911655 5 C s 103 -6.611336 4 C py 72 5.831715 3 O s 46 5.759477 2 C pz Vector 98 Occ=0.000000D+00 E= 3.500879D-01 MO Center= -5.4D-03, 5.5D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.887086 11 N s 43 -5.464015 2 C s 72 5.135029 3 O s 160 -4.185844 6 C px 101 -3.586171 4 C s 199 -3.189713 8 C px 227 -3.123351 9 O s 334 3.002948 15 H s 178 2.827615 7 H s 162 -2.759631 6 C pz Vector 99 Occ=0.000000D+00 E= 3.653199D-01 MO Center= -2.6D-01, -4.1D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.825536 2 C s 103 -6.746632 4 C py 130 -6.497000 5 C s 160 5.752093 6 C px 159 -5.515153 6 C s 314 4.772115 13 H s 14 -3.938307 1 O s 178 3.956360 7 H s 324 -3.529190 14 H s 162 -3.424418 6 C pz Vector 100 Occ=0.000000D+00 E= 3.683581D-01 MO Center= 3.9D-01, -2.2D-01, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.413669 5 C s 43 -21.629581 2 C s 198 -20.361871 8 C s 101 20.079455 4 C s 159 18.893132 6 C s 161 -6.777912 6 C py 227 -6.596582 9 O s 132 -6.383693 5 C py 256 6.318778 10 O s 178 -6.281292 7 H s Vector 101 Occ=0.000000D+00 E= 3.773164D-01 MO Center= -4.2D-01, 3.3D-01, 4.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.178716 6 C s 101 -15.182736 4 C s 130 15.024606 5 C s 162 -9.081314 6 C pz 198 -9.014761 8 C s 43 7.121156 2 C s 14 -6.590169 1 O s 132 6.533885 5 C py 103 -6.398790 4 C py 161 -6.145411 6 C py Vector 102 Occ=0.000000D+00 E= 3.854576D-01 MO Center= 2.6D-02, -5.7D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.449926 4 C s 159 -26.943585 6 C s 285 19.292178 11 N s 131 15.855677 5 C px 130 -14.506547 5 C s 102 13.773775 4 C px 198 -13.202913 8 C s 256 12.328562 10 O s 14 -12.100747 1 O s 43 11.431559 2 C s Vector 103 Occ=0.000000D+00 E= 3.880090D-01 MO Center= -2.6D-01, 4.4D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.882623 2 C s 14 -13.509532 1 O s 256 -11.320666 10 O s 101 -7.396622 4 C s 303 5.920917 12 H s 198 5.813175 8 C s 46 -5.189932 2 C pz 126 -4.812914 5 C s 45 -4.257037 2 C py 162 -4.268266 6 C pz Vector 104 Occ=0.000000D+00 E= 4.001061D-01 MO Center= 2.5D-01, -2.3D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.765943 4 C s 198 -23.037828 8 C s 159 -19.498369 6 C s 285 15.140813 11 N s 131 12.857638 5 C px 43 -11.689227 2 C s 161 -9.013111 6 C py 102 8.729476 4 C px 227 8.471371 9 O s 200 -6.626402 8 C py Vector 105 Occ=0.000000D+00 E= 4.171028D-01 MO Center= 4.8D-01, -6.1D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.378242 2 C s 285 -15.252715 11 N s 101 -11.403833 4 C s 160 9.619167 6 C px 14 -8.298006 1 O s 256 7.437051 10 O s 199 -5.256962 8 C px 46 -4.740736 2 C pz 198 -4.589740 8 C s 104 -4.393612 4 C pz Vector 106 Occ=0.000000D+00 E= 4.329889D-01 MO Center= -4.3D-01, 3.1D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.869111 2 C s 198 -9.846243 8 C s 39 9.010204 2 C s 101 7.098700 4 C s 72 -6.960903 3 O s 227 6.984123 9 O s 132 -5.487360 5 C py 131 4.880406 5 C px 162 4.362449 6 C pz 102 4.330823 4 C px Vector 107 Occ=0.000000D+00 E= 4.423729D-01 MO Center= -6.6D-01, 7.0D-01, 7.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 18.314051 8 C s 130 -11.780005 5 C s 159 -10.501297 6 C s 103 8.543373 4 C py 161 6.628927 6 C py 162 6.041606 6 C pz 72 5.025529 3 O s 314 -4.953361 13 H s 133 -4.819937 5 C pz 97 4.032762 4 C s Vector 108 Occ=0.000000D+00 E= 4.568309D-01 MO Center= -7.9D-02, 3.1D-01, -5.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 27.587216 8 C s 159 -21.722504 6 C s 101 17.604249 4 C s 130 -16.838158 5 C s 97 8.441889 4 C s 227 -7.502233 9 O s 200 7.455925 8 C py 131 7.228099 5 C px 194 6.553748 8 C s 43 5.298689 2 C s Vector 109 Occ=0.000000D+00 E= 4.669750D-01 MO Center= 4.1D-01, 5.7D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.785569 4 C s 159 -13.514240 6 C s 126 -6.857535 5 C s 97 6.612716 4 C s 43 6.525738 2 C s 130 -6.183196 5 C s 14 -6.109505 1 O s 131 5.478393 5 C px 256 5.168541 10 O s 132 -5.028431 5 C py Vector 110 Occ=0.000000D+00 E= 4.790634D-01 MO Center= -3.0D-01, 4.0D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.493851 2 C s 198 9.690257 8 C s 101 -9.384816 4 C s 155 9.392212 6 C s 39 7.869573 2 C s 14 -7.313820 1 O s 285 -6.202141 11 N s 227 -5.192196 9 O s 161 4.309829 6 C py 133 -4.239523 5 C pz Vector 111 Occ=0.000000D+00 E= 4.811649D-01 MO Center= 7.5D-02, 8.3D-02, -4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 9.622175 8 C s 101 -8.425999 4 C s 227 -8.170838 9 O s 194 6.729066 8 C s 130 -5.897888 5 C s 103 4.733844 4 C py 162 -4.744920 6 C pz 43 4.583331 2 C s 155 -3.775249 6 C s 324 3.250809 14 H s Vector 112 Occ=0.000000D+00 E= 4.913929D-01 MO Center= 3.4D-01, 5.6D-01, -4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.976529 4 C s 43 -10.405972 2 C s 159 -8.874749 6 C s 133 7.790841 5 C pz 126 -6.007051 5 C s 97 4.756504 4 C s 344 4.759114 16 H s 161 -4.320270 6 C py 162 4.018589 6 C pz 131 3.908477 5 C px Vector 113 Occ=0.000000D+00 E= 5.087178D-01 MO Center= 5.6D-02, -1.5D-01, -8.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 23.033946 8 C s 159 -14.929552 6 C s 130 -14.527339 5 C s 194 8.909899 8 C s 227 -7.741884 9 O s 161 7.446111 6 C py 101 6.345900 4 C s 285 5.491093 11 N s 200 5.412196 8 C py 256 -4.675853 10 O s Vector 114 Occ=0.000000D+00 E= 5.367793D-01 MO Center= 1.1D+00, -6.0D-01, -4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.772385 8 C s 101 -8.494896 4 C s 194 6.501963 8 C s 353 -5.439005 17 H s 285 -5.029387 11 N s 39 4.975095 2 C s 97 -4.263327 4 C s 160 4.173644 6 C px 161 4.126213 6 C py 131 -3.182252 5 C px Vector 115 Occ=0.000000D+00 E= 5.444841D-01 MO Center= 1.5D+00, 2.2D-01, -3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.411454 5 C s 43 8.501024 2 C s 155 -7.592740 6 C s 194 7.102697 8 C s 256 -5.787881 10 O s 14 -4.995571 1 O s 353 4.923093 17 H s 373 -3.940631 19 H s 39 3.740267 2 C s 303 3.367379 12 H s Vector 116 Occ=0.000000D+00 E= 5.515598D-01 MO Center= -1.8D-01, 4.5D-01, -9.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.652862 4 C s 39 9.865594 2 C s 43 -9.663873 2 C s 155 5.593204 6 C s 198 -4.805107 8 C s 159 -4.451685 6 C s 353 4.215005 17 H s 97 -4.161152 4 C s 131 4.027565 5 C px 132 -3.980010 5 C py Vector 117 Occ=0.000000D+00 E= 5.570338D-01 MO Center= 4.7D-01, 1.4D-01, -4.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.117265 4 C s 159 -12.113561 6 C s 155 -11.292468 6 C s 194 8.260871 8 C s 97 7.894947 4 C s 130 -6.425932 5 C s 131 4.950828 5 C px 102 4.883249 4 C px 285 4.811073 11 N s 128 -3.935373 5 C py Vector 118 Occ=0.000000D+00 E= 5.654036D-01 MO Center= 5.4D-01, 5.2D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.497573 8 C s 97 6.335697 4 C s 126 -5.585192 5 C s 101 5.359311 4 C s 324 -3.990208 14 H s 157 3.555831 6 C py 227 -3.418560 9 O s 39 -3.300874 2 C s 159 -3.114515 6 C s 198 2.811720 8 C s Vector 119 Occ=0.000000D+00 E= 5.733688D-01 MO Center= 8.8D-01, 4.1D-01, -1.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.216230 4 C s 97 5.984375 4 C s 159 -5.505837 6 C s 126 -5.042652 5 C s 343 4.699839 16 H s 194 -3.507923 8 C s 129 3.429131 5 C pz 353 3.213177 17 H s 131 3.069019 5 C px 133 3.010177 5 C pz Vector 120 Occ=0.000000D+00 E= 5.774119D-01 MO Center= 2.2D-02, 3.9D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.375957 4 C s 155 -7.137066 6 C s 194 -5.030047 8 C s 227 3.676184 9 O s 198 3.496749 8 C s 373 -3.000345 19 H s 303 -2.898124 12 H s 93 -2.866708 4 C s 353 -2.772125 17 H s 127 2.679943 5 C px Vector 121 Occ=0.000000D+00 E= 5.923172D-01 MO Center= 4.5D-01, -6.7D-03, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.929078 4 C s 155 12.966540 6 C s 194 -12.608532 8 C s 198 -8.773597 8 C s 303 -8.395329 12 H s 43 -7.432256 2 C s 14 6.526659 1 O s 126 -5.551726 5 C s 130 5.480561 5 C s 256 5.070512 10 O s Vector 122 Occ=0.000000D+00 E= 5.951745D-01 MO Center= 9.5D-01, 3.9D-01, -2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 9.457872 8 C s 130 -7.045956 5 C s 159 -6.085721 6 C s 161 5.812432 6 C py 97 -4.277634 4 C s 363 4.008945 18 H s 194 3.538887 8 C s 101 -3.051245 4 C s 160 -3.044515 6 C px 39 2.537378 2 C s Vector 123 Occ=0.000000D+00 E= 5.984562D-01 MO Center= 1.5D-01, 4.8D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.999276 5 C s 97 -10.247388 4 C s 39 9.502725 2 C s 101 -7.686922 4 C s 159 6.998777 6 C s 198 -5.583438 8 C s 43 5.490938 2 C s 285 -5.394585 11 N s 162 -3.658261 6 C pz 333 -3.621735 15 H s Vector 124 Occ=0.000000D+00 E= 6.163712D-01 MO Center= -1.8D-01, 5.6D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.171753 2 C s 155 -6.147727 6 C s 103 5.333949 4 C py 285 4.555959 11 N s 43 -4.071503 2 C s 161 3.992885 6 C py 133 -3.439594 5 C pz 313 -3.334912 13 H s 314 -3.090938 13 H s 131 -3.048061 5 C px Vector 125 Occ=0.000000D+00 E= 6.239573D-01 MO Center= 1.5D-01, 6.2D-01, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.146608 6 C s 131 9.485889 5 C px 43 8.502232 2 C s 101 7.218776 4 C s 103 6.150413 4 C py 159 -5.916226 6 C s 303 5.811682 12 H s 162 5.417393 6 C pz 132 -5.153347 5 C py 102 4.905851 4 C px Vector 126 Occ=0.000000D+00 E= 6.346681D-01 MO Center= 7.3D-02, 2.2D-01, -4.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.900576 2 C s 162 9.177029 6 C pz 126 -8.577474 5 C s 285 7.688229 11 N s 178 -6.315523 7 H s 97 -5.157870 4 C s 177 -4.748551 7 H s 160 -4.665986 6 C px 14 -4.204095 1 O s 333 4.084007 15 H s Vector 127 Occ=0.000000D+00 E= 6.459984D-01 MO Center= 1.3D-02, 5.6D-01, -3.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.556805 8 C s 101 16.158245 4 C s 43 -14.944052 2 C s 194 12.520861 8 C s 285 -11.945390 11 N s 159 -10.257940 6 C s 161 6.447761 6 C py 97 5.447102 4 C s 39 -5.264432 2 C s 363 5.007543 18 H s Vector 128 Occ=0.000000D+00 E= 6.560788D-01 MO Center= -7.7D-01, 5.9D-01, 3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.566627 2 C s 198 9.199124 8 C s 194 8.176884 8 C s 285 -6.558907 11 N s 303 6.156390 12 H s 14 -4.202088 1 O s 256 -4.153921 10 O s 161 4.092588 6 C py 72 -4.044512 3 O s 227 -3.711688 9 O s Vector 129 Occ=0.000000D+00 E= 6.620409D-01 MO Center= -1.5D-01, -4.5D-01, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 15.456068 12 H s 101 13.879706 4 C s 159 -12.748008 6 C s 14 -12.574698 1 O s 194 -9.566358 8 C s 39 9.002934 2 C s 130 -7.763487 5 C s 97 -6.546990 4 C s 285 5.293064 11 N s 256 4.940071 10 O s Vector 130 Occ=0.000000D+00 E= 6.729981D-01 MO Center= 1.4D+00, 1.7D-01, -4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 16.885007 5 C s 159 16.324130 6 C s 198 -13.839850 8 C s 43 -13.201712 2 C s 194 -9.397149 8 C s 39 -6.950851 2 C s 160 -6.984840 6 C px 177 -6.564120 7 H s 14 6.418995 1 O s 285 -5.407337 11 N s Vector 131 Occ=0.000000D+00 E= 6.777655D-01 MO Center= -2.8D-01, 7.8D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.868415 8 C s 159 -17.686266 6 C s 130 -17.288650 5 C s 43 15.740364 2 C s 39 10.845566 2 C s 97 10.572041 4 C s 126 -8.630349 5 C s 285 -7.270306 11 N s 160 6.814528 6 C px 161 6.034048 6 C py Vector 132 Occ=0.000000D+00 E= 6.869188D-01 MO Center= 8.0D-01, -3.2D-01, -2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.723735 4 C s 194 -11.116054 8 C s 130 10.293088 5 C s 198 -10.033070 8 C s 43 -9.963581 2 C s 126 6.008098 5 C s 285 -5.682218 11 N s 159 5.532672 6 C s 256 5.420471 10 O s 14 4.837710 1 O s Vector 133 Occ=0.000000D+00 E= 6.901921D-01 MO Center= 5.5D-01, -1.0D-01, -3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.542024 4 C s 43 -13.443183 2 C s 198 -11.554772 8 C s 130 10.636337 5 C s 194 -9.136479 8 C s 323 -5.494106 14 H s 103 -5.312455 4 C py 39 -5.071199 2 C s 227 4.901685 9 O s 104 4.689965 4 C pz Vector 134 Occ=0.000000D+00 E= 7.086641D-01 MO Center= -3.6D-01, 4.3D-01, -4.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 48.512949 4 C s 43 -23.081251 2 C s 159 -21.833723 6 C s 285 9.172414 11 N s 155 -9.076380 6 C s 323 -7.669201 14 H s 303 -7.608246 12 H s 104 6.393486 4 C pz 131 6.269191 5 C px 14 5.655213 1 O s Vector 135 Occ=0.000000D+00 E= 7.160799D-01 MO Center= 1.4D-01, -1.2D-01, 3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -8.486609 8 C s 101 8.057371 4 C s 130 7.789154 5 C s 155 6.889750 6 C s 285 6.787199 11 N s 39 6.407620 2 C s 227 -6.387486 9 O s 160 -6.008503 6 C px 177 -5.614759 7 H s 162 5.396331 6 C pz Vector 136 Occ=0.000000D+00 E= 7.225501D-01 MO Center= 1.1D+00, -1.3D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.011035 8 C s 130 -9.540865 5 C s 159 -9.204660 6 C s 155 6.657408 6 C s 194 -6.111491 8 C s 39 -5.554854 2 C s 285 4.865550 11 N s 101 4.584972 4 C s 281 -4.267351 11 N s 162 4.015690 6 C pz Vector 137 Occ=0.000000D+00 E= 7.398775D-01 MO Center= -2.5D-01, 5.4D-01, 8.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.846476 4 C s 198 -13.312892 8 C s 130 11.144660 5 C s 159 7.597216 6 C s 42 6.147475 2 C pz 155 -5.956079 6 C s 14 -5.838882 1 O s 39 -4.438070 2 C s 194 -4.207385 8 C s 93 -3.989889 4 C s Vector 138 Occ=0.000000D+00 E= 7.527202D-01 MO Center= 5.6D-01, -2.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 22.115603 6 C s 130 11.694530 5 C s 101 11.141403 4 C s 43 -10.778067 2 C s 126 -10.621863 5 C s 285 -7.493300 11 N s 196 -5.990542 8 C py 194 -5.834717 8 C s 97 4.834031 4 C s 151 -4.669291 6 C s Vector 139 Occ=0.000000D+00 E= 7.698851D-01 MO Center= 7.1D-01, 1.9D-01, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -13.044713 8 C s 101 -12.375102 4 C s 43 11.919594 2 C s 159 10.844409 6 C s 155 -6.580648 6 C s 130 6.128754 5 C s 161 -5.269041 6 C py 41 -4.602860 2 C py 194 -4.094294 8 C s 126 3.837747 5 C s Vector 140 Occ=0.000000D+00 E= 7.909236D-01 MO Center= 4.3D-01, -2.1D-01, -4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.908748 5 C s 194 -7.006606 8 C s 39 -5.642333 2 C s 281 4.576582 11 N s 196 -4.021972 8 C py 285 -3.741850 11 N s 157 -3.721286 6 C py 122 -3.581498 5 C s 303 -3.461171 12 H s 14 3.345725 1 O s Vector 141 Occ=0.000000D+00 E= 8.039651D-01 MO Center= 3.0D-01, 2.0D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -6.454715 6 C s 43 6.261697 2 C s 285 5.861502 11 N s 303 4.579233 12 H s 72 -4.049532 3 O s 156 -4.045852 6 C px 41 3.634988 2 C py 281 3.398385 11 N s 14 -3.150332 1 O s 195 2.929247 8 C px Vector 142 Occ=0.000000D+00 E= 8.110630D-01 MO Center= 1.5D+00, 5.2D-02, -2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.049018 8 C s 285 11.985491 11 N s 130 -10.023533 5 C s 159 -9.784255 6 C s 126 -8.661906 5 C s 160 -7.432444 6 C px 43 -6.705578 2 C s 194 6.537283 8 C s 161 6.263631 6 C py 39 6.107658 2 C s Vector 143 Occ=0.000000D+00 E= 8.406117D-01 MO Center= 4.5D-01, 2.9D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.900591 4 C s 159 -10.121631 6 C s 43 -7.810444 2 C s 285 7.215866 11 N s 126 5.855541 5 C s 130 -5.836369 5 C s 39 -4.925150 2 C s 162 3.870927 6 C pz 256 3.674773 10 O s 353 -3.467329 17 H s Vector 144 Occ=0.000000D+00 E= 8.494807D-01 MO Center= 1.2D+00, -2.6D-01, -5.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.146706 4 C s 285 11.791446 11 N s 159 -11.452778 6 C s 43 -8.332942 2 C s 130 -7.928692 5 C s 281 -7.808049 11 N s 126 6.718425 5 C s 194 -5.873739 8 C s 155 5.388274 6 C s 162 4.423634 6 C pz Vector 145 Occ=0.000000D+00 E= 8.688588D-01 MO Center= 2.8D-01, -1.2D-01, -3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.793044 11 N s 159 -7.050043 6 C s 198 6.622849 8 C s 130 -6.135017 5 C s 101 5.980778 4 C s 14 5.060298 1 O s 41 4.637606 2 C py 195 4.325692 8 C px 227 4.051332 9 O s 43 -3.837225 2 C s Vector 146 Occ=0.000000D+00 E= 8.962049D-01 MO Center= 6.2D-01, -1.3D-01, -8.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.575600 5 C s 43 -4.922610 2 C s 155 -4.689157 6 C s 195 -4.564928 8 C px 194 -4.367331 8 C s 101 4.342287 4 C s 256 4.231189 10 O s 39 -4.076637 2 C s 198 -3.845830 8 C s 157 -3.173633 6 C py Vector 147 Occ=0.000000D+00 E= 9.133522D-01 MO Center= 2.3D-02, 4.3D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.859208 6 C s 281 -6.814061 11 N s 14 4.856840 1 O s 195 -4.172891 8 C px 256 4.120294 10 O s 156 3.937647 6 C px 43 -3.669769 2 C s 198 -3.452768 8 C s 101 3.069456 4 C s 97 -2.872550 4 C s Vector 148 Occ=0.000000D+00 E= 9.449624D-01 MO Center= -1.1D-01, -1.7D-01, 3.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.994714 6 C s 126 -9.000663 5 C s 198 5.115201 8 C s 256 -5.140260 10 O s 303 -4.071812 12 H s 151 -2.981699 6 C s 101 -2.708948 4 C s 14 2.690361 1 O s 285 -2.699356 11 N s 128 2.632160 5 C py Vector 149 Occ=0.000000D+00 E= 9.483908D-01 MO Center= 8.2D-01, -7.3D-02, -1.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 7.947844 8 C s 285 -5.381031 11 N s 101 5.347504 4 C s 159 -5.251421 6 C s 97 5.221705 4 C s 126 -3.221730 5 C s 281 3.116410 11 N s 227 -3.079710 9 O s 200 2.763658 8 C py 130 -2.692228 5 C s Vector 150 Occ=0.000000D+00 E= 9.596654D-01 MO Center= 1.9D-01, -2.6D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.516654 6 C s 101 -5.933540 4 C s 198 5.930941 8 C s 41 -4.576112 2 C py 252 3.877780 10 O s 281 -3.857695 11 N s 14 -3.694494 1 O s 126 -3.457622 5 C s 158 -3.418317 6 C pz 72 3.314336 3 O s Vector 151 Occ=0.000000D+00 E= 9.824926D-01 MO Center= -5.0D-01, -2.3D-01, 1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.764953 4 C s 126 -5.403278 5 C s 101 5.148429 4 C s 39 -3.330055 2 C s 42 3.338883 2 C pz 159 -2.988279 6 C s 162 2.962519 6 C pz 12 -2.627301 1 O py 43 -2.529535 2 C s 285 2.242681 11 N s Vector 152 Occ=0.000000D+00 E= 9.884807D-01 MO Center= -5.0D-01, -1.8D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 5.272713 8 C s 256 -4.379500 10 O s 68 -3.774123 3 O s 42 3.096627 2 C pz 56 2.664472 2 C dyy 97 2.657115 4 C s 159 -2.649551 6 C s 196 -2.650048 8 C py 35 2.404501 2 C s 43 -2.160729 2 C s Vector 153 Occ=0.000000D+00 E= 1.003343D+00 MO Center= 3.4D-01, 2.8D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.590852 2 C s 14 -6.083197 1 O s 39 5.318831 2 C s 194 -5.281193 8 C s 198 -5.103692 8 C s 97 -4.458645 4 C s 281 4.429936 11 N s 256 4.341887 10 O s 155 3.060859 6 C s 303 2.913269 12 H s Vector 154 Occ=0.000000D+00 E= 1.019367D+00 MO Center= 3.0D-01, -6.5D-01, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.005502 2 C s 126 -6.201037 5 C s 101 -5.947149 4 C s 223 -5.081068 9 O s 227 -4.553450 9 O s 39 4.006232 2 C s 198 3.586270 8 C s 194 3.562034 8 C s 155 3.257340 6 C s 195 -3.227189 8 C px Vector 155 Occ=0.000000D+00 E= 1.035793D+00 MO Center= -3.3D-01, 2.6D-01, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 9.776849 8 C s 194 7.658348 8 C s 155 -6.168861 6 C s 97 5.957328 4 C s 227 -5.813288 9 O s 101 -4.532270 4 C s 130 -4.014868 5 C s 39 -3.767039 2 C s 303 3.778898 12 H s 256 -3.056752 10 O s Vector 156 Occ=0.000000D+00 E= 1.039867D+00 MO Center= 6.9D-01, 5.7D-02, -7.5D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.804479 5 C s 97 -4.051246 4 C s 72 2.696183 3 O s 157 -2.417466 6 C py 198 -2.313573 8 C s 284 -1.959295 11 N pz 196 -1.882377 8 C py 43 -1.858327 2 C s 158 1.701576 6 C pz 68 1.567761 3 O s Vector 157 Occ=0.000000D+00 E= 1.052114D+00 MO Center= -6.0D-01, 1.4D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.897381 2 C s 97 -4.384680 4 C s 43 4.124398 2 C s 126 3.734528 5 C s 14 -3.390163 1 O s 281 -3.142459 11 N s 101 -2.997366 4 C s 159 2.969941 6 C s 198 -2.233497 8 C s 194 -2.186038 8 C s Vector 158 Occ=0.000000D+00 E= 1.068110D+00 MO Center= 4.0D-01, 2.1D-01, 1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.626111 11 N s 43 -6.943594 2 C s 39 -4.622928 2 C s 155 -4.208930 6 C s 130 4.173473 5 C s 159 3.758019 6 C s 156 -3.634912 6 C px 282 -3.257179 11 N px 256 3.231362 10 O s 97 2.877258 4 C s Vector 159 Occ=0.000000D+00 E= 1.076632D+00 MO Center= 3.5D-01, 2.0D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.440641 4 C s 198 -7.353977 8 C s 159 -7.142911 6 C s 285 6.766085 11 N s 281 -6.178726 11 N s 256 5.548601 10 O s 131 5.049389 5 C px 39 -3.566773 2 C s 160 -3.541450 6 C px 161 -3.323646 6 C py Vector 160 Occ=0.000000D+00 E= 1.088649D+00 MO Center= -6.3D-01, 2.1D-01, 7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.142549 6 C s 281 -6.578543 11 N s 101 -6.372396 4 C s 14 5.116760 1 O s 227 -4.812578 9 O s 72 -4.499326 3 O s 195 -4.222520 8 C px 126 -3.298043 5 C s 45 2.916807 2 C py 198 2.766970 8 C s Vector 161 Occ=0.000000D+00 E= 1.093462D+00 MO Center= -1.4D-01, 6.6D-01, 5.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.179182 6 C s 130 -7.344496 5 C s 43 7.089834 2 C s 159 -6.974091 6 C s 198 6.566332 8 C s 14 -6.435151 1 O s 97 -5.656700 4 C s 227 -4.914801 9 O s 195 -4.444913 8 C px 281 -4.404861 11 N s Vector 162 Occ=0.000000D+00 E= 1.102898D+00 MO Center= -1.1D-01, 1.7D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.154605 2 C s 159 -9.591774 6 C s 101 7.471270 4 C s 155 6.677496 6 C s 126 -5.925482 5 C s 130 -5.711169 5 C s 72 -5.551977 3 O s 252 5.237088 10 O s 131 4.962825 5 C px 102 4.729276 4 C px Vector 163 Occ=0.000000D+00 E= 1.106926D+00 MO Center= 4.9D-02, -4.0D-01, -3.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.045104 4 C s 159 -5.633969 6 C s 97 -5.168751 4 C s 194 -5.168918 8 C s 43 -4.993698 2 C s 39 4.682048 2 C s 155 3.559632 6 C s 256 3.235707 10 O s 223 3.150710 9 O s 130 -3.129054 5 C s Vector 164 Occ=0.000000D+00 E= 1.123067D+00 MO Center= -6.1D-02, -7.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.887354 2 C s 43 8.629140 2 C s 97 -6.618038 4 C s 198 -6.292162 8 C s 256 6.290597 10 O s 14 -5.823468 1 O s 199 -5.047855 8 C px 252 -4.774548 10 O s 101 -4.691003 4 C s 155 4.243080 6 C s Vector 165 Occ=0.000000D+00 E= 1.126720D+00 MO Center= 1.7D-01, -3.4D-01, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.731531 5 C s 97 8.245089 4 C s 195 3.798808 8 C px 256 -3.134342 10 O s 43 -2.973964 2 C s 68 -2.709098 3 O s 285 2.463904 11 N s 223 2.411632 9 O s 227 2.332746 9 O s 10 -2.219664 1 O s Vector 166 Occ=0.000000D+00 E= 1.131862D+00 MO Center= -3.6D-01, 7.6D-02, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.061925 6 C s 198 10.004639 8 C s 126 -9.780232 5 C s 43 -8.539999 2 C s 101 -6.612358 4 C s 227 -6.465015 9 O s 10 -5.630383 1 O s 102 -5.001356 4 C px 252 5.013333 10 O s 159 4.688482 6 C s Vector 167 Occ=0.000000D+00 E= 1.143908D+00 MO Center= -5.1D-01, 2.1D-02, 1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.127757 6 C s 198 -10.175114 8 C s 130 9.421908 5 C s 155 9.032657 6 C s 101 -7.335658 4 C s 194 -5.969908 8 C s 97 -4.554751 4 C s 43 -4.526868 2 C s 131 -3.897238 5 C px 227 3.800045 9 O s Vector 168 Occ=0.000000D+00 E= 1.157753D+00 MO Center= -4.2D-01, 4.9D-01, -2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.376936 4 C s 126 -4.153371 5 C s 194 -3.892486 8 C s 198 3.782548 8 C s 39 -3.456461 2 C s 99 -3.134413 4 C py 252 2.807002 10 O s 323 -2.232989 14 H s 159 -2.198872 6 C s 130 -1.999472 5 C s Vector 169 Occ=0.000000D+00 E= 1.163433D+00 MO Center= -9.8D-01, 3.1D-01, 2.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.927350 6 C s 198 -6.480994 8 C s 43 -6.093595 2 C s 130 5.068889 5 C s 101 -4.707972 4 C s 39 3.982837 2 C s 68 -3.831713 3 O s 160 -3.440847 6 C px 303 -3.456394 12 H s 102 -3.212436 4 C px Vector 170 Occ=0.000000D+00 E= 1.168145D+00 MO Center= -1.8D-01, 8.0D-02, 4.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.772186 4 C s 194 5.102695 8 C s 14 5.077293 1 O s 43 -4.399321 2 C s 39 -4.072154 2 C s 68 -4.050344 3 O s 303 -3.697947 12 H s 160 3.351916 6 C px 155 -3.184736 6 C s 281 3.135444 11 N s Vector 171 Occ=0.000000D+00 E= 1.178386D+00 MO Center= 8.4D-02, 9.1D-02, -9.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.327166 4 C s 198 -7.617484 8 C s 194 -4.801779 8 C s 159 -4.618748 6 C s 281 -4.240634 11 N s 155 4.199319 6 C s 131 3.823570 5 C px 256 3.804841 10 O s 223 -3.161683 9 O s 161 -3.142163 6 C py Vector 172 Occ=0.000000D+00 E= 1.183609D+00 MO Center= -1.7D-01, -3.3D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.500006 9 O s 43 6.270666 2 C s 101 -5.942223 4 C s 198 5.649682 8 C s 10 4.257421 1 O s 194 -3.759549 8 C s 159 3.340115 6 C s 227 -3.329904 9 O s 41 2.961543 2 C py 97 2.583628 4 C s Vector 173 Occ=0.000000D+00 E= 1.190425D+00 MO Center= -7.7D-01, 6.8D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.301619 6 C s 39 -6.776485 2 C s 159 5.459014 6 C s 101 -4.676082 4 C s 194 -4.579675 8 C s 281 -4.544483 11 N s 130 4.487394 5 C s 126 -4.037154 5 C s 196 -3.204307 8 C py 72 2.997544 3 O s Vector 174 Occ=0.000000D+00 E= 1.200581D+00 MO Center= 1.9D-02, -4.5D-01, -2.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.235794 6 C s 194 -8.656769 8 C s 227 6.497356 9 O s 43 -5.922045 2 C s 14 4.870806 1 O s 126 -4.350326 5 C s 303 -4.342877 12 H s 198 -4.208643 8 C s 97 3.932166 4 C s 101 3.949681 4 C s Vector 175 Occ=0.000000D+00 E= 1.206680D+00 MO Center= 1.0D-01, 3.0D-02, -1.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.825931 5 C s 97 6.379470 4 C s 10 5.210721 1 O s 155 4.737342 6 C s 68 -4.264077 3 O s 41 3.840097 2 C py 281 3.158024 11 N s 101 3.117464 4 C s 160 3.022776 6 C px 43 2.995102 2 C s Vector 176 Occ=0.000000D+00 E= 1.214716D+00 MO Center= -6.7D-02, 3.2D-01, -2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.435798 4 C s 126 -15.001234 5 C s 101 9.778469 4 C s 155 8.344380 6 C s 194 -5.876897 8 C s 198 -5.634357 8 C s 128 3.831859 5 C py 130 3.718576 5 C s 42 3.641874 2 C pz 100 3.650951 4 C pz Vector 177 Occ=0.000000D+00 E= 1.227142D+00 MO Center= 1.8D-01, -1.7D-01, -4.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.240730 4 C s 126 -10.672014 5 C s 39 -8.459635 2 C s 198 -5.057158 8 C s 285 -4.612140 11 N s 101 -4.425113 4 C s 130 4.328741 5 C s 122 3.818854 5 C s 252 -3.282278 10 O s 227 3.236962 9 O s Vector 178 Occ=0.000000D+00 E= 1.243244D+00 MO Center= 2.2D-01, 3.4D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.965795 2 C s 101 6.531927 4 C s 159 -5.234738 6 C s 194 3.675692 8 C s 126 -3.412814 5 C s 14 -3.164571 1 O s 68 -2.922583 3 O s 97 2.898072 4 C s 103 -2.543356 4 C py 156 2.531634 6 C px Vector 179 Occ=0.000000D+00 E= 1.259798D+00 MO Center= -2.5D-01, 4.0D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.286908 2 C s 97 -7.647681 4 C s 10 -7.128177 1 O s 126 7.135888 5 C s 194 6.033357 8 C s 101 4.151097 4 C s 156 3.895324 6 C px 155 -3.328237 6 C s 41 -3.280300 2 C py 43 -3.159803 2 C s Vector 180 Occ=0.000000D+00 E= 1.260308D+00 MO Center= 5.0D-01, -5.4D-02, -3.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.207044 2 C s 97 4.214689 4 C s 194 -4.001418 8 C s 281 -3.539263 11 N s 101 -3.493253 4 C s 155 3.094598 6 C s 156 3.102258 6 C px 10 3.022863 1 O s 285 -2.639344 11 N s 99 -2.415691 4 C py Vector 181 Occ=0.000000D+00 E= 1.277099D+00 MO Center= 4.4D-02, -4.6D-02, -3.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.545808 8 C s 159 -7.667815 6 C s 252 -6.363382 10 O s 130 -6.149903 5 C s 68 5.134720 3 O s 43 4.599357 2 C s 126 -3.828947 5 C s 101 3.794093 4 C s 155 -3.665333 6 C s 190 -3.587092 8 C s Vector 182 Occ=0.000000D+00 E= 1.287540D+00 MO Center= -3.3D-01, 6.8D-01, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.472890 5 C s 97 -6.356164 4 C s 43 5.241657 2 C s 39 -4.746600 2 C s 155 -4.402056 6 C s 252 4.378883 10 O s 99 4.180054 4 C py 41 -3.354843 2 C py 68 3.230013 3 O s 128 -2.919062 5 C py Vector 183 Occ=0.000000D+00 E= 1.309839D+00 MO Center= -1.9D-01, 6.3D-01, -4.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -16.099172 6 C s 126 14.943815 5 C s 198 7.653888 8 C s 130 -7.420918 5 C s 43 6.134393 2 C s 159 -5.225398 6 C s 129 5.021034 5 C pz 122 -4.887272 5 C s 177 3.579001 7 H s 281 3.286384 11 N s Vector 184 Occ=0.000000D+00 E= 1.322745D+00 MO Center= 1.5D-02, 3.8D-01, -4.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.421677 8 C s 39 7.656016 2 C s 101 -6.434317 4 C s 126 -6.232641 5 C s 155 -5.488965 6 C s 198 5.047560 8 C s 130 -4.447357 5 C s 196 4.374554 8 C py 68 -3.796580 3 O s 252 3.562249 10 O s Vector 185 Occ=0.000000D+00 E= 1.343539D+00 MO Center= -3.1D-01, 3.9D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.453698 2 C s 101 -7.574316 4 C s 194 -6.185511 8 C s 126 5.736385 5 C s 39 -4.325752 2 C s 127 -4.206287 5 C px 10 4.160369 1 O s 98 -4.037775 4 C px 42 3.567100 2 C pz 155 3.366554 6 C s Vector 186 Occ=0.000000D+00 E= 1.351605D+00 MO Center= 2.7D-01, 2.8D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.152877 5 C s 130 -6.531641 5 C s 198 6.232079 8 C s 159 -5.997224 6 C s 223 5.563068 9 O s 194 -5.159936 8 C s 68 -4.817544 3 O s 43 3.987155 2 C s 41 3.644845 2 C py 195 3.346273 8 C px Vector 187 Occ=0.000000D+00 E= 1.359377D+00 MO Center= 2.1D-01, 4.1D-01, -9.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -6.548304 11 N s 157 5.981178 6 C py 194 5.791670 8 C s 155 5.362519 6 C s 97 -4.719085 4 C s 39 3.394501 2 C s 160 3.303921 6 C px 196 3.289825 8 C py 198 3.116648 8 C s 101 -3.099404 4 C s Vector 188 Occ=0.000000D+00 E= 1.372878D+00 MO Center= 3.7D-01, 4.6D-01, -2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 23.808077 6 C s 285 8.660406 11 N s 194 -8.463009 8 C s 101 8.106928 4 C s 43 -7.636613 2 C s 126 -6.309168 5 C s 195 -6.273802 8 C px 196 -5.737160 8 C py 97 -5.562743 4 C s 68 -5.227045 3 O s Vector 189 Occ=0.000000D+00 E= 1.397517D+00 MO Center= 5.4D-01, -7.7D-02, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.666962 8 C s 194 8.893651 8 C s 155 8.250961 6 C s 130 -7.417160 5 C s 39 5.890116 2 C s 159 -5.405374 6 C s 43 5.169705 2 C s 161 4.458252 6 C py 281 -4.370253 11 N s 227 -3.858736 9 O s Vector 190 Occ=0.000000D+00 E= 1.422845D+00 MO Center= 1.4D-01, 7.7D-01, -9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.534137 6 C s 194 -8.436617 8 C s 126 -5.647254 5 C s 97 -5.095502 4 C s 101 -3.674740 4 C s 68 -3.422982 3 O s 100 -3.281459 4 C pz 333 3.272677 15 H s 42 -3.020720 2 C pz 133 -2.950016 5 C pz Vector 191 Occ=0.000000D+00 E= 1.425457D+00 MO Center= 1.0D+00, 1.3D-01, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.463080 8 C s 223 -4.657042 9 O s 43 4.606265 2 C s 227 -4.117862 9 O s 195 -3.967643 8 C px 101 -3.806895 4 C s 198 3.198318 8 C s 155 2.890459 6 C s 130 -2.570302 5 C s 252 2.391851 10 O s Vector 192 Occ=0.000000D+00 E= 1.457638D+00 MO Center= 1.5D-02, 2.1D-01, -2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.478508 8 C s 194 7.701442 8 C s 130 -6.594257 5 C s 159 -6.310519 6 C s 223 5.551651 9 O s 39 -5.222515 2 C s 126 -4.392779 5 C s 195 4.057735 8 C px 157 3.865664 6 C py 161 3.301299 6 C py Vector 193 Occ=0.000000D+00 E= 1.470496D+00 MO Center= -2.6D-02, 1.1D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.954262 8 C s 101 10.909000 4 C s 198 9.710600 8 C s 159 -7.091114 6 C s 43 -7.006074 2 C s 227 -5.907936 9 O s 155 5.853365 6 C s 126 -5.568211 5 C s 39 -4.370618 2 C s 285 -3.238047 11 N s Vector 194 Occ=0.000000D+00 E= 1.482917D+00 MO Center= 4.9D-01, 1.4D-01, -3.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.133520 2 C s 126 -7.507208 5 C s 285 -5.091092 11 N s 156 4.313919 6 C px 223 -3.679693 9 O s 343 3.666285 16 H s 155 3.385781 6 C s 159 -3.379231 6 C s 196 3.187318 8 C py 198 3.094787 8 C s Vector 195 Occ=0.000000D+00 E= 1.499888D+00 MO Center= 7.2D-01, -3.1D-01, -2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.048087 2 C s 155 9.009294 6 C s 281 -7.494724 11 N s 198 7.063932 8 C s 194 5.563900 8 C s 285 -5.152268 11 N s 158 -4.920627 6 C pz 126 -3.618706 5 C s 177 3.368278 7 H s 156 3.261009 6 C px Vector 196 Occ=0.000000D+00 E= 1.514572D+00 MO Center= 7.8D-01, -1.4D-01, -3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.956276 4 C s 285 6.144376 11 N s 194 6.082379 8 C s 126 -5.497157 5 C s 198 -4.417899 8 C s 43 -3.715744 2 C s 160 -3.143547 6 C px 97 -2.880551 4 C s 162 2.835554 6 C pz 93 2.583824 4 C s Vector 197 Occ=0.000000D+00 E= 1.521250D+00 MO Center= -5.5D-02, 6.1D-01, -4.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.927005 4 C s 155 9.588042 6 C s 39 -8.070688 2 C s 198 -7.368241 8 C s 103 -6.615500 4 C py 43 -5.183907 2 C s 158 -4.971364 6 C pz 99 -4.461839 4 C py 194 -4.377270 8 C s 323 -4.202701 14 H s Vector 198 Occ=0.000000D+00 E= 1.536843D+00 MO Center= 4.4D-01, 3.0D-01, -3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.387965 4 C s 155 -9.991089 6 C s 43 -9.515708 2 C s 159 -8.099271 6 C s 323 -4.296862 14 H s 99 -3.571653 4 C py 104 3.382584 4 C pz 285 3.393366 11 N s 151 3.331903 6 C s 322 -2.806301 14 H s Vector 199 Occ=0.000000D+00 E= 1.540501D+00 MO Center= -4.0D-01, 3.8D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -11.460370 4 C s 39 10.598589 2 C s 159 9.285556 6 C s 130 6.664510 5 C s 198 -6.270136 8 C s 101 -5.900162 4 C s 194 -4.809379 8 C s 93 3.751587 4 C s 111 3.622487 4 C dxx 177 -2.826086 7 H s Vector 200 Occ=0.000000D+00 E= 1.542846D+00 MO Center= 3.2D-01, 4.1D-01, -4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.536143 2 C s 68 4.754584 3 O s 126 4.231941 5 C s 41 -4.035426 2 C py 223 -3.837063 9 O s 195 -3.500942 8 C px 128 -3.482901 5 C py 14 -3.310629 1 O s 194 -3.253435 8 C s 93 2.723085 4 C s Vector 201 Occ=0.000000D+00 E= 1.568818D+00 MO Center= 6.1D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.299461 2 C s 126 -10.208324 5 C s 159 -9.905950 6 C s 130 -8.933059 5 C s 194 8.281975 8 C s 155 -7.726723 6 C s 281 6.957106 11 N s 198 6.158915 8 C s 97 -4.923659 4 C s 43 4.785893 2 C s Vector 202 Occ=0.000000D+00 E= 1.583129D+00 MO Center= 7.9D-02, 3.4D-01, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.055115 5 C s 155 -10.775893 6 C s 97 -7.675000 4 C s 285 6.137022 11 N s 43 5.685118 2 C s 122 -5.636594 5 C s 101 -4.660112 4 C s 151 4.181112 6 C s 145 -3.583605 5 C dzz 172 3.570324 6 C dyy Vector 203 Occ=0.000000D+00 E= 1.591491D+00 MO Center= 1.0D-01, 4.5D-01, -4.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.380329 4 C s 155 11.560360 6 C s 39 -9.390186 2 C s 43 -8.080365 2 C s 159 -7.561925 6 C s 126 5.333935 5 C s 303 -3.978269 12 H s 194 -3.857994 8 C s 14 3.578814 1 O s 131 3.505300 5 C px Vector 204 Occ=0.000000D+00 E= 1.604546D+00 MO Center= -3.4D-01, 6.6D-01, 1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.756772 4 C s 97 6.902316 4 C s 159 -3.122085 6 C s 162 3.115628 6 C pz 285 2.721445 11 N s 126 2.694886 5 C s 131 2.521005 5 C px 194 -2.454815 8 C s 281 2.245822 11 N s 128 -2.048490 5 C py Vector 205 Occ=0.000000D+00 E= 1.614569D+00 MO Center= -2.4D-01, 2.2D-01, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.504504 4 C s 43 -8.653094 2 C s 159 -7.370875 6 C s 198 6.890324 8 C s 256 -4.088500 10 O s 194 3.863710 8 C s 323 -3.538856 14 H s 97 3.388113 4 C s 223 3.173790 9 O s 281 -2.841756 11 N s Vector 206 Occ=0.000000D+00 E= 1.638030D+00 MO Center= 4.3D-01, 3.5D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.959917 5 C s 159 11.467231 6 C s 155 10.391111 6 C s 198 -7.701887 8 C s 43 -5.725423 2 C s 97 5.229452 4 C s 285 -4.590310 11 N s 177 -4.385596 7 H s 101 -3.793344 4 C s 39 -3.686101 2 C s Vector 207 Occ=0.000000D+00 E= 1.646856D+00 MO Center= -5.2D-02, 3.6D-01, -1.5D-04, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.436642 4 C s 194 -5.963904 8 C s 101 5.425402 4 C s 130 5.290856 5 C s 155 4.305017 6 C s 43 -4.195324 2 C s 198 -3.470680 8 C s 39 -3.435885 2 C s 41 2.953029 2 C py 285 -2.741274 11 N s Vector 208 Occ=0.000000D+00 E= 1.663583D+00 MO Center= 2.8D-01, 3.1D-01, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.624381 8 C s 126 -5.731982 5 C s 97 4.824038 4 C s 14 -4.055368 1 O s 43 3.990100 2 C s 122 3.415498 5 C s 281 -3.170796 11 N s 342 -2.896118 16 H s 145 2.665541 5 C dzz 158 -2.580504 6 C pz Vector 209 Occ=0.000000D+00 E= 1.683180D+00 MO Center= 1.2D+00, -2.4D-03, -3.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.973178 4 C s 97 5.544208 4 C s 281 5.180534 11 N s 43 -4.285410 2 C s 174 -3.093355 6 C dzz 151 -2.983402 6 C s 126 2.903150 5 C s 39 -2.835583 2 C s 155 2.778345 6 C s 127 2.641514 5 C px Vector 210 Occ=0.000000D+00 E= 1.687786D+00 MO Center= 5.4D-01, 5.6D-01, -4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -14.666265 5 C s 97 13.601670 4 C s 155 -7.741473 6 C s 101 6.963785 4 C s 122 6.291983 5 C s 43 -5.440062 2 C s 127 4.734128 5 C px 145 4.587697 5 C dzz 68 -4.470698 3 O s 93 -3.779883 4 C s Vector 211 Occ=0.000000D+00 E= 1.704485D+00 MO Center= 4.8D-01, -2.2D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.175037 5 C s 194 -8.702828 8 C s 281 -6.308534 11 N s 156 5.184399 6 C px 223 -4.804290 9 O s 122 -4.732417 5 C s 195 -4.258511 8 C px 128 -4.128766 5 C py 256 4.097571 10 O s 252 3.784816 10 O s Vector 212 Occ=0.000000D+00 E= 1.734617D+00 MO Center= 1.6D-01, 1.6D-01, -1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.142025 6 C s 159 -4.617222 6 C s 252 -3.463603 10 O s 195 3.087076 8 C px 130 -2.912480 5 C s 126 -2.773572 5 C s 156 -2.611853 6 C px 223 2.331481 9 O s 101 2.235212 4 C s 281 2.084390 11 N s Vector 213 Occ=0.000000D+00 E= 1.740254D+00 MO Center= 4.5D-01, 3.9D-01, -1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.083169 6 C s 126 -6.786118 5 C s 151 -4.901890 6 C s 43 -4.519896 2 C s 194 -4.029574 8 C s 156 -3.969397 6 C px 174 -3.632528 6 C dzz 158 -3.269237 6 C pz 101 3.083859 4 C s 196 -2.946889 8 C py Vector 214 Occ=0.000000D+00 E= 1.761516D+00 MO Center= 4.1D-01, -6.5D-02, -5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.496787 6 C s 126 -8.901371 5 C s 194 -7.509016 8 C s 97 5.926062 4 C s 156 -4.696365 6 C px 151 -4.541225 6 C s 281 4.285431 11 N s 303 -4.021179 12 H s 14 3.927799 1 O s 169 -3.835984 6 C dxx Vector 215 Occ=0.000000D+00 E= 1.774876D+00 MO Center= 8.6D-01, 2.3D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.216679 5 C s 155 -11.432444 6 C s 97 -9.715453 4 C s 122 -7.871598 5 C s 281 7.908866 11 N s 145 -5.906310 5 C dzz 130 -5.651630 5 C s 39 -5.003438 2 C s 129 5.022643 5 C pz 143 -4.310020 5 C dyy Vector 216 Occ=0.000000D+00 E= 1.780465D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.770720 4 C s 198 -4.003733 8 C s 130 3.467478 5 C s 194 -3.474115 8 C s 155 3.243153 6 C s 101 3.165400 4 C s 372 -2.742610 19 H s 282 2.365311 11 N px 283 2.300568 11 N py 93 -2.275679 4 C s Vector 217 Occ=0.000000D+00 E= 1.798386D+00 MO Center= 2.7D-01, -3.3D-01, -1.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.366637 11 N s 155 7.151053 6 C s 198 3.696872 8 C s 156 -3.465729 6 C px 101 3.255739 4 C s 169 -3.267581 6 C dxx 151 -2.944680 6 C s 41 -2.700203 2 C py 97 -2.606612 4 C s 159 -2.435029 6 C s Vector 218 Occ=0.000000D+00 E= 1.821745D+00 MO Center= -1.5D-01, 4.9D-01, 3.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.294707 6 C s 281 -6.422297 11 N s 126 -4.194497 5 C s 39 4.043215 2 C s 194 -2.920536 8 C s 156 2.880791 6 C px 195 -2.571253 8 C px 41 -2.500770 2 C py 10 -2.442882 1 O s 130 2.308094 5 C s Vector 219 Occ=0.000000D+00 E= 1.839995D+00 MO Center= -5.4D-01, 5.8D-01, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.497033 4 C s 126 -8.987173 5 C s 93 -7.644416 4 C s 39 -7.152164 2 C s 114 -5.468968 4 C dyy 116 -4.280946 4 C dzz 68 -3.919789 3 O s 100 3.809239 4 C pz 111 -3.738775 4 C dxx 312 3.656439 13 H s Vector 220 Occ=0.000000D+00 E= 1.870528D+00 MO Center= 9.9D-01, -1.4D-01, 2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.179963 11 N s 126 7.156433 5 C s 43 6.580393 2 C s 155 -5.524343 6 C s 97 -4.844257 4 C s 14 -4.160855 1 O s 39 3.843429 2 C s 156 -3.248035 6 C px 101 -2.733342 4 C s 303 2.569189 12 H s Vector 221 Occ=0.000000D+00 E= 1.886018D+00 MO Center= -3.2D-01, -3.0D-02, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.901970 4 C s 126 -19.166502 5 C s 155 10.732655 6 C s 93 -6.195585 4 C s 99 -5.028284 4 C py 41 4.622678 2 C py 100 4.199234 4 C pz 114 -4.158026 4 C dyy 156 -3.744908 6 C px 128 3.517391 5 C py Vector 222 Occ=0.000000D+00 E= 1.935848D+00 MO Center= 1.5D+00, -3.5D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.905012 11 N s 155 -4.994523 6 C s 362 4.157066 18 H s 372 -3.469271 19 H s 282 -3.348522 11 N px 156 -3.138134 6 C px 297 -2.668539 11 N dxz 101 2.651889 4 C s 130 2.576281 5 C s 283 2.430281 11 N py Vector 223 Occ=0.000000D+00 E= 1.956363D+00 MO Center= 1.8D+00, -4.0D-01, -3.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.619803 8 C s 97 6.213535 4 C s 101 -5.332587 4 C s 159 5.264670 6 C s 43 5.029573 2 C s 130 4.602444 5 C s 282 3.835398 11 N px 372 -3.735333 19 H s 194 -3.242499 8 C s 156 2.945830 6 C px Vector 224 Occ=0.000000D+00 E= 2.050041D+00 MO Center= -1.3D+00, 6.3D-01, 8.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.640730 4 C s 281 4.547325 11 N s 159 -2.258446 6 C s 39 -1.917950 2 C s 303 -1.817729 12 H s 55 1.724180 2 C dxz 156 -1.579645 6 C px 126 1.494351 5 C s 160 1.460531 6 C px 25 -1.446087 1 O dxy Vector 225 Occ=0.000000D+00 E= 2.068723D+00 MO Center= 6.2D-01, -1.3D+00, -5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.514790 5 C s 281 -3.020715 11 N s 198 2.888614 8 C s 130 -2.663007 5 C s 97 -2.619110 4 C s 159 -2.003035 6 C s 156 1.841845 6 C px 282 1.789039 11 N px 127 -1.581399 5 C px 158 -1.541256 6 C pz Vector 226 Occ=0.000000D+00 E= 2.170368D+00 MO Center= -9.7D-01, 4.5D-01, 5.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.789844 11 N s 126 2.859210 5 C s 54 2.494087 2 C dxy 194 -2.187603 8 C s 352 -1.977520 17 H s 10 -1.947559 1 O s 252 1.880427 10 O s 159 1.774284 6 C s 99 1.556277 4 C py 285 -1.532916 11 N s Vector 227 Occ=0.000000D+00 E= 2.190604D+00 MO Center= -5.1D-01, -6.8D-02, 3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.975099 4 C s 155 8.374023 6 C s 126 -7.349225 5 C s 43 -5.115206 2 C s 39 -3.768518 2 C s 281 -3.469006 11 N s 14 3.198435 1 O s 93 -3.134369 4 C s 101 3.091241 4 C s 223 -2.983612 9 O s Vector 228 Occ=0.000000D+00 E= 2.237970D+00 MO Center= 9.4D-01, -9.0D-01, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.519174 6 C s 285 5.035386 11 N s 198 4.494635 8 C s 159 -4.107261 6 C s 43 -3.946549 2 C s 281 -3.933990 11 N s 252 -3.744971 10 O s 156 -3.497359 6 C px 130 -3.168310 5 C s 160 -3.140579 6 C px Vector 229 Occ=0.000000D+00 E= 2.261680D+00 MO Center= 1.1D+00, -6.6D-01, -4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.821709 11 N s 101 8.219988 4 C s 159 -7.819351 6 C s 130 -6.351671 5 C s 160 -4.052753 6 C px 281 -3.930017 11 N s 362 -3.813792 18 H s 194 -3.136402 8 C s 352 2.953126 17 H s 43 -2.847106 2 C s Vector 230 Occ=0.000000D+00 E= 2.294185D+00 MO Center= -8.4D-01, 3.1D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.536800 4 C s 10 4.431491 1 O s 159 4.399677 6 C s 97 4.222976 4 C s 57 -3.743671 2 C dyz 130 3.501195 5 C s 155 -3.379307 6 C s 115 -3.032203 4 C dyz 198 -2.716896 8 C s 126 -2.363811 5 C s Vector 231 Occ=0.000000D+00 E= 2.322373D+00 MO Center= -7.3D-01, -1.1D-01, 5.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.869984 1 O s 97 -6.151560 4 C s 126 4.122954 5 C s 101 -3.458489 4 C s 43 3.250094 2 C s 12 2.798858 1 O py 14 2.806056 1 O s 93 2.713372 4 C s 41 2.547474 2 C py 209 2.356058 8 C dxy Vector 232 Occ=0.000000D+00 E= 2.347933D+00 MO Center= -5.0D-01, -3.8D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.485275 10 O s 10 8.058334 1 O s 43 6.930580 2 C s 302 -4.979986 12 H s 14 -3.746229 1 O s 195 -3.492280 8 C px 101 -3.436662 4 C s 13 -3.311971 1 O pz 303 3.236352 12 H s 130 -2.958269 5 C s Vector 233 Occ=0.000000D+00 E= 2.358921D+00 MO Center= -1.4D-01, -8.3D-01, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.891240 4 C s 252 -8.129335 10 O s 198 -5.531466 8 C s 302 -5.202588 12 H s 10 4.584508 1 O s 126 -4.592932 5 C s 130 3.800592 5 C s 155 3.490119 6 C s 12 -3.362205 1 O py 254 -3.231643 10 O py Vector 234 Occ=0.000000D+00 E= 2.393192D+00 MO Center= -1.2D-01, -7.5D-01, 8.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.680473 10 O s 223 4.028768 9 O s 194 -3.844519 8 C s 101 2.725472 4 C s 198 2.660193 8 C s 209 2.657899 8 C dxy 212 -2.415092 8 C dyz 210 2.388100 8 C dxz 254 2.366934 10 O py 155 2.167812 6 C s Vector 235 Occ=0.000000D+00 E= 2.420144D+00 MO Center= 1.4D+00, -1.5D+00, -7.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.290639 6 C s 352 -5.274197 17 H s 285 4.728364 11 N s 281 -4.248828 11 N s 253 3.887468 10 O px 196 -3.849280 8 C py 97 3.465265 4 C s 126 -3.123497 5 C s 198 3.099026 8 C s 252 3.020375 10 O s Vector 236 Occ=0.000000D+00 E= 2.549348D+00 MO Center= -1.7D+00, 2.1D+00, 1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.420428 3 O s 97 -6.435813 4 C s 41 -5.525441 2 C py 70 -4.967046 3 O py 126 4.800518 5 C s 101 -4.124925 4 C s 35 -3.740715 2 C s 72 3.413936 3 O s 155 -3.312799 6 C s 42 -3.139288 2 C pz Vector 237 Occ=0.000000D+00 E= 2.567789D+00 MO Center= -3.7D-01, -1.6D+00, -5.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.883924 9 O s 155 -8.019950 6 C s 195 7.081541 8 C px 224 5.134639 9 O px 227 4.799270 9 O s 190 -2.800642 8 C s 256 -2.749909 10 O s 196 2.688425 8 C py 252 -2.374859 10 O s 151 2.217546 6 C s Vector 238 Occ=0.000000D+00 E= 2.622453D+00 MO Center= -5.0D-01, -3.6D-01, 2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -4.139169 12 H s 14 3.828979 1 O s 126 2.366156 5 C s 39 -2.191195 2 C s 210 2.009467 8 C dxz 58 1.850427 2 C dzz 209 1.848685 8 C dxy 130 -1.755260 5 C s 227 1.612332 9 O s 56 -1.534159 2 C dyy Vector 239 Occ=0.000000D+00 E= 2.679315D+00 MO Center= -5.8D-01, -4.8D-01, 2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.468700 1 O s 302 -4.597285 12 H s 303 4.074183 12 H s 159 -3.776094 6 C s 101 3.154544 4 C s 41 3.066433 2 C py 130 -2.823780 5 C s 14 -2.656427 1 O s 68 -2.642832 3 O s 72 -2.569949 3 O s Vector 240 Occ=0.000000D+00 E= 2.761378D+00 MO Center= 1.2D+00, -1.7D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.987497 4 C s 155 4.298200 6 C s 159 -3.123412 6 C s 281 -2.779817 11 N s 372 2.671947 19 H s 126 2.382189 5 C s 43 -2.162684 2 C s 196 -1.845080 8 C py 285 1.796226 11 N s 342 -1.804119 16 H s Vector 241 Occ=0.000000D+00 E= 2.794956D+00 MO Center= 1.1D+00, -4.3D-01, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.416463 4 C s 281 -6.053747 11 N s 198 -5.644278 8 C s 43 -4.358450 2 C s 155 4.061366 6 C s 97 3.621716 4 C s 130 2.820235 5 C s 194 -2.707226 8 C s 132 -2.158921 5 C py 161 -2.166131 6 C py Vector 242 Occ=0.000000D+00 E= 2.818238D+00 MO Center= -8.3D-01, 1.9D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 4.635519 12 H s 198 -2.728121 8 C s 155 2.139782 6 C s 43 -2.009084 2 C s 130 1.836029 5 C s 126 -1.796759 5 C s 302 -1.783775 12 H s 159 1.522771 6 C s 160 -1.457890 6 C px 312 -1.447930 13 H s Vector 243 Occ=0.000000D+00 E= 2.854125D+00 MO Center= 4.5D-01, 4.1D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.253703 4 C s 159 -4.968288 6 C s 97 -4.243949 4 C s 194 -3.456979 8 C s 198 -3.305970 8 C s 155 3.273855 6 C s 131 2.813786 5 C px 252 -2.714748 10 O s 342 -2.388279 16 H s 285 2.284575 11 N s Vector 244 Occ=0.000000D+00 E= 2.862625D+00 MO Center= -4.0D-02, 1.7D-01, -5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.257608 4 C s 126 4.069717 5 C s 159 -4.001351 6 C s 43 -3.750065 2 C s 155 -3.370729 6 C s 97 -3.221752 4 C s 130 -2.905500 5 C s 285 2.616382 11 N s 198 2.519719 8 C s 194 2.422661 8 C s Vector 245 Occ=0.000000D+00 E= 2.893657D+00 MO Center= -3.6D-01, 4.1D-01, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.406517 4 C s 101 -4.357219 4 C s 322 -3.706268 14 H s 159 2.938962 6 C s 126 -2.774574 5 C s 130 2.612657 5 C s 285 -2.418856 11 N s 39 -2.363592 2 C s 42 2.128571 2 C pz 176 -2.114418 7 H s Vector 246 Occ=0.000000D+00 E= 2.920824D+00 MO Center= -2.2D-01, 1.1D-01, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.120584 11 N s 130 2.802043 5 C s 159 2.475441 6 C s 198 -2.417194 8 C s 43 -2.195818 2 C s 312 -1.900791 13 H s 97 -1.797193 4 C s 99 1.795478 4 C py 155 -1.736608 6 C s 93 1.588783 4 C s Vector 247 Occ=0.000000D+00 E= 2.936876D+00 MO Center= -6.2D-02, 7.3D-01, -2.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.930052 6 C s 332 2.991811 15 H s 126 -2.697923 5 C s 129 -2.145453 5 C pz 130 2.025734 5 C s 342 -1.889254 16 H s 68 -1.821817 3 O s 156 -1.775147 6 C px 159 1.614242 6 C s 97 1.576490 4 C s Vector 248 Occ=0.000000D+00 E= 2.957906D+00 MO Center= 2.7D-01, 5.9D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.277936 11 N s 155 3.717367 6 C s 285 -3.032838 11 N s 362 -2.759678 18 H s 39 -2.629360 2 C s 101 2.636423 4 C s 10 2.356693 1 O s 198 2.365667 8 C s 156 -1.879266 6 C px 342 1.868098 16 H s Vector 249 Occ=0.000000D+00 E= 2.971738D+00 MO Center= 9.3D-01, 4.8D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.015229 11 N s 97 5.542971 4 C s 285 -5.023724 11 N s 130 3.052013 5 C s 372 -3.059923 19 H s 43 -2.851801 2 C s 159 2.764664 6 C s 131 -2.702065 5 C px 127 2.674777 5 C px 155 -2.661512 6 C s Vector 250 Occ=0.000000D+00 E= 2.991211D+00 MO Center= 6.6D-01, -1.9D-01, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.612770 6 C s 97 -3.357349 4 C s 223 -2.906637 9 O s 256 2.580282 10 O s 159 -2.474666 6 C s 252 -2.206832 10 O s 101 2.195198 4 C s 151 -1.902466 6 C s 195 -1.745664 8 C px 130 -1.715093 5 C s Vector 251 Occ=0.000000D+00 E= 3.074057D+00 MO Center= -6.7D-01, 6.4D-01, 3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.133529 1 O s 43 4.984684 2 C s 155 -4.637534 6 C s 68 4.610896 3 O s 252 -3.449609 10 O s 281 -2.641020 11 N s 198 -2.402060 8 C s 223 -2.219323 9 O s 176 2.206985 7 H s 14 -1.978321 1 O s Vector 252 Occ=0.000000D+00 E= 3.110326D+00 MO Center= 2.2D-01, 4.6D-01, -3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.904088 4 C s 176 3.779861 7 H s 97 3.760141 4 C s 158 -2.850575 6 C pz 43 -2.817673 2 C s 159 -2.811067 6 C s 223 -2.824097 9 O s 342 -2.814425 16 H s 322 -2.418686 14 H s 99 -2.306564 4 C py Vector 253 Occ=0.000000D+00 E= 3.147887D+00 MO Center= -7.9D-01, 1.1D+00, 7.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.544694 3 O s 10 -4.582883 1 O s 72 -2.719478 3 O s 281 -2.698813 11 N s 14 2.415099 1 O s 194 2.375262 8 C s 252 -2.254986 10 O s 126 -2.180112 5 C s 85 -2.069391 3 O dyy 82 -1.916266 3 O dxx Vector 254 Occ=0.000000D+00 E= 3.160995D+00 MO Center= -2.9D-01, 2.8D-01, 1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.479276 5 C s 68 5.951144 3 O s 281 5.811078 11 N s 97 -5.209764 4 C s 101 -4.217619 4 C s 194 -3.599416 8 C s 159 3.328566 6 C s 252 3.318282 10 O s 285 -3.193169 11 N s 10 -2.771076 1 O s Vector 255 Occ=0.000000D+00 E= 3.217187D+00 MO Center= -3.7D-01, -3.4D-01, -2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.646553 9 O s 43 6.138714 2 C s 198 6.163850 8 C s 68 4.360281 3 O s 130 -4.314365 5 C s 227 -3.895040 9 O s 159 -3.192521 6 C s 14 -2.958434 1 O s 10 2.422229 1 O s 281 2.310906 11 N s Vector 256 Occ=0.000000D+00 E= 3.230719D+00 MO Center= 7.7D-01, -1.2D+00, -5.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.386900 10 O s 198 4.549105 8 C s 256 -3.984104 10 O s 223 -3.574931 9 O s 43 3.229447 2 C s 130 -3.210475 5 C s 195 -2.600133 8 C px 159 -2.544031 6 C s 68 2.522816 3 O s 266 -2.325080 10 O dxx Vector 257 Occ=0.000000D+00 E= 3.258789D+00 MO Center= -7.2D-02, 3.3D-01, -1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.241884 2 C s 126 5.965882 5 C s 14 -4.024390 1 O s 10 3.389521 1 O s 155 -3.367549 6 C s 97 -3.314755 4 C s 99 2.746875 4 C py 130 -2.696680 5 C s 223 2.364204 9 O s 303 2.200041 12 H s Vector 258 Occ=0.000000D+00 E= 3.285989D+00 MO Center= -2.9D-01, 1.0D-01, -6.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.000360 8 C s 223 5.578597 9 O s 43 -4.207704 2 C s 101 -3.378660 4 C s 161 2.806228 6 C py 14 2.705876 1 O s 10 -2.569702 1 O s 131 -2.471215 5 C px 194 2.454859 8 C s 159 2.437383 6 C s Vector 259 Occ=0.000000D+00 E= 3.319019D+00 MO Center= -5.0D-01, 1.5D-01, 4.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.835182 4 C s 43 -3.338112 2 C s 14 3.174015 1 O s 198 2.753607 8 C s 10 -2.551180 1 O s 126 -2.139417 5 C s 303 -2.008251 12 H s 155 -1.899056 6 C s 223 1.679124 9 O s 252 1.650673 10 O s Vector 260 Occ=0.000000D+00 E= 3.344112D+00 MO Center= 1.1D-02, 3.5D-01, -2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.704092 5 C s 97 -4.566843 4 C s 194 -3.285374 8 C s 155 -3.032762 6 C s 39 -2.970815 2 C s 122 -2.626984 5 C s 198 -2.434828 8 C s 159 2.108566 6 C s 157 -1.988510 6 C py 332 1.923037 15 H s Vector 261 Occ=0.000000D+00 E= 3.374369D+00 MO Center= -4.8D-01, 7.6D-01, -2.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.943940 11 N s 126 6.767189 5 C s 155 -6.550360 6 C s 97 -4.004017 4 C s 198 3.526691 8 C s 68 3.274305 3 O s 223 3.244198 9 O s 99 2.925775 4 C py 312 -2.581642 13 H s 128 -2.414814 5 C py Vector 262 Occ=0.000000D+00 E= 3.382328D+00 MO Center= -1.2D-01, -4.2D-02, -6.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 2.411925 8 C s 158 -2.008635 6 C pz 332 -1.737658 15 H s 176 1.609997 7 H s 43 1.587538 2 C s 223 1.542305 9 O s 194 1.486557 8 C s 68 1.422821 3 O s 285 -1.348088 11 N s 97 1.338595 4 C s Vector 263 Occ=0.000000D+00 E= 3.396390D+00 MO Center= 6.8D-01, 6.8D-02, -3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.816453 4 C s 281 -3.009116 11 N s 252 -2.663326 10 O s 101 2.174600 4 C s 126 -2.109770 5 C s 155 -1.944009 6 C s 99 -1.665019 4 C py 127 1.662586 5 C px 159 -1.648550 6 C s 157 -1.463060 6 C py Vector 264 Occ=0.000000D+00 E= 3.423601D+00 MO Center= -1.5D-01, 2.0D-01, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.938936 4 C s 101 2.766457 4 C s 312 2.660181 13 H s 158 -2.578711 6 C pz 99 -2.524488 4 C py 39 -2.454983 2 C s 68 2.326023 3 O s 93 -2.296329 4 C s 176 2.085633 7 H s 57 -1.863067 2 C dyz Vector 265 Occ=0.000000D+00 E= 3.452780D+00 MO Center= -1.4D-01, 3.6D-01, -3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.894295 4 C s 97 3.922704 4 C s 322 2.894880 14 H s 157 -2.628304 6 C py 114 -2.073393 4 C dyy 194 -2.035310 8 C s 195 -1.970316 8 C px 93 -1.919856 4 C s 127 1.806606 5 C px 285 1.810498 11 N s Vector 266 Occ=0.000000D+00 E= 3.461791D+00 MO Center= -3.9D-02, 1.1D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.871005 4 C s 39 -3.127986 2 C s 176 -2.723061 7 H s 158 2.501231 6 C pz 101 2.457203 4 C s 127 2.238062 5 C px 194 2.163638 8 C s 93 -2.130310 4 C s 223 1.943691 9 O s 98 1.803783 4 C px Vector 267 Occ=0.000000D+00 E= 3.487153D+00 MO Center= -2.5D-01, 3.0D-01, 3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.303949 11 N s 155 -2.778601 6 C s 126 2.358627 5 C s 252 -2.325216 10 O s 39 1.768186 2 C s 58 1.536065 2 C dzz 42 -1.457819 2 C pz 100 -1.454462 4 C pz 198 -1.379483 8 C s 99 -1.349968 4 C py Vector 268 Occ=0.000000D+00 E= 3.502731D+00 MO Center= -3.8D-01, 4.5D-01, -5.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.066976 10 O s 39 3.992705 2 C s 126 -3.416037 5 C s 281 -3.248550 11 N s 97 -2.453722 4 C s 10 2.181924 1 O s 68 -2.039584 3 O s 42 -1.925616 2 C pz 312 1.913246 13 H s 155 1.884514 6 C s Vector 269 Occ=0.000000D+00 E= 3.538628D+00 MO Center= 1.0D-01, 2.8D-01, -5.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.843819 6 C s 97 5.492250 4 C s 194 -4.974479 8 C s 126 -4.817697 5 C s 252 -3.942992 10 O s 198 -3.183843 8 C s 39 -2.717758 2 C s 68 -2.622816 3 O s 99 -2.582752 4 C py 41 2.472245 2 C py Vector 270 Occ=0.000000D+00 E= 3.542053D+00 MO Center= 1.1D-02, 1.7D-01, -2.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.394583 8 C s 155 -4.697468 6 C s 39 -4.569163 2 C s 196 2.848902 8 C py 127 -2.663859 5 C px 97 2.527459 4 C s 159 -2.338356 6 C s 100 2.230239 4 C pz 130 -2.125059 5 C s 157 1.996939 6 C py Vector 271 Occ=0.000000D+00 E= 3.552992D+00 MO Center= -8.9D-03, 7.5D-01, -3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.969953 5 C s 198 3.109949 8 C s 128 -2.340790 5 C py 144 -2.292455 5 C dyz 68 -2.199162 3 O s 39 2.143048 2 C s 285 -2.032449 11 N s 101 -1.952253 4 C s 332 1.859766 15 H s 43 1.834733 2 C s Vector 272 Occ=0.000000D+00 E= 3.594913D+00 MO Center= -2.2D-02, 5.2D-01, -3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.708182 1 O s 155 3.483478 6 C s 281 -2.774665 11 N s 68 -2.223007 3 O s 342 2.115887 16 H s 43 2.071603 2 C s 126 -2.008211 5 C s 129 1.997622 5 C pz 332 -1.854049 15 H s 41 1.748124 2 C py Vector 273 Occ=0.000000D+00 E= 3.609754D+00 MO Center= 2.0D-01, 3.3D-01, -2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.555395 6 C s 130 3.105450 5 C s 155 2.779463 6 C s 126 2.270635 5 C s 198 -2.138898 8 C s 101 -2.083106 4 C s 10 -1.907330 1 O s 151 -1.656328 6 C s 281 -1.580372 11 N s 14 1.517691 1 O s Vector 274 Occ=0.000000D+00 E= 3.619124D+00 MO Center= -5.7D-01, 4.6D-01, 7.6D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.297452 4 C s 126 -7.182982 5 C s 39 -5.311456 2 C s 155 5.219026 6 C s 10 4.554720 1 O s 41 3.344574 2 C py 159 -3.194256 6 C s 198 2.890017 8 C s 99 -2.850900 4 C py 68 -2.579639 3 O s Vector 275 Occ=0.000000D+00 E= 3.638214D+00 MO Center= -7.2D-02, -2.3D-01, -1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.485237 6 C s 194 -4.673338 8 C s 43 -4.645873 2 C s 126 -4.603411 5 C s 252 4.492116 10 O s 97 4.138000 4 C s 223 -2.931418 9 O s 130 2.723596 5 C s 209 2.280148 8 C dxy 156 -2.162277 6 C px Vector 276 Occ=0.000000D+00 E= 3.651128D+00 MO Center= -2.7D-01, 4.4D-01, -5.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.137692 1 O s 68 -3.734530 3 O s 43 2.929314 2 C s 155 2.839737 6 C s 41 2.670388 2 C py 252 -2.564016 10 O s 176 -2.484667 7 H s 57 2.407309 2 C dyz 194 -2.079749 8 C s 223 2.020146 9 O s Vector 277 Occ=0.000000D+00 E= 3.672655D+00 MO Center= 2.0D-01, 4.2D-01, -4.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.108066 2 C s 97 -4.035820 4 C s 198 3.972558 8 C s 194 3.417176 8 C s 156 2.616160 6 C px 252 2.507871 10 O s 43 -2.098550 2 C s 159 -2.102283 6 C s 93 2.012484 4 C s 130 -2.012183 5 C s Vector 278 Occ=0.000000D+00 E= 3.684279D+00 MO Center= 3.6D-01, -8.7D-02, -4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.393165 6 C s 223 -4.805720 9 O s 126 -3.960520 5 C s 198 -3.773320 8 C s 252 3.467329 10 O s 342 -3.021549 16 H s 97 2.627721 4 C s 129 -2.588086 5 C pz 130 2.463702 5 C s 195 -2.416686 8 C px Vector 279 Occ=0.000000D+00 E= 3.702842D+00 MO Center= -2.0D-01, 4.6D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.584014 8 C s 252 -2.666750 10 O s 322 2.617090 14 H s 157 2.547123 6 C py 39 2.483537 2 C s 126 -2.473946 5 C s 155 -2.470848 6 C s 101 -2.416408 4 C s 196 2.222954 8 C py 97 -2.177666 4 C s Vector 280 Occ=0.000000D+00 E= 3.732033D+00 MO Center= 3.8D-01, 5.0D-01, -2.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.022011 2 C s 101 -5.923251 4 C s 97 -5.316445 4 C s 99 3.179660 4 C py 126 2.503314 5 C s 68 2.472383 3 O s 322 2.219604 14 H s 41 -2.141528 2 C py 332 2.103991 15 H s 159 2.005438 6 C s Vector 281 Occ=0.000000D+00 E= 3.751766D+00 MO Center= 6.2D-01, 4.7D-01, -3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.804141 5 C s 128 -2.246324 5 C py 93 2.074424 4 C s 198 -2.019274 8 C s 342 -2.016678 16 H s 156 1.959655 6 C px 43 -1.815409 2 C s 130 1.676823 5 C s 101 1.570683 4 C s 322 -1.506713 14 H s Vector 282 Occ=0.000000D+00 E= 3.762112D+00 MO Center= 1.2D+00, 3.4D-01, -3.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.284267 8 C s 97 2.009150 4 C s 10 1.625216 1 O s 112 -1.625558 4 C dxy 57 1.412065 2 C dyz 126 -1.392493 5 C s 68 -1.261582 3 O s 162 -1.234816 6 C pz 142 -1.158068 5 C dxz 285 -1.140120 11 N s Vector 283 Occ=0.000000D+00 E= 3.779248D+00 MO Center= 1.5D-01, 9.1D-02, -2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.345910 6 C s 194 -4.620853 8 C s 39 -2.950038 2 C s 97 -2.560492 4 C s 285 2.444190 11 N s 127 -2.297654 5 C px 156 -1.887200 6 C px 115 -1.765258 4 C dyz 10 -1.732737 1 O s 196 -1.739949 8 C py Vector 284 Occ=0.000000D+00 E= 3.805276D+00 MO Center= -7.3D-01, 4.3D-01, 1.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.501944 8 C s 155 1.907484 6 C s 223 1.842209 9 O s 130 -1.689333 5 C s 126 -1.678657 5 C s 112 1.598306 4 C dxy 159 -1.343631 6 C s 37 -1.315148 2 C py 312 1.266622 13 H s 97 -1.157449 4 C s Vector 285 Occ=0.000000D+00 E= 3.812671D+00 MO Center= 3.9D-01, 3.1D-01, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.973035 4 C s 39 -3.459164 2 C s 155 -2.204171 6 C s 170 1.880386 6 C dxy 127 1.820741 5 C px 281 1.627354 11 N s 209 1.514575 8 C dxy 10 1.391198 1 O s 142 1.352260 5 C dxz 145 1.343761 5 C dzz Vector 286 Occ=0.000000D+00 E= 3.834296D+00 MO Center= 7.2D-01, 2.3D-01, -3.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.469855 4 C dxy 155 2.017357 6 C s 322 -1.981113 14 H s 39 -1.755179 2 C s 194 -1.666138 8 C s 281 1.665596 11 N s 141 1.560814 5 C dxy 198 -1.509073 8 C s 99 -1.470852 4 C py 43 -1.461727 2 C s Vector 287 Occ=0.000000D+00 E= 3.854336D+00 MO Center= 7.5D-01, 5.8D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.812096 4 C s 99 -2.411844 4 C py 281 2.348627 11 N s 101 2.164399 4 C s 312 1.975257 13 H s 43 -1.853177 2 C s 103 -1.595971 4 C py 68 -1.515365 3 O s 130 1.439313 5 C s 41 1.406110 2 C py Vector 288 Occ=0.000000D+00 E= 3.864023D+00 MO Center= 8.0D-01, 3.5D-01, -3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.985551 6 C s 101 4.922041 4 C s 281 -4.197590 11 N s 130 -3.331813 5 C s 332 2.179051 15 H s 198 2.093788 8 C s 194 1.816920 8 C s 312 1.704298 13 H s 156 1.615423 6 C px 131 1.533006 5 C px Vector 289 Occ=0.000000D+00 E= 3.874682D+00 MO Center= 6.6D-01, 4.8D-01, -5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.319250 4 C s 155 -5.700255 6 C s 159 -4.604422 6 C s 126 4.093537 5 C s 130 -3.118438 5 C s 194 2.725246 8 C s 198 1.872768 8 C s 281 1.663399 11 N s 39 -1.639313 2 C s 129 1.630267 5 C pz Vector 290 Occ=0.000000D+00 E= 3.899859D+00 MO Center= 8.1D-01, -2.9D-02, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.984167 4 C s 101 5.302395 4 C s 126 -4.869981 5 C s 155 3.568552 6 C s 99 -3.520715 4 C py 43 -3.310552 2 C s 39 -3.293314 2 C s 312 2.692022 13 H s 41 2.261190 2 C py 68 -2.195783 3 O s Vector 291 Occ=0.000000D+00 E= 3.908961D+00 MO Center= 5.1D-01, 6.9D-02, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.453417 4 C s 281 4.295599 11 N s 285 3.171547 11 N s 159 -2.643228 6 C s 156 -2.418579 6 C px 155 -2.198273 6 C s 115 1.703873 4 C dyz 141 -1.697565 5 C dxy 332 1.628527 15 H s 252 -1.553877 10 O s Vector 292 Occ=0.000000D+00 E= 3.940448D+00 MO Center= -1.9D-01, -3.8D-02, 2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.979145 6 C s 194 -3.495620 8 C s 97 -2.863929 4 C s 156 -2.313036 6 C px 176 -1.917409 7 H s 303 -1.555744 12 H s 223 1.498294 9 O s 43 -1.488432 2 C s 99 1.358342 4 C py 196 -1.363977 8 C py Vector 293 Occ=0.000000D+00 E= 3.959990D+00 MO Center= 1.5D+00, -1.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.286115 4 C s 159 2.596917 6 C s 101 -2.539467 4 C s 130 2.541635 5 C s 126 -2.418229 5 C s 155 2.300813 6 C s 131 -1.773364 5 C px 39 -1.706644 2 C s 198 -1.682814 8 C s 223 -1.496204 9 O s Vector 294 Occ=0.000000D+00 E= 3.969965D+00 MO Center= 8.4D-01, -1.2D-02, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.630040 11 N s 101 3.557681 4 C s 198 -3.315085 8 C s 156 -2.553015 6 C px 372 -2.056455 19 H s 252 -1.648666 10 O s 158 1.574881 6 C pz 161 -1.569269 6 C py 283 1.563108 11 N py 155 -1.482549 6 C s Vector 295 Occ=0.000000D+00 E= 4.007241D+00 MO Center= 4.4D-01, 2.3D-01, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.898823 4 C s 158 2.243590 6 C pz 155 -2.049531 6 C s 101 -1.907486 4 C s 127 1.808303 5 C px 159 1.686646 6 C s 160 -1.574013 6 C px 114 -1.384631 4 C dyy 100 1.369355 4 C pz 177 -1.353141 7 H s Vector 296 Occ=0.000000D+00 E= 4.033539D+00 MO Center= 1.2D+00, 4.2D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.917365 8 C s 43 -3.224766 2 C s 101 3.232867 4 C s 159 -3.215997 6 C s 130 -3.072160 5 C s 156 -2.637559 6 C px 126 2.418499 5 C s 161 2.228940 6 C py 285 2.174090 11 N s 281 1.905960 11 N s Vector 297 Occ=0.000000D+00 E= 4.041362D+00 MO Center= 8.9D-01, 7.2D-01, -5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.861034 2 C s 158 -1.632708 6 C pz 97 -1.613330 4 C s 155 1.567119 6 C s 176 1.443774 7 H s 101 -1.381237 4 C s 99 1.356628 4 C py 129 -1.096860 5 C pz 160 1.082164 6 C px 174 -1.067852 6 C dzz Vector 298 Occ=0.000000D+00 E= 4.072803D+00 MO Center= -2.2D-01, 8.1D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.524968 8 C s 97 -2.269723 4 C s 99 2.035616 4 C py 155 -2.022155 6 C s 126 1.988445 5 C s 130 -1.893984 5 C s 194 1.876989 8 C s 227 -1.877637 9 O s 159 -1.676393 6 C s 281 -1.667619 11 N s Vector 299 Occ=0.000000D+00 E= 4.096584D+00 MO Center= -2.1D-02, 8.0D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.500356 4 C s 126 -3.061888 5 C s 68 -2.563082 3 O s 100 2.186391 4 C pz 41 2.146611 2 C py 312 2.129059 13 H s 99 -2.081689 4 C py 14 1.968807 1 O s 198 -1.758479 8 C s 93 -1.713162 4 C s Vector 300 Occ=0.000000D+00 E= 4.111438D+00 MO Center= 1.4D+00, 3.2D-01, -2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.649811 6 C s 101 3.746343 4 C s 223 -2.401282 9 O s 126 -2.210723 5 C s 195 -2.198080 8 C px 158 -1.774581 6 C pz 159 -1.772996 6 C s 281 -1.724649 11 N s 128 1.676435 5 C py 227 -1.540008 9 O s Vector 301 Occ=0.000000D+00 E= 4.147593D+00 MO Center= 4.2D-01, 9.7D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.595958 8 C s 155 3.410702 6 C s 101 -2.986323 4 C s 39 -2.674162 2 C s 97 2.676193 4 C s 14 1.943833 1 O s 159 1.855573 6 C s 196 -1.802806 8 C py 281 1.633801 11 N s 303 -1.580031 12 H s Vector 302 Occ=0.000000D+00 E= 4.158268D+00 MO Center= 4.1D-01, 3.2D-01, -6.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -1.461041 6 C py 57 1.359644 2 C dyz 141 -1.342467 5 C dxy 68 1.195699 3 O s 171 1.178835 6 C dxz 198 -1.041985 8 C s 41 -0.924940 2 C py 115 0.848089 4 C dyz 112 -0.769778 4 C dxy 162 -0.773335 6 C pz Vector 303 Occ=0.000000D+00 E= 4.189466D+00 MO Center= -3.0D-01, 3.9D-01, -6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.287513 4 C s 159 -2.805189 6 C s 131 1.297470 5 C px 130 -1.284103 5 C s 68 1.217065 3 O s 41 -1.182443 2 C py 43 -1.148892 2 C s 10 -1.070692 1 O s 39 -1.030396 2 C s 98 -1.013831 4 C px Vector 304 Occ=0.000000D+00 E= 4.217237D+00 MO Center= 4.7D-01, 6.7D-01, -4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.308313 5 C s 159 5.584622 6 C s 198 -4.834516 8 C s 43 -3.770536 2 C s 155 3.646722 6 C s 194 -2.673353 8 C s 285 -2.549566 11 N s 281 -2.132990 11 N s 14 1.784098 1 O s 126 -1.719875 5 C s Vector 305 Occ=0.000000D+00 E= 4.231019D+00 MO Center= 1.6D+00, -3.3D-01, -5.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.851675 5 C s 198 -4.324418 8 C s 281 3.709028 11 N s 130 3.368609 5 C s 194 -3.338454 8 C s 159 3.249758 6 C s 223 -2.386148 9 O s 39 -2.360155 2 C s 196 -2.188015 8 C py 157 -2.012194 6 C py Vector 306 Occ=0.000000D+00 E= 4.244882D+00 MO Center= 1.4D+00, -1.1D+00, -8.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.504674 6 C s 353 -2.369052 17 H s 252 2.267582 10 O s 151 -1.877182 6 C s 97 -1.770489 4 C s 158 -1.660552 6 C pz 194 -1.608586 8 C s 130 1.307508 5 C s 256 1.290909 10 O s 43 -1.280067 2 C s Vector 307 Occ=0.000000D+00 E= 4.264717D+00 MO Center= -3.4D-01, -5.8D-02, 2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.294544 2 C s 303 3.040658 12 H s 97 -2.880278 4 C s 130 -2.873654 5 C s 126 2.334327 5 C s 14 -2.269189 1 O s 155 -2.251819 6 C s 256 1.442783 10 O s 159 -1.391301 6 C s 252 1.333918 10 O s Vector 308 Occ=0.000000D+00 E= 4.303269D+00 MO Center= -3.7D-01, 4.6D-01, -8.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.790316 4 C s 126 -5.555562 5 C s 101 4.099198 4 C s 93 -3.171164 4 C s 100 2.775781 4 C pz 99 -2.686851 4 C py 159 -2.445264 6 C s 127 2.402445 5 C px 98 2.147067 4 C px 312 2.156727 13 H s Vector 309 Occ=0.000000D+00 E= 4.330804D+00 MO Center= 2.9D-01, 1.1D-01, 6.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.584699 11 N s 156 5.112871 6 C px 159 -1.817694 6 C s 126 -1.750490 5 C s 312 -1.520244 13 H s 129 -1.358570 5 C pz 182 -1.341684 7 H px 122 1.281941 5 C s 130 -1.287849 5 C s 115 -1.232870 4 C dyz Vector 310 Occ=0.000000D+00 E= 4.340195D+00 MO Center= 5.7D-01, 3.1D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.299904 4 C s 126 -5.811623 5 C s 281 3.691052 11 N s 159 -3.100119 6 C s 43 -2.577333 2 C s 156 -2.405858 6 C px 128 2.250979 5 C py 303 -2.145858 12 H s 122 1.748709 5 C s 285 1.754432 11 N s Vector 311 Occ=0.000000D+00 E= 4.360439D+00 MO Center= 3.6D-01, 2.5D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.956709 5 C s 155 -2.973213 6 C s 223 2.286134 9 O s 127 -2.020818 5 C px 97 -1.650807 4 C s 195 1.251198 8 C px 43 -1.221189 2 C s 303 1.205381 12 H s 285 1.120581 11 N s 122 -1.072957 5 C s Vector 312 Occ=0.000000D+00 E= 4.406152D+00 MO Center= -3.8D-01, 4.5D-02, 2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.965672 5 C s 156 5.374212 6 C px 155 -4.873169 6 C s 281 -4.534033 11 N s 127 -2.859122 5 C px 130 -2.537961 5 C s 43 2.184461 2 C s 159 -2.146905 6 C s 97 -1.980856 4 C s 101 1.919194 4 C s Vector 313 Occ=0.000000D+00 E= 4.423772D+00 MO Center= 9.8D-01, 1.8D-01, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.855045 4 C s 127 2.910867 5 C px 126 -2.781214 5 C s 283 -1.813039 11 N py 130 1.639002 5 C s 198 -1.575420 8 C s 155 -1.552892 6 C s 157 1.518776 6 C py 194 1.485102 8 C s 39 -1.408463 2 C s Vector 314 Occ=0.000000D+00 E= 4.491485D+00 MO Center= 1.8D+00, 1.6D-01, -2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.085924 5 C s 97 -2.632898 4 C s 155 -2.048461 6 C s 362 1.776113 18 H s 101 1.550097 4 C s 169 1.276286 6 C dxx 93 1.239094 4 C s 280 -1.194216 11 N pz 140 -1.082165 5 C dxx 277 -1.083103 11 N s Vector 315 Occ=0.000000D+00 E= 4.522511D+00 MO Center= 9.5D-01, 5.3D-01, -6.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.987427 6 C s 281 -2.527441 11 N s 127 -2.412536 5 C px 159 -1.783618 6 C s 97 -1.545597 4 C s 126 -1.400992 5 C s 282 1.384846 11 N px 194 1.176290 8 C s 130 -1.145149 5 C s 342 1.142393 16 H s Vector 316 Occ=0.000000D+00 E= 4.685799D+00 MO Center= 1.7D-01, 8.4D-01, -5.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.250137 4 C s 130 4.484654 5 C s 43 -4.138314 2 C s 198 -3.464361 8 C s 159 1.935168 6 C s 343 -1.439874 16 H s 155 1.390971 6 C s 177 -1.321237 7 H s 333 -1.299375 15 H s 39 1.187748 2 C s Vector 317 Occ=0.000000D+00 E= 4.861726D+00 MO Center= 7.8D-01, 3.1D-01, -1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.098149 4 C s 159 -3.330950 6 C s 198 2.485945 8 C s 97 -2.462299 4 C s 43 -2.016216 2 C s 362 -1.870106 18 H s 39 1.789259 2 C s 130 -1.610507 5 C s 177 1.315838 7 H s 160 1.260483 6 C px Vector 318 Occ=0.000000D+00 E= 4.941143D+00 MO Center= 8.4D-03, 1.0D+00, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.546066 5 C s 97 -6.579235 4 C s 101 3.774148 4 C s 130 -3.714409 5 C s 155 -3.507684 6 C s 159 -3.023790 6 C s 122 -2.695102 5 C s 198 2.560408 8 C s 93 2.505762 4 C s 140 -1.796109 5 C dxx Vector 319 Occ=0.000000D+00 E= 5.001436D+00 MO Center= 2.1D+00, -7.5D-02, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 2.829400 19 H s 101 1.955614 4 C s 159 -1.639355 6 C s 279 -1.611343 11 N py 297 1.594059 11 N dxz 97 -1.578297 4 C s 362 -1.581413 18 H s 280 1.454618 11 N pz 130 -1.422200 5 C s 194 1.378706 8 C s Vector 320 Occ=0.000000D+00 E= 5.025426D+00 MO Center= 1.3D+00, -2.0D+00, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.521581 4 C s 159 -3.544617 6 C s 130 -1.697828 5 C s 102 1.284044 4 C px 251 -1.283852 10 O pz 131 1.235828 5 C px 126 -1.125764 5 C s 285 1.044225 11 N s 247 1.023574 10 O pz 162 0.950392 6 C pz Vector 321 Occ=0.000000D+00 E= 5.041939D+00 MO Center= -1.5D+00, 3.1D-01, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 1.974212 6 C px 285 -1.768697 11 N s 43 1.547011 2 C s 97 1.406191 4 C s 7 1.292095 1 O px 155 1.278176 6 C s 39 -1.048391 2 C s 3 -1.026111 1 O px 194 -1.024672 8 C s 11 -0.963616 1 O px Vector 322 Occ=0.000000D+00 E= 5.072613D+00 MO Center= -1.2D+00, 7.4D-01, 7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.279870 6 C s 155 -2.662300 6 C s 101 -2.573561 4 C s 126 2.365946 5 C s 97 -2.309387 4 C s 130 2.049541 5 C s 198 -2.050570 8 C s 285 -1.336891 11 N s 65 -1.008208 3 O px 161 -0.967095 6 C py Vector 323 Occ=0.000000D+00 E= 5.087127D+00 MO Center= -5.6D-01, -7.0D-01, 6.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.275740 4 C s 97 -2.431434 4 C s 159 -1.906310 6 C s 155 -1.461585 6 C s 126 1.442900 5 C s 198 -1.333608 8 C s 103 -1.280049 4 C py 43 -1.194286 2 C s 222 1.153404 9 O pz 102 1.110213 4 C px Vector 324 Occ=0.000000D+00 E= 5.113192D+00 MO Center= 2.3D-01, 1.1D+00, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.283119 6 C s 97 2.038173 4 C s 156 -1.984838 6 C px 101 -1.678836 4 C s 159 1.523023 6 C s 126 -1.389873 5 C s 130 1.311566 5 C s 281 1.298623 11 N s 39 -1.182683 2 C s 169 -1.162701 6 C dxx Vector 325 Occ=0.000000D+00 E= 5.133569D+00 MO Center= -6.5D-01, 1.1D+00, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.383751 4 C s 126 1.772679 5 C s 159 -1.669280 6 C s 14 -1.410975 1 O s 97 -1.269902 4 C s 312 -1.264127 13 H s 103 -1.215427 4 C py 95 1.190204 4 C py 161 -1.063427 6 C py 131 1.007502 5 C px Vector 326 Occ=0.000000D+00 E= 5.159690D+00 MO Center= 1.5D+00, 1.1D-01, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.373150 6 C s 126 -3.424363 5 C s 101 2.997146 4 C s 159 -2.876117 6 C s 43 -2.452907 2 C s 151 -2.329885 6 C s 156 -2.285322 6 C px 169 -1.969274 6 C dxx 198 1.921817 8 C s 282 -1.584012 11 N px Vector 327 Occ=0.000000D+00 E= 5.223793D+00 MO Center= 2.2D+00, -1.4D-01, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.205659 11 N s 156 -2.609791 6 C px 155 2.103572 6 C s 151 -1.544562 6 C s 298 -1.545846 11 N dyy 101 -1.512753 4 C s 282 -1.333441 11 N px 194 -1.275956 8 C s 283 -1.273841 11 N py 169 -1.258479 6 C dxx Vector 328 Occ=0.000000D+00 E= 5.270271D+00 MO Center= -1.2D+00, 1.6D+00, 4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.145337 6 C s 97 2.070532 4 C s 101 2.046532 4 C s 126 1.683933 5 C s 42 1.633907 2 C pz 43 1.589752 2 C s 130 -1.554461 5 C s 57 -1.528523 2 C dyz 281 -1.418134 11 N s 103 1.197633 4 C py Vector 329 Occ=0.000000D+00 E= 5.288359D+00 MO Center= 9.5D-01, -4.8D-01, -4.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.128858 4 C s 281 1.914033 11 N s 223 -1.521584 9 O s 97 1.285255 4 C s 159 -1.284750 6 C s 221 0.958217 9 O py 293 0.960192 11 N dyz 42 0.939017 2 C pz 225 -0.903888 9 O py 256 0.873697 10 O s Vector 330 Occ=0.000000D+00 E= 5.295771D+00 MO Center= 2.1D+00, -9.5D-02, -1.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.309391 11 N s 156 -3.114706 6 C px 159 -3.022698 6 C s 101 2.875425 4 C s 282 -2.691935 11 N px 195 2.230141 8 C px 158 2.187937 6 C pz 155 -2.071434 6 C s 223 2.016238 9 O s 300 -1.932020 11 N dzz Vector 331 Occ=0.000000D+00 E= 5.339107D+00 MO Center= 8.7D-01, -1.0D+00, -1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.969469 4 C s 198 2.235025 8 C s 196 -1.908372 8 C py 159 -1.866237 6 C s 256 -1.662644 10 O s 285 1.654821 11 N s 281 -1.610261 11 N s 43 -1.578285 2 C s 157 -1.304623 6 C py 126 1.287595 5 C s Vector 332 Occ=0.000000D+00 E= 5.587458D+00 MO Center= 2.4D+00, -2.3D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.689952 11 N s 198 -1.731248 8 C s 43 1.357405 2 C s 372 -1.222358 19 H s 161 -1.202421 6 C py 101 1.170818 4 C s 97 1.118488 4 C s 293 1.116369 11 N dyz 156 -1.088581 6 C px 131 1.043097 5 C px Vector 333 Occ=0.000000D+00 E= 5.652453D+00 MO Center= -1.6D+00, 3.0D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.962500 4 C s 39 3.863082 2 C s 126 -3.349842 5 C s 159 2.410997 6 C s 198 -2.190032 8 C s 43 1.893772 2 C s 14 -1.803817 1 O s 35 -1.788113 2 C s 56 -1.700850 2 C dyy 9 -1.684051 1 O pz Vector 334 Occ=0.000000D+00 E= 5.753057D+00 MO Center= 1.5D+00, -1.7D+00, -8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.253187 5 C s 194 -2.922642 8 C s 101 -2.430421 4 C s 159 1.767226 6 C s 43 1.719922 2 C s 250 -1.624266 10 O py 195 -1.590008 8 C px 208 1.478530 8 C dxx 190 1.417486 8 C s 285 1.400936 11 N s Vector 335 Occ=0.000000D+00 E= 5.939786D+00 MO Center= 1.8D+00, -9.4D-01, -4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.200255 8 C s 101 -1.506021 4 C s 190 -1.095927 8 C s 249 -1.085329 10 O px 131 -0.955797 5 C px 352 0.923985 17 H s 159 0.893003 6 C s 267 -0.756796 10 O dxy 220 0.743529 9 O px 291 -0.694610 11 N dxz Vector 336 Occ=0.000000D+00 E= 5.947928D+00 MO Center= 1.8D+00, -8.4D-01, -3.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 1.729047 8 C s 194 1.208411 8 C s 190 -1.132431 8 C s 249 -1.052664 10 O px 159 -0.952803 6 C s 130 -0.893814 5 C s 291 0.857498 11 N dxz 39 -0.796917 2 C s 267 -0.715958 10 O dxy 192 0.674757 8 C py Vector 337 Occ=0.000000D+00 E= 6.004767D+00 MO Center= -1.5D+00, 6.1D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 1.725834 8 C s 39 1.712515 2 C s 8 1.483252 1 O py 302 1.438184 12 H s 35 -1.368351 2 C s 97 -1.340074 4 C s 130 -1.088547 5 C s 303 -1.079769 12 H s 66 -0.989325 3 O py 28 -0.980085 1 O dyz Vector 338 Occ=0.000000D+00 E= 6.346809D+00 MO Center= -1.7D+00, 1.3D+00, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.681580 2 C py 57 2.317162 2 C dyz 66 1.833466 3 O py 198 1.553624 8 C s 35 1.419686 2 C s 68 -1.376100 3 O s 85 -1.268928 3 O dyy 8 1.248115 1 O py 159 -1.216153 6 C s 56 1.189777 2 C dyy Vector 339 Occ=0.000000D+00 E= 6.360164D+00 MO Center= 1.9D-01, -1.8D+00, -3.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.747825 8 C px 209 -2.036368 8 C dxy 155 -2.009711 6 C s 220 1.931170 9 O px 156 1.881739 6 C px 208 -1.865882 8 C dxx 194 1.705681 8 C s 190 -1.417746 8 C s 237 1.387634 9 O dxx 285 -1.167573 11 N s Vector 340 Occ=0.000000D+00 E= 6.770673D+00 MO Center= -1.7D+00, 1.6D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.356301 4 C s 78 -1.168295 3 O dxz 126 -0.873447 5 C s 77 0.804259 3 O dxy 159 -0.802113 6 C s 19 0.788952 1 O dxy 39 0.756419 2 C s 84 0.592921 3 O dxz 194 0.577426 8 C s 81 -0.452296 3 O dzz Vector 341 Occ=0.000000D+00 E= 6.821130D+00 MO Center= -1.6D-01, -1.3D+00, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.185176 4 C s 126 -3.041552 5 C s 155 1.688396 6 C s 198 -1.402016 8 C s 39 -1.374757 2 C s 99 -1.379417 4 C py 130 1.334715 5 C s 93 -1.178973 4 C s 101 1.107243 4 C s 41 1.094284 2 C py Vector 342 Occ=0.000000D+00 E= 6.862984D+00 MO Center= -1.5D+00, 1.7D+00, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.752816 4 C s 93 -1.028690 4 C s 57 -0.940433 2 C dyz 78 -0.915661 3 O dxz 43 -0.810815 2 C s 80 -0.797188 3 O dyz 41 -0.758876 2 C py 155 -0.701491 6 C s 114 -0.696471 4 C dyy 76 -0.675128 3 O dxx Vector 343 Occ=0.000000D+00 E= 6.874118D+00 MO Center= -1.2D+00, 6.5D-02, 9.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.875745 5 C s 97 -2.474662 4 C s 155 -1.963982 6 C s 194 1.241272 8 C s 20 1.083965 1 O dxz 198 1.024816 8 C s 130 -0.976521 5 C s 156 0.779427 6 C px 26 -0.642039 1 O dxz 223 0.644582 9 O s Vector 344 Occ=0.000000D+00 E= 6.880309D+00 MO Center= 3.8D-01, -1.7D+00, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.884386 5 C s 97 3.682192 4 C s 155 2.665071 6 C s 99 -1.520339 4 C py 39 -1.215123 2 C s 101 1.199404 4 C s 128 1.202167 5 C py 159 -1.011896 6 C s 41 0.984519 2 C py 93 -0.978115 4 C s Vector 345 Occ=0.000000D+00 E= 6.972728D+00 MO Center= -4.2D-01, -7.1D-01, 2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.409249 6 C s 198 1.361136 8 C s 159 -1.273481 6 C s 19 1.104837 1 O dxy 130 -1.023548 5 C s 126 -0.823022 5 C s 25 -0.767954 1 O dxy 101 0.658660 4 C s 261 -0.596483 10 O dxy 262 0.552590 10 O dxz Vector 346 Occ=0.000000D+00 E= 6.996257D+00 MO Center= -4.6D-01, -9.7D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.494608 4 C s 281 1.240502 11 N s 19 1.050306 1 O dxy 126 -1.038011 5 C s 156 -0.849549 6 C px 25 -0.774825 1 O dxy 155 0.637373 6 C s 262 -0.632116 10 O dxz 101 0.558607 4 C s 100 0.533851 4 C pz Vector 347 Occ=0.000000D+00 E= 7.066643D+00 MO Center= -1.4D+00, 9.2D-01, 9.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.240690 3 O dxy 54 -0.942916 2 C dxy 83 -0.930450 3 O dxy 78 0.767099 3 O dxz 209 0.673320 8 C dxy 235 -0.656962 9 O dyz 97 -0.651426 4 C s 84 -0.565502 3 O dxz 20 -0.559787 1 O dxz 212 -0.551809 8 C dyz Vector 348 Occ=0.000000D+00 E= 7.087668D+00 MO Center= -2.2D-01, -1.8D+00, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.329972 5 C s 198 -1.219632 8 C s 97 -1.206171 4 C s 155 -1.140974 6 C s 235 0.977809 9 O dyz 233 0.965763 9 O dxz 210 -0.848832 8 C dxz 239 -0.804255 9 O dxz 241 -0.734016 9 O dyz 130 0.714946 5 C s Vector 349 Occ=0.000000D+00 E= 7.122214D+00 MO Center= -1.2D+00, 2.1D-02, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.785856 4 C s 126 -1.624263 5 C s 223 -1.580031 9 O s 57 -1.293062 2 C dyz 155 1.167218 6 C s 233 -0.825441 9 O dxz 99 -0.815297 4 C py 77 0.736330 3 O dxy 112 0.726984 4 C dxy 235 0.642213 9 O dyz Vector 350 Occ=0.000000D+00 E= 7.161430D+00 MO Center= -2.6D-01, -1.3D+00, -1.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.773221 1 O s 209 -1.140985 8 C dxy 223 1.070673 9 O s 233 0.925242 9 O dxz 41 0.860309 2 C py 208 -0.850494 8 C dxx 57 -0.846202 2 C dyz 239 -0.780013 9 O dxz 97 0.755629 4 C s 232 0.706410 9 O dxy Vector 351 Occ=0.000000D+00 E= 7.171804D+00 MO Center= -1.1D+00, -3.4D-02, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.683938 1 O s 14 1.475617 1 O s 223 1.403174 9 O s 159 1.306675 6 C s 130 1.196106 5 C s 155 1.200296 6 C s 252 -1.167332 10 O s 194 -1.092258 8 C s 57 -1.075236 2 C dyz 303 -1.043360 12 H s Vector 352 Occ=0.000000D+00 E= 7.228613D+00 MO Center= -1.3D+00, 5.2D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.314770 1 O s 68 -3.005714 3 O s 41 2.259628 2 C py 252 1.810679 10 O s 223 -1.700962 9 O s 195 -1.361306 8 C px 70 1.227141 3 O py 72 -1.140689 3 O s 97 -1.139809 4 C s 126 1.130444 5 C s Vector 353 Occ=0.000000D+00 E= 7.250630D+00 MO Center= 2.0D-01, -1.3D+00, -3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.022788 10 O s 195 -3.167860 8 C px 97 -2.514410 4 C s 223 -2.116938 9 O s 227 -2.034555 9 O s 126 1.865375 5 C s 254 1.795455 10 O py 68 1.780050 3 O s 41 -1.300246 2 C py 197 1.284593 8 C pz Vector 354 Occ=0.000000D+00 E= 7.288780D+00 MO Center= -1.1D+00, 4.6D-01, 7.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.453411 3 O s 10 2.457166 1 O s 252 -2.268151 10 O s 56 -2.183075 2 C dyy 223 -2.111531 9 O s 43 1.811867 2 C s 198 -1.403484 8 C s 208 1.364333 8 C dxx 70 -1.231040 3 O py 126 1.233385 5 C s Vector 355 Occ=0.000000D+00 E= 7.302835D+00 MO Center= -3.7D-01, -9.6D-01, 6.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.616869 10 O s 223 3.506262 9 O s 43 2.341423 2 C s 126 2.272953 5 C s 155 -2.227110 6 C s 10 2.188028 1 O s 208 -2.017921 8 C dxx 68 1.968526 3 O s 198 1.733664 8 C s 101 -1.702382 4 C s Vector 356 Occ=0.000000D+00 E= 7.379546D+00 MO Center= -1.3D-01, -1.1D+00, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.202938 4 C s 97 2.944416 4 C s 223 1.996821 9 O s 159 -1.791856 6 C s 68 -1.755696 3 O s 253 -1.466835 10 O px 211 -1.425892 8 C dyy 155 -1.418496 6 C s 12 -1.388315 1 O py 126 -1.278874 5 C s Vector 357 Occ=0.000000D+00 E= 7.392243D+00 MO Center= -8.0D-01, -2.8D-01, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.911385 4 C s 39 -2.577850 2 C s 68 -2.315965 3 O s 155 2.241304 6 C s 194 -1.885746 8 C s 58 1.814792 2 C dzz 93 -1.681269 4 C s 12 -1.569161 1 O py 35 1.393910 2 C s 101 1.377626 4 C s Vector 358 Occ=0.000000D+00 E= 7.461779D+00 MO Center= 5.8D-01, -1.7D+00, -5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 1.324838 8 C dxy 253 -1.264507 10 O px 352 1.235079 17 H s 267 -1.222332 10 O dxy 210 1.132537 8 C dxz 261 1.126221 10 O dxy 101 1.106808 4 C s 196 1.024440 8 C py 256 0.971056 10 O s 208 -0.873134 8 C dxx Vector 359 Occ=0.000000D+00 E= 7.601629D+00 MO Center= -1.3D+00, -3.0D-01, 9.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.873828 1 O s 302 -2.592060 12 H s 12 -1.508301 1 O py 28 1.472325 1 O dyz 43 1.389799 2 C s 309 -1.357147 12 H py 22 -1.241923 1 O dyz 14 -1.106744 1 O s 310 -1.066948 12 H pz 42 0.934365 2 C pz Vector 360 Occ=0.000000D+00 E= 8.807670D+00 MO Center= -9.1D-02, -3.7D-02, -9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.592625 8 C s 155 -5.736673 6 C s 39 -5.127243 2 C s 97 4.768768 4 C s 190 3.038392 8 C s 151 -2.731218 6 C s 93 2.550797 4 C s 35 -2.472857 2 C s 159 -1.928781 6 C s 208 -1.928130 8 C dxx Vector 361 Occ=0.000000D+00 E= 8.826491D+00 MO Center= -5.7D-01, 8.8D-01, -1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.114163 5 C s 97 -5.828888 4 C s 39 -5.452781 2 C s 35 -3.541241 2 C s 194 -3.397517 8 C s 155 -3.094861 6 C s 122 2.606910 5 C s 93 -2.440089 4 C s 198 -2.412912 8 C s 145 -2.130403 5 C dzz Vector 362 Occ=0.000000D+00 E= 8.855820D+00 MO Center= -3.4D-02, 2.5D-01, -2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.880711 6 C s 97 -4.357649 4 C s 194 4.246738 8 C s 126 -4.106024 5 C s 190 2.872984 8 C s 93 -2.739974 4 C s 35 -2.605088 2 C s 39 -2.491612 2 C s 151 2.460689 6 C s 122 -2.322070 5 C s Vector 363 Occ=0.000000D+00 E= 8.876531D+00 MO Center= -2.8D-01, 2.6D-01, -2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.750357 8 C s 39 5.514829 2 C s 97 -4.676507 4 C s 126 3.980359 5 C s 190 3.086670 8 C s 122 2.968569 5 C s 35 2.590927 2 C s 208 -1.948860 8 C dxx 93 -1.923711 4 C s 213 -1.854338 8 C dzz Vector 364 Occ=0.000000D+00 E= 8.889972D+00 MO Center= 4.3D-01, 4.7D-01, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.439297 6 C s 97 5.234399 4 C s 151 3.634804 6 C s 122 3.556175 5 C s 39 -3.018946 2 C s 126 2.828146 5 C s 93 2.558589 4 C s 169 -2.435686 6 C dxx 174 -2.444119 6 C dzz 172 -2.314850 6 C dyy Vector 365 Occ=0.000000D+00 E= 1.287162D+01 MO Center= 2.6D+00, -1.1D-01, -2.7D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.117092 11 N s 277 6.482037 11 N s 285 -4.503346 11 N s 159 3.472237 6 C s 289 -3.247462 11 N dxx 292 -3.226909 11 N dyy 294 -3.223446 11 N dzz 101 -3.097349 4 C s 298 -2.878362 11 N dyy 300 -2.892098 11 N dzz Vector 366 Occ=0.000000D+00 E= 1.774011D+01 MO Center= 6.7D-01, -1.8D+00, -6.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.407548 8 C s 248 6.402089 10 O s 252 5.656020 10 O s 130 -3.371814 5 C s 219 3.252634 9 O s 155 -3.224388 6 C s 43 3.129199 2 C s 256 -3.085701 10 O s 223 2.817917 9 O s 263 -2.789697 10 O dyy Vector 367 Occ=0.000000D+00 E= 1.775406D+01 MO Center= -1.5D+00, 8.2D-01, 1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.570774 2 C s 6 5.141183 1 O s 64 5.018442 3 O s 68 4.882295 3 O s 10 3.906468 1 O s 14 -2.506425 1 O s 198 -2.333200 8 C s 18 -2.223901 1 O dxx 23 -2.219777 1 O dzz 21 -2.198163 1 O dyy Vector 368 Occ=0.000000D+00 E= 1.785506D+01 MO Center= -1.8D+00, 1.2D+00, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.643669 3 O s 64 5.427962 3 O s 6 -5.064938 1 O s 10 -4.812874 1 O s 76 -2.404135 3 O dxx 79 -2.410007 3 O dyy 81 -2.405343 3 O dzz 18 2.233184 1 O dxx 23 2.238582 1 O dzz 21 2.226747 1 O dyy Vector 369 Occ=0.000000D+00 E= 1.793424D+01 MO Center= -1.4D-01, -1.9D+00, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.221069 9 O s 219 6.347255 9 O s 252 -4.073143 10 O s 248 -3.510619 10 O s 231 -2.871287 9 O dxx 234 -2.873513 9 O dyy 236 -2.862410 9 O dzz 242 -2.583413 9 O dzz 240 -2.553297 9 O dyy 198 2.533130 8 C s Vector 370 Occ=0.000000D+00 E= 3.523679D+01 MO Center= -3.3D-01, 9.0D-01, -5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.905068 4 C s 155 4.980338 6 C s 126 4.287450 5 C s 122 3.778893 5 C s 93 3.413579 4 C s 89 -2.945352 4 C s 118 -2.746599 5 C s 111 -2.139131 4 C dxx 285 -2.142677 11 N s 114 -2.098398 4 C dyy Vector 371 Occ=0.000000D+00 E= 3.564055D+01 MO Center= -4.6D-01, 3.1D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.444097 2 C s 155 -5.597332 6 C s 194 -4.834456 8 C s 35 3.547930 2 C s 31 -3.176861 2 C s 190 -2.833085 8 C s 126 -2.709647 5 C s 58 -2.466508 2 C dzz 53 -2.440196 2 C dxx 97 2.338681 4 C s Vector 372 Occ=0.000000D+00 E= 3.583506D+01 MO Center= -6.4D-01, 9.0D-01, -2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.593080 4 C s 39 -6.852125 2 C s 155 -5.379845 6 C s 126 -3.656057 5 C s 93 3.332397 4 C s 89 -3.200426 4 C s 194 2.724647 8 C s 114 -2.556452 4 C dyy 116 -2.381240 4 C dzz 111 -2.300033 4 C dxx Vector 373 Occ=0.000000D+00 E= 3.592205D+01 MO Center= 1.5D-01, -2.8D-01, -2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -9.386400 8 C s 126 8.541956 5 C s 39 -5.850672 2 C s 190 -3.685914 8 C s 186 3.362288 8 C s 155 -3.340045 6 C s 198 -2.982934 8 C s 211 2.716011 8 C dyy 213 2.575423 8 C dzz 118 -2.372571 5 C s Vector 374 Occ=0.000000D+00 E= 3.613493D+01 MO Center= 7.9D-01, -4.7D-02, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.712685 6 C s 194 -6.558842 8 C s 126 -5.241804 5 C s 151 3.597881 6 C s 147 -3.545444 6 C s 97 2.862708 4 C s 169 -2.872622 6 C dxx 172 -2.779910 6 C dyy 174 -2.764876 6 C dzz 168 -2.210986 6 C dzz Vector 375 Occ=0.000000D+00 E= 5.125083D+01 MO Center= 2.6D+00, -1.2D-01, -2.7D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.983707 11 N s 285 -6.114032 11 N s 277 4.850139 11 N s 159 4.756335 6 C s 273 -4.504860 11 N s 101 -4.417716 4 C s 130 3.491848 5 C s 43 3.356695 2 C s 295 -3.128004 11 N dxx 300 -3.128914 11 N dzz Vector 376 Occ=0.000000D+00 E= 6.745827D+01 MO Center= -1.6D+00, 1.8D+00, 1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.051347 3 O s 43 6.249091 2 C s 64 4.723814 3 O s 60 -3.994795 3 O s 126 3.230694 5 C s 130 -3.108688 5 C s 97 -2.651952 4 C s 59 2.487388 3 O s 82 -2.380528 3 O dxx 87 -2.383089 3 O dzz Vector 377 Occ=0.000000D+00 E= 6.749694D+01 MO Center= 5.2D-01, -1.5D+00, -5.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.788335 8 C s 252 5.476529 10 O s 248 4.310326 10 O s 244 -3.559237 10 O s 256 -3.325513 10 O s 130 -2.670165 5 C s 223 2.668184 9 O s 68 -2.522593 3 O s 155 -2.429220 6 C s 194 2.231748 8 C s Vector 378 Occ=0.000000D+00 E= 6.777461D+01 MO Center= -1.5D+00, -2.8D-02, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.239053 1 O s 6 4.808144 1 O s 2 -4.009579 1 O s 43 3.507498 2 C s 14 -3.110512 1 O s 198 -2.794249 8 C s 1 2.486045 1 O s 27 -2.434692 1 O dyy 24 -2.386118 1 O dxx 29 -2.375212 1 O dzz Vector 379 Occ=0.000000D+00 E= 6.808145D+01 MO Center= -1.5D-01, -1.9D+00, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.733936 9 O s 219 4.474615 9 O s 252 -4.122800 10 O s 215 -3.919018 9 O s 198 3.303578 8 C s 227 -2.821798 9 O s 242 -2.509632 9 O dzz 240 -2.471807 9 O dyy 237 -2.435075 9 O dxx 214 2.421473 9 O s center of mass -------------- x = -0.08135843 y = -0.04105150 z = 0.04884965 moments of inertia (a.u.) ------------------ 1491.135385779687 549.740679817940 441.063779300549 549.740679817940 1571.806724528457 -311.233863532474 441.063779300549 -311.233863532474 2271.054452394581 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.912743 1.456371 1.456371 -0.000000 1 0 1 0 0.222914 0.111457 0.111457 -0.000000 1 0 0 1 -1.408038 -0.704019 -0.704019 -0.000000 2 2 0 0 -40.381531 -342.688868 -342.688868 644.996205 2 1 1 0 5.577521 142.043875 142.043875 -278.510229 2 1 0 1 6.936718 115.032523 115.032523 -223.128327 2 0 2 0 -57.202923 -313.854222 -313.854222 570.505521 2 0 1 1 -8.299820 -78.006402 -78.006402 147.712985 2 0 0 2 -47.232171 -131.936482 -131.936482 216.640792 Task times cpu: 25.3s wall: 28.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-185696.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 39 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.35062526607310446 Task times cpu: 0.9s wall: 1.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-185696.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 40 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.29697734158831868 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 58 current total bytes 0 0 maximum total bytes 132984 49725480 maximum total K-bytes 133 49726 maximum total M-bytes 1 50 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: 27.2s wall: 31.2s # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME SLURM_JOB_ID: 147336 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 147336 eric.bylaska bsc120c 1 603 20.100 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME