argument 1 = azo_excit.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 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 = primary program = nwchem date = Fri Oct 16 11:34:57 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = azo_excit.nw prefix = azoexcit. data base = ./azoexcit.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 13107194 doubles = 100.0 Mbytes stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2 symmetry detected ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 -0.35948645 5.62166219 0.00068888 2 C 6.0000 -0.20383714 4.54036614 0.00038579 3 C 6.0000 -1.30734038 3.67398509 0.00477952 4 H 1.0000 -2.32008418 4.08398617 0.00868804 5 C 6.0000 -1.12066130 2.29464346 0.00435686 6 H 1.0000 -1.96281599 1.60271428 0.00753199 7 C 6.0000 0.18478197 1.76854511 -0.00021452 8 N 7.0000 0.49820832 0.38357563 -0.00062340 9 C 6.0000 1.28668632 2.63692092 -0.00445817 10 H 1.0000 2.28665311 2.19898136 -0.00777331 11 C 6.0000 1.09333657 4.01959317 -0.00432287 12 H 1.0000 1.95475999 4.69091614 -0.00793135 13 H 1.0000 0.35948645 -5.62166219 0.00068888 14 C 6.0000 0.20383714 -4.54036614 0.00038579 15 C 6.0000 -1.09333657 -4.01959317 -0.00432287 16 H 1.0000 -1.95475999 -4.69091614 -0.00793135 17 C 6.0000 -1.28668632 -2.63692092 -0.00445817 18 H 1.0000 -2.28665311 -2.19898136 -0.00777331 19 C 6.0000 -0.18478197 -1.76854511 -0.00021452 20 N 7.0000 -0.49820832 -0.38357563 -0.00062340 21 C 6.0000 1.12066130 -2.29464346 0.00435686 22 H 1.0000 1.96281599 -1.60271428 0.00753199 23 C 6.0000 1.30734038 -3.67398509 0.00477952 24 H 1.0000 2.32008418 -4.08398617 0.00868804 Atomic Mass ----------- H 1.007825 C 12.000000 N 14.003070 Effective nuclear repulsion energy (a.u.) 748.2603997455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2 Group number 4 Group order 2 No. of unique centers 12 Symmetry unique atoms 1 2 3 4 5 6 7 8 9 10 11 12 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.09244 2 Stretch 2 3 1.40298 3 Stretch 2 11 1.39781 4 Stretch 3 4 1.09260 5 Stretch 3 5 1.39192 6 Stretch 5 6 1.08995 7 Stretch 5 7 1.40747 8 Stretch 7 8 1.41999 9 Stretch 7 9 1.40296 10 Stretch 8 20 1.25752 11 Stretch 9 10 1.09167 12 Stretch 9 11 1.39613 13 Stretch 11 12 1.09213 14 Stretch 13 14 1.09244 15 Stretch 14 15 1.39781 16 Stretch 14 23 1.40298 17 Stretch 15 16 1.09213 18 Stretch 15 17 1.39613 19 Stretch 17 18 1.09167 20 Stretch 17 19 1.40296 21 Stretch 19 20 1.41999 22 Stretch 19 21 1.40747 23 Stretch 21 22 1.08995 24 Stretch 21 23 1.39192 25 Stretch 23 24 1.09260 26 Bend 1 2 3 119.94461 27 Bend 1 2 11 120.06501 28 Bend 2 3 4 119.82408 29 Bend 2 3 5 120.42836 30 Bend 2 11 9 119.83418 31 Bend 2 11 12 120.19658 32 Bend 3 2 11 119.99037 33 Bend 3 5 6 121.69938 34 Bend 3 5 7 119.65704 35 Bend 4 3 5 119.74756 36 Bend 5 7 8 124.70103 37 Bend 5 7 9 119.81019 38 Bend 6 5 7 118.64358 39 Bend 7 8 20 114.84147 40 Bend 7 9 10 118.10858 41 Bend 7 9 11 120.27986 42 Bend 8 7 9 115.48878 43 Bend 8 20 19 114.84147 44 Bend 9 11 12 119.96924 45 Bend 10 9 11 121.61156 46 Bend 13 14 15 120.06501 47 Bend 13 14 23 119.94461 48 Bend 14 15 16 120.19658 49 Bend 14 15 17 119.83418 50 Bend 14 23 21 120.42836 51 Bend 14 23 24 119.82408 52 Bend 15 14 23 119.99037 53 Bend 15 17 18 121.61156 54 Bend 15 17 19 120.27986 55 Bend 16 15 17 119.96924 56 Bend 17 19 20 115.48878 57 Bend 17 19 21 119.81019 58 Bend 18 17 19 118.10858 59 Bend 19 21 22 118.64358 60 Bend 19 21 23 119.65704 61 Bend 20 19 21 124.70103 62 Bend 21 23 24 119.74756 63 Bend 22 21 23 121.69938 64 Torsion 1 2 3 4 -0.01168 65 Torsion 1 2 3 5 179.99614 66 Torsion 1 2 11 9 179.98907 67 Torsion 1 2 11 12 -0.01336 68 Torsion 2 3 5 6 -179.98860 69 Torsion 2 3 5 7 0.01408 70 Torsion 2 11 9 7 0.01538 71 Torsion 2 11 9 10 -179.98158 72 Torsion 3 2 11 9 -0.00850 73 Torsion 3 2 11 12 179.98907 74 Torsion 3 5 7 8 179.97715 75 Torsion 3 5 7 9 -0.00718 76 Torsion 4 3 2 11 179.98590 77 Torsion 4 3 5 6 0.01921 78 Torsion 4 3 5 7 -179.97811 79 Torsion 5 3 2 11 -0.00628 80 Torsion 5 7 8 20 0.20729 81 Torsion 5 7 9 10 179.98951 82 Torsion 5 7 9 11 -0.00756 83 Torsion 6 5 7 8 -0.02026 84 Torsion 6 5 7 9 179.99542 85 Torsion 7 8 20 19 -179.96364 86 Torsion 7 9 11 12 -179.98220 87 Torsion 8 7 9 10 0.00379 88 Torsion 8 7 9 11 -179.99328 89 Torsion 8 20 19 17 -179.80778 90 Torsion 8 20 19 21 0.20729 91 Torsion 9 7 8 20 -179.80778 92 Torsion 10 9 11 12 0.02084 93 Torsion 13 14 15 16 -0.01336 94 Torsion 13 14 15 17 179.98907 95 Torsion 13 14 23 21 179.99614 96 Torsion 13 14 23 24 -0.01168 97 Torsion 14 15 17 18 -179.98158 98 Torsion 14 15 17 19 0.01538 99 Torsion 14 23 21 19 0.01408 100 Torsion 14 23 21 22 -179.98860 101 Torsion 15 14 23 21 -0.00628 102 Torsion 15 14 23 24 179.98590 103 Torsion 15 17 19 20 -179.99328 104 Torsion 15 17 19 21 -0.00756 105 Torsion 16 15 14 23 179.98907 106 Torsion 16 15 17 18 0.02084 107 Torsion 16 15 17 19 -179.98220 108 Torsion 17 15 14 23 -0.00850 109 Torsion 17 19 21 22 179.99542 110 Torsion 17 19 21 23 -0.00718 111 Torsion 18 17 19 20 0.00379 112 Torsion 18 17 19 21 179.98951 113 Torsion 19 21 23 24 -179.97811 114 Torsion 20 19 21 22 -0.02026 115 Torsion 20 19 21 23 179.97715 116 Torsion 22 21 23 24 0.01921 XYZ format geometry ------------------- 24 geometry H -0.35948645 5.62166219 0.00068888 C -0.20383714 4.54036614 0.00038579 C -1.30734038 3.67398509 0.00477952 H -2.32008418 4.08398617 0.00868804 C -1.12066130 2.29464346 0.00435686 H -1.96281599 1.60271428 0.00753199 C 0.18478197 1.76854511 -0.00021452 N 0.49820832 0.38357563 -0.00062340 C 1.28668632 2.63692092 -0.00445817 H 2.28665311 2.19898136 -0.00777331 C 1.09333657 4.01959317 -0.00432287 H 1.95475999 4.69091614 -0.00793135 H 0.35948645 -5.62166219 0.00068888 C 0.20383714 -4.54036614 0.00038579 C -1.09333657 -4.01959317 -0.00432287 H -1.95475999 -4.69091614 -0.00793135 C -1.28668632 -2.63692092 -0.00445817 H -2.28665311 -2.19898136 -0.00777331 C -0.18478197 -1.76854511 -0.00021452 N -0.49820832 -0.38357563 -0.00062340 C 1.12066130 -2.29464346 0.00435686 H 1.96281599 -1.60271428 0.00753199 C 1.30734038 -3.67398509 0.00477952 H 2.32008418 -4.08398617 0.00868804 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 H | 2.06441 | 1.09244 3 C | 2 C | 2.65125 | 1.40298 4 H | 3 C | 2.06471 | 1.09260 5 C | 3 C | 2.63034 | 1.39192 6 H | 5 C | 2.05972 | 1.08995 7 C | 5 C | 2.65974 | 1.40747 8 N | 7 C | 2.68340 | 1.41999 9 C | 7 C | 2.65120 | 1.40296 10 H | 9 C | 2.06295 | 1.09167 11 C | 2 C | 2.64149 | 1.39781 11 C | 9 C | 2.63829 | 1.39613 12 H | 11 C | 2.06382 | 1.09213 14 C | 13 H | 2.06441 | 1.09244 15 C | 14 C | 2.64149 | 1.39781 16 H | 15 C | 2.06382 | 1.09213 17 C | 15 C | 2.63829 | 1.39613 18 H | 17 C | 2.06295 | 1.09167 19 C | 17 C | 2.65120 | 1.40296 20 N | 8 N | 2.37638 | 1.25752 20 N | 19 C | 2.68340 | 1.41999 21 C | 19 C | 2.65974 | 1.40747 22 H | 21 C | 2.05972 | 1.08995 23 C | 14 C | 2.65125 | 1.40298 23 C | 21 C | 2.63034 | 1.39192 24 H | 23 C | 2.06471 | 1.09260 ------------------------------------------------------------------------------ number of included internuclear distances: 25 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 H | 2 C | 3 C | 119.94 1 H | 2 C | 11 C | 120.07 3 C | 2 C | 11 C | 119.99 2 C | 3 C | 4 H | 119.82 2 C | 3 C | 5 C | 120.43 4 H | 3 C | 5 C | 119.75 3 C | 5 C | 6 H | 121.70 3 C | 5 C | 7 C | 119.66 6 H | 5 C | 7 C | 118.64 5 C | 7 C | 8 N | 124.70 5 C | 7 C | 9 C | 119.81 8 N | 7 C | 9 C | 115.49 7 C | 8 N | 20 N | 114.84 7 C | 9 C | 10 H | 118.11 7 C | 9 C | 11 C | 120.28 10 H | 9 C | 11 C | 121.61 2 C | 11 C | 9 C | 119.83 2 C | 11 C | 12 H | 120.20 9 C | 11 C | 12 H | 119.97 13 H | 14 C | 15 C | 120.07 13 H | 14 C | 23 C | 119.94 15 C | 14 C | 23 C | 119.99 14 C | 15 C | 16 H | 120.20 14 C | 15 C | 17 C | 119.83 16 H | 15 C | 17 C | 119.97 15 C | 17 C | 18 H | 121.61 15 C | 17 C | 19 C | 120.28 18 H | 17 C | 19 C | 118.11 17 C | 19 C | 20 N | 115.49 17 C | 19 C | 21 C | 119.81 20 N | 19 C | 21 C | 124.70 8 N | 20 N | 19 C | 114.84 19 C | 21 C | 22 H | 118.64 19 C | 21 C | 23 C | 119.66 22 H | 21 C | 23 C | 121.70 14 C | 23 C | 21 C | 120.43 14 C | 23 C | 24 H | 119.82 21 C | 23 C | 24 H | 119.75 ------------------------------------------------------------------------------ number of included internuclear angles: 38 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * cc-pVDZ on all atoms NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 P 7.27000000E-01 1.000000 C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.66500000E+03 0.000692 1 S 1.00000000E+03 0.005329 1 S 2.28000000E+02 0.027077 1 S 6.47100000E+01 0.101718 1 S 2.10600000E+01 0.274740 1 S 7.49500000E+00 0.448564 1 S 2.79700000E+00 0.285074 1 S 5.21500000E-01 0.015204 2 S 6.66500000E+03 -0.000146 2 S 1.00000000E+03 -0.001154 2 S 2.28000000E+02 -0.005725 2 S 6.47100000E+01 -0.023312 2 S 2.10600000E+01 -0.063955 2 S 7.49500000E+00 -0.149981 2 S 2.79700000E+00 -0.127262 2 S 5.21500000E-01 0.544529 3 S 1.59600000E-01 1.000000 4 P 9.43900000E+00 0.038109 4 P 2.00200000E+00 0.209480 4 P 5.45600000E-01 0.508557 5 P 1.51700000E-01 1.000000 6 D 5.50000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.04600000E+03 0.000700 1 S 1.35700000E+03 0.005389 1 S 3.09300000E+02 0.027406 1 S 8.77300000E+01 0.103207 1 S 2.85600000E+01 0.278723 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 2 S 8.77300000E+01 -0.024544 2 S 2.85600000E+01 -0.067459 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 3 S 2.24800000E-01 1.000000 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 5 P 2.18500000E-01 1.000000 6 D 8.17000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p C cc-pVDZ 6 14 3s2p1d N cc-pVDZ 6 14 3s2p1d Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p C cc-pVDZ 6 14 3s2p1d N cc-pVDZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a 123 b 123 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 24 No. of electrons : 96 Alpha electrons : 48 Beta electrons : 48 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 246 number of shells: 114 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. --- ---------- --------- --------- --------- H 0.35 45 15.0 434 C 0.70 49 16.0 434 N 0.65 49 14.0 434 Grid pruning is: on Number of quadrature shells: 1136 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 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -565.58658960 Non-variational initial energy ------------------------------ Total energy = -575.132359 1-e energy = -2246.540977 2-e energy = 923.148218 HOMO = -0.234061 LUMO = -0.103478 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a 2 b Orbital symmetries: 1 a 2 b 3 b 4 a 5 b 6 a 7 b 8 a 9 b 10 a 11 b 12 a 13 b 14 a 15 a 16 b 17 a 18 b 19 b 20 a 21 a 22 b 23 a 24 b 25 a 26 b 27 a 28 b 29 a 30 b 31 a 32 b 33 a 34 b 35 a 36 a 37 b 38 b 39 a 40 a 41 b 42 b 43 a 44 b 45 b 46 a 47 a 48 a 49 b 50 b 51 a 52 a 53 b 54 b 55 a 56 b 57 a 58 a Time after variat. SCF: 11.0 Time prior to 1st pass: 11.0 Grid_pts file = ./azoexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 178 Max. recs in file = 10375689 Grid integrated density: 95.999861036814 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 142 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Memory utilization after 1st SCF pass: Heap Space remaining (MW): 10.90 10902538 Stack Space remaining (MW): 13.11 13105124 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -572.6608000883 -1.32D+03 5.19D-03 1.18D+00 62.4 Grid integrated density: 95.999890745989 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 139 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated d= 0,ls=0.0,diis 2 -572.7666591303 -1.06D-01 4.97D-03 2.41D-01 107.6 Grid integrated density: 95.999887324757 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated d= 0,ls=0.0,diis 3 -572.7574038511 9.26D-03 3.04D-03 2.78D-01 151.1 Grid integrated density: 95.999884291908 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 105 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 4 -572.7972797074 -3.99D-02 4.21D-04 1.23D-02 201.2 Grid integrated density: 95.999885760049 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 53 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated d= 0,ls=0.0,diis 5 -572.7990063022 -1.73D-03 1.41D-04 1.73D-03 253.2 Grid integrated density: 95.999885901034 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated Symmetry fudging Resetting Diis d= 0,ls=0.0,diis 6 -572.7992302495 -2.24D-04 3.52D-05 6.01D-05 307.6 Grid integrated density: 95.999885806164 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 7 -572.7992375981 -7.35D-06 2.21D-05 8.65D-06 358.6 Grid integrated density: 95.999885839516 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 8 -572.7992362688 1.33D-06 1.40D-05 1.79D-05 409.5 Grid integrated density: 95.999885825100 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 9 -572.7992387077 -2.44D-06 2.68D-06 7.45D-07 459.6 Grid integrated density: 95.999885819796 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 10 -572.7992388088 -1.01D-07 9.45D-07 2.51D-08 509.0 Total DFT energy = -572.799238808831 One electron energy = -2257.058369746528 Coulomb energy = 1018.624201074310 Exchange-Corr. energy = -82.625469882102 Nuclear repulsion energy = 748.260399745488 Numeric. integr. density = 95.999885819796 Total iterative time = 498.0s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a 25.0 25.0 b 23.0 23.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.437354D+01 Symmetry=a MO Center= 9.9D-10, 7.6D-10, -6.2D-04, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.711365 8 N s 195 0.711365 20 N s Vector 2 Occ=2.000000D+00 E=-1.437315D+01 Symmetry=b MO Center= -9.9D-10, -7.6D-10, -6.2D-04, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.711342 8 N s 195 -0.711342 20 N s Vector 3 Occ=2.000000D+00 E=-1.021983D+01 Symmetry=a MO Center= -9.4D-17, -1.2D-16, -2.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.711747 7 C s 181 0.711747 19 C s Vector 4 Occ=2.000000D+00 E=-1.021983D+01 Symmetry=b MO Center= -6.6D-17, -1.7D-15, -2.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.711767 7 C s 181 -0.711767 19 C s Vector 5 Occ=2.000000D+00 E=-1.020101D+01 Symmetry=b MO Center= -1.9D-17, -5.4D-16, 3.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.704440 2 C s 129 -0.704440 14 C s 20 0.074230 3 C s 228 -0.074230 23 C s 105 0.068527 11 C s 143 -0.068527 15 C s Vector 6 Occ=2.000000D+00 E=-1.020101D+01 Symmetry=a MO Center= 5.2D-17, 8.6D-16, 3.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.704451 2 C s 129 0.704451 14 C s 20 0.074160 3 C s 228 0.074160 23 C s 105 0.068427 11 C s 143 0.068427 15 C s Vector 7 Occ=2.000000D+00 E=-1.019889D+01 Symmetry=b MO Center= -3.1D-16, -3.4D-16, 4.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.702052 3 C s 228 -0.702052 23 C s 105 -0.079926 11 C s 143 0.079926 15 C s 6 -0.066908 2 C s 129 0.066908 14 C s 39 0.049854 5 C s 209 -0.049854 21 C s Vector 8 Occ=2.000000D+00 E=-1.019889D+01 Symmetry=a MO Center= 2.0D-16, -1.4D-15, 4.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.701859 3 C s 228 0.701859 23 C s 105 -0.081421 11 C s 143 -0.081421 15 C s 6 -0.066681 2 C s 129 -0.066681 14 C s 39 0.049842 5 C s 209 0.049842 21 C s Vector 9 Occ=2.000000D+00 E=-1.019865D+01 Symmetry=b MO Center= -3.2D-16, -2.3D-16, -4.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.673490 11 C s 143 -0.673490 15 C s 86 0.203467 9 C s 162 -0.203467 17 C s 6 -0.075777 2 C s 20 0.076091 3 C s 129 0.075777 14 C s 228 -0.076091 23 C s Vector 10 Occ=2.000000D+00 E=-1.019865D+01 Symmetry=a MO Center= 1.7D-16, 5.2D-16, -4.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.673264 11 C s 143 0.673264 15 C s 86 0.203461 9 C s 162 0.203461 17 C s 20 0.077679 3 C s 228 0.077679 23 C s 6 -0.075828 2 C s 129 -0.075828 14 C s Vector 11 Occ=2.000000D+00 E=-1.019780D+01 Symmetry=a MO Center= 4.8D-16, 8.3D-17, -4.4D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.681712 9 C s 162 0.681712 17 C s 105 -0.205241 11 C s 143 -0.205241 15 C s Vector 12 Occ=2.000000D+00 E=-1.019780D+01 Symmetry=b MO Center= 5.4D-17, 1.8D-15, -4.4D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.681674 9 C s 162 -0.681674 17 C s 105 -0.205138 11 C s 143 0.205138 15 C s Vector 13 Occ=2.000000D+00 E=-1.019542D+01 Symmetry=b MO Center= -2.2D-16, -8.9D-16, 4.4D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.710120 5 C s 209 -0.710120 21 C s 20 -0.050774 3 C s 228 0.050774 23 C s Vector 14 Occ=2.000000D+00 E=-1.019542D+01 Symmetry=a MO Center= 7.3D-16, 2.9D-16, 4.4D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.710101 5 C s 209 0.710101 21 C s 20 -0.050735 3 C s 228 -0.050735 23 C s Vector 15 Occ=2.000000D+00 E=-1.033347D+00 Symmetry=a MO Center= -2.5D-11, -1.5D-10, -5.1D-04, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.303314 8 N s 196 0.303314 20 N s 74 0.251363 8 N s 197 0.251363 20 N s 75 -0.142175 8 N px 198 0.142175 20 N px 59 0.090243 7 C s 182 0.090243 19 C s 62 -0.062439 7 C py 185 0.062439 19 C py Vector 16 Occ=2.000000D+00 E=-8.738244D-01 Symmetry=b MO Center= -4.4D-11, -1.7D-09, -1.4D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.176357 7 C s 182 -0.176357 19 C s 87 0.128493 9 C s 163 -0.128493 17 C s 40 0.121486 5 C s 210 -0.121486 21 C s 60 0.107811 7 C s 183 -0.107810 19 C s 106 0.103268 11 C s 144 -0.103268 15 C s Vector 17 Occ=2.000000D+00 E=-8.565559D-01 Symmetry=a MO Center= 2.1D-11, 1.8D-09, -1.8D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.133872 2 C s 106 0.133470 11 C s 130 0.133872 14 C s 144 0.133470 15 C s 21 0.130137 3 C s 229 0.130137 23 C s 87 0.126041 9 C s 163 0.126041 17 C s 40 0.118206 5 C s 210 0.118206 21 C s Vector 18 Occ=2.000000D+00 E=-7.985352D-01 Symmetry=b MO Center= 1.6D-10, 1.1D-10, 3.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.159599 8 N s 197 0.159599 20 N s 7 0.156303 2 C s 130 -0.156303 14 C s 59 -0.149603 7 C s 182 0.149603 19 C s 73 -0.137258 8 N s 196 0.137258 20 N s 76 -0.124141 8 N py 199 -0.124141 20 N py Vector 19 Occ=2.000000D+00 E=-7.548138D-01 Symmetry=a MO Center= -1.0D-10, 3.5D-10, 1.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.175275 9 C s 163 -0.175275 17 C s 21 0.173037 3 C s 229 0.173037 23 C s 40 0.124995 5 C s 210 0.124995 21 C s 106 -0.116317 11 C s 144 -0.116317 15 C s 88 -0.098438 9 C s 164 -0.098438 17 C s Vector 20 Occ=2.000000D+00 E=-7.540694D-01 Symmetry=b MO Center= 4.5D-11, 2.5D-10, 1.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.163965 5 C s 210 -0.163965 21 C s 106 -0.159619 11 C s 144 0.159619 15 C s 87 -0.148781 9 C s 163 0.148781 17 C s 21 0.147147 3 C s 229 -0.147147 23 C s 41 0.088310 5 C s 61 -0.088052 7 C px Vector 21 Occ=2.000000D+00 E=-7.439462D-01 Symmetry=a MO Center= -2.4D-12, -6.7D-10, -2.1D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.169489 2 C s 130 0.169489 14 C s 59 -0.163705 7 C s 182 -0.163705 19 C s 40 -0.138324 5 C s 210 -0.138324 21 C s 106 0.130361 11 C s 144 0.130361 15 C s 8 0.096929 2 C s 131 0.096929 14 C s Vector 22 Occ=2.000000D+00 E=-6.807515D-01 Symmetry=b MO Center= -1.5D-11, -1.4D-11, 5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.182262 8 N s 197 -0.182262 20 N s 7 0.162550 2 C s 130 -0.162550 14 C s 62 -0.158565 7 C py 185 -0.158565 19 C py 73 0.157586 8 N s 196 -0.157586 20 N s 40 -0.121475 5 C s 210 0.121475 21 C s Vector 23 Occ=2.000000D+00 E=-6.208367D-01 Symmetry=a MO Center= 3.8D-11, -2.0D-11, 1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.142362 7 C px 184 0.142362 19 C px 40 0.140906 5 C s 210 0.140906 21 C s 106 0.136610 11 C s 144 0.136610 15 C s 90 0.134948 9 C py 166 -0.134948 17 C py 24 -0.119953 3 C py 76 -0.120152 8 N py Vector 24 Occ=2.000000D+00 E=-6.156127D-01 Symmetry=b MO Center= 9.6D-11, 5.5D-10, 8.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.152808 7 C px 184 0.152808 19 C px 21 0.137133 3 C s 229 -0.137133 23 C s 9 -0.135175 2 C px 132 -0.135175 14 C px 87 0.131591 9 C s 163 -0.131591 17 C s 106 -0.113835 11 C s 144 0.113835 15 C s Vector 25 Occ=2.000000D+00 E=-6.003210D-01 Symmetry=a MO Center= -5.0D-11, -5.0D-10, 2.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.139644 3 C s 229 0.139644 23 C s 87 0.130516 9 C s 163 0.130516 17 C s 59 -0.126646 7 C s 182 -0.126646 19 C s 109 -0.116795 11 C py 147 0.116795 15 C py 43 0.112970 5 C py 213 -0.112970 21 C py Vector 26 Occ=2.000000D+00 E=-5.670612D-01 Symmetry=b MO Center= 5.3D-10, 4.1D-10, -6.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.146416 7 C py 185 0.146416 19 C py 42 0.142408 5 C px 212 0.142408 21 C px 119 -0.122871 12 H s 157 0.122871 16 H s 89 -0.118691 9 C px 165 -0.118691 17 C px 108 -0.116783 11 C px 146 -0.116783 15 C px Vector 27 Occ=2.000000D+00 E=-5.306270D-01 Symmetry=a MO Center= -1.1D-11, -3.9D-10, -4.7D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 -0.161488 8 N py 199 0.161488 20 N py 62 0.148324 7 C py 185 -0.148324 19 C py 23 0.126953 3 C px 42 0.126705 5 C px 212 -0.126705 21 C px 231 -0.126953 23 C px 119 -0.125485 12 H s 157 -0.125485 16 H s Vector 28 Occ=2.000000D+00 E=-5.063431D-01 Symmetry=b MO Center= 1.8D-12, -2.8D-13, 2.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.184294 8 N s 197 0.184294 20 N s 10 0.178480 2 C py 133 0.178480 14 C py 1 0.171937 1 H s 124 -0.171937 13 H s 43 -0.145091 5 C py 213 -0.145091 21 C py 88 0.136590 9 C s 164 -0.136590 17 C s Vector 29 Occ=2.000000D+00 E=-4.846240D-01 Symmetry=a MO Center= -8.9D-11, -1.3D-10, -2.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.162986 1 H s 124 0.162986 13 H s 76 -0.156359 8 N py 199 0.156359 20 N py 43 -0.145971 5 C py 213 0.145971 21 C py 10 0.142632 2 C py 133 -0.142632 14 C py 88 0.136265 9 C s 164 0.136265 17 C s Vector 30 Occ=2.000000D+00 E=-4.732138D-01 Symmetry=b MO Center= -9.9D-11, 2.3D-10, 4.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.172275 9 C py 166 0.172275 17 C py 24 0.166987 3 C py 232 0.166987 23 C py 109 -0.147822 11 C py 147 -0.147822 15 C py 9 -0.146890 2 C px 132 -0.146890 14 C px 61 -0.133890 7 C px 184 -0.133890 19 C px Vector 31 Occ=2.000000D+00 E=-4.542174D-01 Symmetry=a MO Center= -7.8D-11, 1.4D-10, 5.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.176301 7 C s 183 0.176301 19 C s 108 0.174979 11 C px 146 -0.174979 15 C px 24 0.167703 3 C py 232 -0.167703 23 C py 42 0.165033 5 C px 212 -0.165033 21 C px 9 -0.140218 2 C px 132 0.140218 14 C px Vector 32 Occ=2.000000D+00 E=-4.441767D-01 Symmetry=b MO Center= 9.1D-12, 4.9D-10, 7.0D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -0.184423 7 C s 183 0.184423 19 C s 8 0.170528 2 C s 131 -0.170528 14 C s 23 0.162076 3 C px 231 0.162076 23 C px 34 -0.160036 4 H s 242 0.160036 24 H s 119 -0.159220 12 H s 157 0.159220 16 H s Vector 33 Occ=2.000000D+00 E=-4.311562D-01 Symmetry=a MO Center= -7.9D-11, 5.4D-10, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.172148 8 N pz 200 0.172148 20 N pz 62 -0.156219 7 C py 185 0.156219 19 C py 10 -0.145582 2 C py 133 0.145582 14 C py 23 0.142259 3 C px 231 -0.142259 23 C px 76 0.131229 8 N py 199 -0.131229 20 N py Vector 34 Occ=2.000000D+00 E=-4.308833D-01 Symmetry=a MO Center= -1.2D-11, 6.8D-12, -1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.282583 8 N pz 200 0.282583 20 N pz 80 0.167676 8 N pz 203 0.167676 20 N pz 63 0.157084 7 C pz 186 0.157084 19 C pz 62 0.095262 7 C py 185 -0.095262 19 C py 10 0.088627 2 C py 133 -0.088627 14 C py Vector 35 Occ=2.000000D+00 E=-4.286333D-01 Symmetry=b MO Center= 1.7D-10, -6.8D-10, 2.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.170625 3 C px 231 0.170625 23 C px 108 0.164932 11 C px 146 0.164932 15 C px 89 0.160242 9 C px 165 0.160242 17 C px 42 0.156591 5 C px 212 0.156591 21 C px 119 0.137942 12 H s 157 -0.137942 16 H s Vector 36 Occ=2.000000D+00 E=-4.263529D-01 Symmetry=a MO Center= -6.9D-10, -7.5D-10, 1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.158910 3 C px 231 -0.158910 23 C px 89 0.155289 9 C px 165 -0.155289 17 C px 43 0.146313 5 C py 213 -0.146313 21 C py 53 -0.141367 6 H s 223 -0.141367 22 H s 109 0.139637 11 C py 147 -0.139637 15 C py Vector 37 Occ=2.000000D+00 E=-3.979236D-01 Symmetry=b MO Center= 9.4D-11, -2.9D-10, -1.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.231039 8 N s 197 -0.231039 20 N s 75 0.189868 8 N px 198 0.189868 20 N px 90 0.180800 9 C py 166 0.180800 17 C py 109 -0.167965 11 C py 147 -0.167965 15 C py 73 0.145436 8 N s 196 -0.145436 20 N s Vector 38 Occ=2.000000D+00 E=-3.795035D-01 Symmetry=b MO Center= 1.0D-11, -2.5D-11, -1.1D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.191556 7 C pz 186 -0.191556 19 C pz 91 0.163445 9 C pz 167 -0.163445 17 C pz 44 0.159019 5 C pz 214 -0.159019 21 C pz 110 0.149768 11 C pz 148 -0.149768 15 C pz 25 0.147791 3 C pz 233 -0.147791 23 C pz Vector 39 Occ=2.000000D+00 E=-3.664169D-01 Symmetry=a MO Center= 1.1D-10, 6.1D-10, -4.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.183288 1 H s 124 0.183288 13 H s 90 0.175577 9 C py 166 -0.175577 17 C py 10 0.174636 2 C py 109 -0.174653 11 C py 133 -0.174636 14 C py 147 0.174653 15 C py 24 -0.138394 3 C py 232 0.138394 23 C py Vector 40 Occ=2.000000D+00 E=-3.632545D-01 Symmetry=b MO Center= -3.3D-11, 4.5D-12, 1.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.208733 5 C py 213 -0.208733 21 C py 24 0.206520 3 C py 232 0.206520 23 C py 10 -0.183855 2 C py 133 -0.183855 14 C py 1 -0.168928 1 H s 124 0.168928 13 H s 53 0.144244 6 H s 223 -0.144244 22 H s Vector 41 Occ=2.000000D+00 E=-3.532855D-01 Symmetry=a MO Center= -1.2D-12, 7.1D-11, -2.6D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.193864 8 N pz 200 -0.193864 20 N pz 11 0.191467 2 C pz 134 0.191467 14 C pz 110 0.175072 11 C pz 148 0.175072 15 C pz 25 0.171807 3 C pz 233 0.171807 23 C pz 80 -0.129124 8 N pz 203 -0.129124 20 N pz Vector 42 Occ=2.000000D+00 E=-3.475851D-01 Symmetry=a MO Center= 2.4D-10, 8.1D-09, -1.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.168774 7 C px 184 0.168774 19 C px 119 -0.159868 12 H s 157 -0.159868 16 H s 9 0.157780 2 C px 89 0.157029 9 C px 132 -0.157780 14 C px 165 -0.157029 17 C px 53 -0.153640 6 H s 223 -0.153640 22 H s Vector 43 Occ=2.000000D+00 E=-3.464725D-01 Symmetry=b MO Center= -1.0D-10, -8.3D-09, 1.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.205603 7 C px 184 0.205603 19 C px 42 -0.169869 5 C px 212 -0.169869 21 C px 9 -0.164769 2 C px 132 -0.164769 14 C px 89 -0.159667 9 C px 165 -0.159667 17 C px 108 0.156465 11 C px 146 0.156465 15 C px Vector 44 Occ=2.000000D+00 E=-2.789109D-01 Symmetry=b MO Center= -1.1D-11, 1.1D-10, -6.8D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.244567 7 C pz 186 0.244567 19 C pz 11 0.237194 2 C pz 134 -0.237194 14 C pz 66 -0.158297 7 C pz 189 0.158297 19 C pz 14 0.154581 2 C pz 137 -0.154581 14 C pz 25 0.148905 3 C pz 233 -0.148905 23 C pz Vector 45 Occ=2.000000D+00 E=-2.612657D-01 Symmetry=b MO Center= -5.2D-11, 4.2D-09, 1.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.221624 5 C pz 214 -0.221624 21 C pz 110 -0.220137 11 C pz 148 0.220137 15 C pz 25 0.203788 3 C pz 233 -0.203788 23 C pz 91 -0.201404 9 C pz 167 0.201404 17 C pz 113 -0.148853 11 C pz 151 0.148853 15 C pz Vector 46 Occ=2.000000D+00 E=-2.610536D-01 Symmetry=a MO Center= 3.5D-11, -4.2D-09, 1.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.216873 3 C pz 233 0.216873 23 C pz 91 -0.213793 9 C pz 167 -0.213793 17 C pz 44 0.210610 5 C pz 214 0.210610 21 C pz 110 -0.208480 11 C pz 148 -0.208480 15 C pz 28 0.147237 3 C pz 236 0.147237 23 C pz Vector 47 Occ=2.000000D+00 E=-2.328518D-01 Symmetry=a MO Center= 6.0D-12, -1.1D-10, -3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.231078 2 C pz 134 0.231078 14 C pz 63 -0.222531 7 C pz 186 -0.222531 19 C pz 77 0.179096 8 N pz 200 0.179096 20 N pz 14 0.168588 2 C pz 137 0.168588 14 C pz 44 -0.159227 5 C pz 214 -0.159227 21 C pz Vector 48 Occ=2.000000D+00 E=-2.301073D-01 Symmetry=a MO Center= -3.2D-11, -5.9D-11, 3.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.394563 8 N px 198 -0.394563 20 N px 60 -0.298672 7 C s 183 -0.298672 19 C s 78 0.275087 8 N px 201 -0.275087 20 N px 45 0.244349 5 C px 215 -0.244349 21 C px 41 0.222179 5 C s 211 0.222179 21 C s Vector 49 Occ=0.000000D+00 E=-8.606704D-02 Symmetry=b MO Center= 3.0D-12, 9.6D-13, -2.1D-04, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.331792 8 N pz 200 -0.331792 20 N pz 80 0.303639 8 N pz 203 -0.303639 20 N pz 14 0.201836 2 C pz 137 -0.201836 14 C pz 47 -0.195360 5 C pz 217 0.195360 21 C pz 11 0.192260 2 C pz 134 -0.192260 14 C pz Vector 50 Occ=0.000000D+00 E=-1.319294D-02 Symmetry=b MO Center= -3.7D-13, 3.2D-12, 1.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.329487 9 C pz 170 -0.329487 17 C pz 28 0.324736 3 C pz 236 -0.324736 23 C pz 113 -0.260321 11 C pz 151 0.260321 15 C pz 47 -0.254798 5 C pz 217 0.254798 21 C pz 25 0.248079 3 C pz 233 -0.248079 23 C pz Vector 51 Occ=0.000000D+00 E=-1.215111D-02 Symmetry=a MO Center= -3.6D-11, -5.8D-11, 9.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.315343 11 C pz 151 0.315343 15 C pz 47 0.312835 5 C pz 217 0.312835 21 C pz 28 -0.278276 3 C pz 94 -0.279303 9 C pz 170 -0.279303 17 C pz 236 -0.278276 23 C pz 44 0.239344 5 C pz 110 0.238940 11 C pz Vector 52 Occ=0.000000D+00 E= 9.370066D-04 Symmetry=a MO Center= 8.0D-12, -3.1D-11, 1.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.357424 2 C pz 137 0.357424 14 C pz 66 0.331847 7 C pz 189 0.331847 19 C pz 63 0.289188 7 C pz 186 0.289188 19 C pz 11 0.260133 2 C pz 134 0.260133 14 C pz 28 -0.225287 3 C pz 236 -0.225287 23 C pz Vector 53 Occ=0.000000D+00 E= 3.921585D-02 Symmetry=b MO Center= 1.9D-11, 1.0D-10, -6.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.349540 2 C pz 80 -0.347888 8 N pz 137 -0.349540 14 C pz 203 0.347888 20 N pz 77 -0.302910 8 N pz 200 0.302910 20 N pz 113 -0.285498 11 C pz 151 0.285498 15 C pz 66 0.245652 7 C pz 189 -0.245652 19 C pz Vector 54 Occ=0.000000D+00 E= 6.162317D-02 Symmetry=a MO Center= 1.1D-11, -8.5D-12, -3.5D-04, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.670284 1 H s 125 0.670284 13 H s 120 0.598246 12 H s 158 0.598246 16 H s 22 -0.578853 3 C s 230 -0.578853 23 C s 107 -0.570953 11 C s 145 -0.570953 15 C s 35 0.549703 4 H s 243 0.549703 24 H s Vector 55 Occ=0.000000D+00 E= 6.225004D-02 Symmetry=b MO Center= -3.0D-09, -4.2D-10, -1.0D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.702536 1 H s 125 -0.702536 13 H s 120 0.662424 12 H s 158 -0.662424 16 H s 35 0.626949 4 H s 243 -0.626949 24 H s 8 -0.547232 2 C s 131 0.547232 14 C s 107 -0.528760 11 C s 145 0.528760 15 C s Vector 56 Occ=0.000000D+00 E= 8.961901D-02 Symmetry=b MO Center= 4.8D-09, 9.2D-09, 2.4D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.858704 10 H s 177 -0.858704 18 H s 54 -0.748045 6 H s 224 0.748045 22 H s 35 -0.689981 4 H s 243 0.689981 24 H s 120 0.576383 12 H s 158 -0.576383 16 H s 41 0.524041 5 C s 211 -0.524041 21 C s Vector 57 Occ=0.000000D+00 E= 1.013663D-01 Symmetry=a MO Center= 1.6D-09, -2.4D-08, -4.2D-04, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.003835 4 H s 243 1.003835 24 H s 101 -0.830874 10 H s 177 -0.830874 18 H s 107 0.739843 11 C s 145 0.739843 15 C s 120 -0.673078 12 H s 158 -0.673078 16 H s 26 0.581822 3 C px 234 -0.581822 23 C px Vector 58 Occ=0.000000D+00 E= 1.066138D-01 Symmetry=a MO Center= -7.3D-09, 7.9D-09, 8.2D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.944984 6 H s 224 0.944984 22 H s 8 0.885330 2 C s 131 0.885330 14 C s 2 -0.719515 1 H s 125 -0.719515 13 H s 120 -0.712316 12 H s 158 -0.712316 16 H s 101 0.706999 10 H s 177 0.706999 18 H s Vector 59 Occ=0.000000D+00 E= 1.208007D-01 Symmetry=b MO Center= 4.3D-09, -3.2D-09, 7.1D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.246947 1 H s 125 -1.246947 13 H s 8 -0.809163 2 C s 131 0.809163 14 C s 13 -0.677568 2 C py 136 -0.677568 14 C py 41 0.665650 5 C s 211 -0.665650 21 C s 101 -0.582030 10 H s 177 0.582030 18 H s Vector 60 Occ=0.000000D+00 E= 1.274210D-01 Symmetry=b MO Center= -4.7D-09, 7.6D-09, -2.0D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.049142 12 H s 158 -1.049142 16 H s 101 -0.874932 10 H s 177 0.874932 18 H s 35 -0.786816 4 H s 243 0.786816 24 H s 107 -0.692329 11 C s 145 0.692329 15 C s 92 0.669137 9 C px 168 0.669137 17 C px Vector 61 Occ=0.000000D+00 E= 1.371687D-01 Symmetry=a MO Center= 5.6D-09, -1.8D-09, -2.8D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.219263 1 H s 125 1.219263 13 H s 120 -1.061870 12 H s 158 -1.061870 16 H s 13 -0.991335 2 C py 136 0.991335 14 C py 35 -0.941547 4 H s 243 -0.941547 24 H s 60 -0.861504 7 C s 183 -0.861504 19 C s Vector 62 Occ=0.000000D+00 E= 1.511491D-01 Symmetry=a MO Center= -1.2D-10, 1.2D-10, -1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.429817 7 C pz 189 0.429817 19 C pz 47 -0.418358 5 C pz 94 -0.416282 9 C pz 170 -0.416282 17 C pz 217 -0.418358 21 C pz 28 0.395204 3 C pz 113 0.395865 11 C pz 151 0.395865 15 C pz 236 0.395204 23 C pz Vector 63 Occ=0.000000D+00 E= 1.556627D-01 Symmetry=b MO Center= -1.8D-09, 6.3D-09, 2.2D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.036597 4 H s 243 -1.036597 24 H s 54 -1.029823 6 H s 224 1.029823 22 H s 120 0.870235 12 H s 158 -0.870235 16 H s 26 0.797048 3 C px 234 0.797048 23 C px 101 -0.762753 10 H s 177 0.762753 18 H s Vector 64 Occ=0.000000D+00 E= 1.622476D-01 Symmetry=a MO Center= -1.2D-10, -1.0D-09, 1.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.162846 6 H s 224 1.162846 22 H s 101 -0.875578 10 H s 177 -0.875578 18 H s 88 0.788524 9 C s 164 0.788524 17 C s 41 -0.746030 5 C s 211 -0.746030 21 C s 107 -0.567470 11 C s 145 -0.567470 15 C s Vector 65 Occ=0.000000D+00 E= 1.631631D-01 Symmetry=b MO Center= -2.5D-10, -7.6D-10, 3.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.478378 7 C pz 189 -0.478378 19 C pz 47 -0.417341 5 C pz 217 0.417341 21 C pz 94 -0.413239 9 C pz 170 0.413239 17 C pz 28 0.371281 3 C pz 236 -0.371281 23 C pz 113 0.359742 11 C pz 151 -0.359742 15 C pz Vector 66 Occ=0.000000D+00 E= 2.228899D-01 Symmetry=b MO Center= 4.5D-10, -3.2D-10, -8.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.258402 7 C s 183 -1.258402 19 C s 8 1.232619 2 C s 131 -1.232619 14 C s 88 -0.676317 9 C s 164 0.676317 17 C s 13 -0.660264 2 C py 136 -0.660264 14 C py 74 -0.632994 8 N s 197 0.632994 20 N s Vector 67 Occ=0.000000D+00 E= 2.310900D-01 Symmetry=a MO Center= 3.8D-11, 3.6D-11, 1.3D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.335128 7 C py 188 -1.335128 19 C py 74 1.034798 8 N s 197 1.034798 20 N s 92 0.691017 9 C px 168 -0.691017 17 C px 27 0.616719 3 C py 235 -0.616719 23 C py 8 -0.595950 2 C s 131 -0.595950 14 C s Vector 68 Occ=0.000000D+00 E= 2.622160D-01 Symmetry=a MO Center= -9.1D-09, 1.7D-08, -6.1D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.736186 2 C s 131 1.736186 14 C s 60 1.655425 7 C s 183 1.655425 19 C s 88 -1.072177 9 C s 164 -1.072177 17 C s 41 -1.015214 5 C s 211 -1.015214 21 C s 13 -0.996250 2 C py 136 0.996250 14 C py Vector 69 Occ=0.000000D+00 E= 2.635966D-01 Symmetry=b MO Center= 3.1D-09, -2.3D-08, 6.1D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.355576 7 C s 183 -1.355577 19 C s 45 -0.956792 5 C px 215 -0.956792 21 C px 107 -0.793840 11 C s 145 0.793840 15 C s 22 -0.766313 3 C s 230 0.766313 23 C s 112 0.756649 11 C py 150 0.756649 15 C py Vector 70 Occ=0.000000D+00 E= 2.767238D-01 Symmetry=a MO Center= 3.5D-09, -1.3D-07, -3.1D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.815850 11 C s 145 -1.815850 15 C s 22 1.790643 3 C s 230 1.790643 23 C s 93 1.289584 9 C py 169 -1.289584 17 C py 12 1.215923 2 C px 135 -1.215923 14 C px 46 -0.912957 5 C py 216 0.912957 21 C py Vector 71 Occ=0.000000D+00 E= 2.773415D-01 Symmetry=b MO Center= 1.1D-09, 1.4D-07, -7.0D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.853765 11 C s 145 1.853765 15 C s 22 1.748521 3 C s 230 -1.748521 23 C s 12 1.342774 2 C px 135 1.342774 14 C px 46 -1.076784 5 C py 216 -1.076783 21 C py 93 1.066503 9 C py 169 1.066503 17 C py Vector 72 Occ=0.000000D+00 E= 3.010976D-01 Symmetry=b MO Center= 4.8D-09, 1.9D-08, -7.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.174054 9 C s 164 -2.174054 17 C s 65 -1.360409 7 C py 188 -1.360409 19 C py 92 -1.227900 9 C px 168 -1.227900 17 C px 41 -1.180946 5 C s 211 1.180946 21 C s 64 -1.064423 7 C px 187 -1.064423 19 C px Vector 73 Occ=0.000000D+00 E= 3.098118D-01 Symmetry=b MO Center= -1.3D-09, 2.3D-09, 8.9D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.638871 2 C s 131 -1.638871 14 C s 41 -1.623465 5 C s 211 1.623465 21 C s 27 -1.205435 3 C py 235 -1.205435 23 C py 93 -1.191306 9 C py 169 -1.191306 17 C py 60 -1.002315 7 C s 183 1.002315 19 C s Vector 74 Occ=0.000000D+00 E= 3.153676D-01 Symmetry=a MO Center= -1.0D-09, -1.6D-08, -2.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.862013 9 C s 164 1.862013 17 C s 41 -1.586697 5 C s 211 -1.586697 21 C s 64 -1.306634 7 C px 112 1.301489 11 C py 150 -1.301489 15 C py 187 1.306634 19 C px 45 -1.062068 5 C px 215 1.062068 21 C px Vector 75 Occ=0.000000D+00 E= 3.235146D-01 Symmetry=a MO Center= -2.1D-09, -9.7D-09, 6.4D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.325558 5 C s 211 2.325558 21 C s 22 -1.607083 3 C s 230 -1.607083 23 C s 93 1.532370 9 C py 169 -1.532370 17 C py 60 1.474236 7 C s 183 1.474236 19 C s 64 1.385309 7 C px 187 -1.385309 19 C px Vector 76 Occ=0.000000D+00 E= 3.786920D-01 Symmetry=b MO Center= -5.7D-10, 8.2D-09, 1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.783712 7 C px 187 1.783712 19 C px 74 1.297478 8 N s 197 -1.297478 20 N s 88 -1.234601 9 C s 164 1.234601 17 C s 45 1.210945 5 C px 215 1.210945 21 C px 46 -1.174298 5 C py 216 -1.174298 21 C py Vector 77 Occ=0.000000D+00 E= 4.063277D-01 Symmetry=a MO Center= 1.5D-09, -1.0D-08, 4.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.963054 7 C s 183 1.963054 19 C s 88 -1.721204 9 C s 164 -1.721204 17 C s 8 -1.617469 2 C s 107 1.614433 11 C s 131 -1.617469 14 C s 145 1.614433 15 C s 46 -1.480184 5 C py 216 1.480184 21 C py Vector 78 Occ=0.000000D+00 E= 4.243336D-01 Symmetry=b MO Center= -1.9D-10, 2.4D-09, -1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.305416 5 C s 65 -2.302345 7 C py 188 -2.302345 19 C py 211 -2.305416 21 C s 8 2.211513 2 C s 131 -2.211513 14 C s 22 -1.992975 3 C s 230 1.992975 23 C s 107 -1.960145 11 C s 145 1.960145 15 C s Vector 79 Occ=0.000000D+00 E= 4.313256D-01 Symmetry=a MO Center= 1.0D-09, -5.2D-10, -7.8D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.823455 5 C s 211 2.823455 21 C s 22 -2.546788 3 C s 230 -2.546788 23 C s 107 -2.473013 11 C s 145 -2.473013 15 C s 8 2.319992 2 C s 131 2.319992 14 C s 88 2.221313 9 C s 164 2.221313 17 C s Vector 80 Occ=0.000000D+00 E= 4.580527D-01 Symmetry=a MO Center= 2.3D-11, -6.9D-10, 7.2D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.294396 2 C pz 134 0.294396 14 C pz 44 0.288592 5 C pz 214 0.288592 21 C pz 91 0.284122 9 C pz 167 0.284122 17 C pz 110 0.282283 11 C pz 148 0.282283 15 C pz 25 0.279709 3 C pz 233 0.279709 23 C pz Vector 81 Occ=0.000000D+00 E= 4.598921D-01 Symmetry=b MO Center= -4.6D-12, 5.2D-10, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.306528 2 C pz 134 -0.306528 14 C pz 110 0.295910 11 C pz 148 -0.295910 15 C pz 25 0.294113 3 C pz 233 -0.294113 23 C pz 44 0.281581 5 C pz 214 -0.281581 21 C pz 91 0.269739 9 C pz 167 -0.269739 17 C pz Vector 82 Occ=0.000000D+00 E= 4.618981D-01 Symmetry=b MO Center= 3.7D-09, -2.2D-08, 1.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.114790 5 C s 211 -2.114790 21 C s 65 -1.721291 7 C py 188 -1.721291 19 C py 46 1.629339 5 C py 216 1.629339 21 C py 22 -1.523935 3 C s 230 1.523935 23 C s 92 -1.500000 9 C px 168 -1.500000 17 C px Vector 83 Occ=0.000000D+00 E= 4.722753D-01 Symmetry=a MO Center= -1.0D-09, 2.9D-08, -3.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.892360 3 C py 235 -0.892360 23 C py 46 0.819318 5 C py 216 -0.819318 21 C py 41 0.780530 5 C s 211 0.780530 21 C s 12 0.675842 2 C px 135 -0.675842 14 C px 65 -0.650721 7 C py 188 0.650721 19 C py Vector 84 Occ=0.000000D+00 E= 4.783913D-01 Symmetry=b MO Center= -1.5D-09, -8.2D-10, -3.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.120362 11 C py 150 2.120362 15 C py 93 1.840701 9 C py 169 1.840701 17 C py 12 -1.569741 2 C px 135 -1.569741 14 C px 64 1.440951 7 C px 187 1.440951 19 C px 45 1.425836 5 C px 215 1.425836 21 C px Vector 85 Occ=0.000000D+00 E= 4.925422D-01 Symmetry=b MO Center= -2.3D-09, 7.7D-09, 1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.398022 7 C px 187 1.398022 19 C px 93 1.342728 9 C py 169 1.342728 17 C py 45 1.163431 5 C px 215 1.163431 21 C px 27 -1.129140 3 C py 235 -1.129140 23 C py 112 0.984230 11 C py 150 0.984230 15 C py Vector 86 Occ=0.000000D+00 E= 5.013722D-01 Symmetry=b MO Center= -5.2D-10, -3.5D-10, 1.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.601836 7 C px 187 -0.601836 19 C px 46 0.571081 5 C py 216 0.571081 21 C py 60 0.528171 7 C s 183 -0.528171 19 C s 26 0.448502 3 C px 234 0.448502 23 C px 13 0.423538 2 C py 136 0.423538 14 C py Vector 87 Occ=0.000000D+00 E= 5.021918D-01 Symmetry=a MO Center= 6.6D-10, -3.2D-09, -1.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.767389 7 C s 64 0.768370 7 C px 183 0.767389 19 C s 187 -0.768370 19 C px 93 0.700583 9 C py 169 -0.700583 17 C py 27 -0.649072 3 C py 235 0.649072 23 C py 2 -0.554788 1 H s 125 -0.554788 13 H s Vector 88 Occ=0.000000D+00 E= 5.047197D-01 Symmetry=a MO Center= -4.3D-09, -2.6D-08, -4.0D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.945790 7 C px 187 0.945790 19 C px 46 0.888312 5 C py 216 -0.888312 21 C py 111 0.852197 11 C px 149 -0.852197 15 C px 93 -0.705540 9 C py 169 0.705540 17 C py 27 0.602810 3 C py 235 -0.602810 23 C py Vector 89 Occ=0.000000D+00 E= 5.099262D-01 Symmetry=a MO Center= -6.3D-11, 2.9D-08, 3.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.717732 3 C px 234 -0.717732 23 C px 107 0.594451 11 C s 145 0.594451 15 C s 112 -0.557126 11 C py 150 0.557126 15 C py 60 0.533093 7 C s 183 0.533093 19 C s 93 -0.512067 9 C py 169 0.512067 17 C py Vector 90 Occ=0.000000D+00 E= 5.111044D-01 Symmetry=b MO Center= -4.3D-11, -1.3D-09, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.376616 5 C pz 217 0.376616 21 C pz 44 0.356672 5 C pz 94 0.358449 9 C pz 170 -0.358449 17 C pz 214 -0.356672 21 C pz 113 0.344318 11 C pz 151 -0.344318 15 C pz 110 -0.330274 11 C pz 148 0.330274 15 C pz Vector 91 Occ=0.000000D+00 E= 5.113966D-01 Symmetry=b MO Center= 3.2D-09, 2.8D-08, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.446610 3 C py 235 1.446610 23 C py 111 1.299030 11 C px 149 1.299030 15 C px 46 1.289741 5 C py 216 1.289741 21 C py 12 1.170816 2 C px 135 1.170816 14 C px 107 -1.107472 11 C s 145 1.107472 15 C s Vector 92 Occ=0.000000D+00 E= 5.122270D-01 Symmetry=b MO Center= -2.8D-10, -3.4D-08, -3.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.673437 3 C px 93 -0.673098 9 C py 169 -0.673098 17 C py 234 0.673437 23 C px 22 0.625951 3 C s 230 -0.625951 23 C s 12 0.588531 2 C px 135 0.588531 14 C px 112 -0.468509 11 C py 150 -0.468509 15 C py Vector 93 Occ=0.000000D+00 E= 5.135719D-01 Symmetry=a MO Center= 5.8D-11, -9.7D-10, 5.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.408906 11 C pz 151 0.408906 15 C pz 47 -0.403714 5 C pz 217 -0.403714 21 C pz 44 0.377403 5 C pz 110 -0.377294 11 C pz 148 -0.377294 15 C pz 214 0.377403 21 C pz 28 -0.288732 3 C pz 236 -0.288732 23 C pz Vector 94 Occ=0.000000D+00 E= 5.173170D-01 Symmetry=a MO Center= 1.6D-11, 1.0D-09, -1.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -0.412341 2 C pz 137 -0.412341 14 C pz 11 0.375158 2 C pz 134 0.375158 14 C pz 94 0.371045 9 C pz 170 0.371045 17 C pz 91 -0.321271 9 C pz 167 -0.321271 17 C pz 28 -0.311280 3 C pz 236 -0.311280 23 C pz Vector 95 Occ=0.000000D+00 E= 5.238154D-01 Symmetry=a MO Center= 2.0D-09, 9.1D-10, 9.7D-04, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.521114 9 C py 169 -1.521114 17 C py 112 1.474617 11 C py 150 -1.474617 15 C py 27 -1.314747 3 C py 235 1.314747 23 C py 12 -1.129631 2 C px 135 1.129631 14 C px 45 1.070183 5 C px 215 -1.070183 21 C px Vector 96 Occ=0.000000D+00 E= 5.246951D-01 Symmetry=b MO Center= -4.3D-12, -9.9D-10, -2.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.475296 2 C pz 137 -0.475296 14 C pz 11 -0.405713 2 C pz 134 0.405713 14 C pz 94 -0.353368 9 C pz 170 0.353368 17 C pz 91 0.304373 9 C pz 167 -0.304373 17 C pz 47 -0.302377 5 C pz 217 0.302377 21 C pz Vector 97 Occ=0.000000D+00 E= 5.508988D-01 Symmetry=b MO Center= -7.6D-10, -7.6D-09, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.117770 7 C py 188 1.117770 19 C py 13 -0.734622 2 C py 136 -0.734622 14 C py 22 -0.708340 3 C s 230 0.708340 23 C s 8 0.665667 2 C s 131 -0.665667 14 C s 112 0.652875 11 C py 150 0.652875 15 C py Vector 98 Occ=0.000000D+00 E= 5.681211D-01 Symmetry=a MO Center= 2.8D-09, 1.8D-09, -8.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.318228 7 C px 187 2.318228 19 C px 12 2.275975 2 C px 135 -2.275975 14 C px 27 1.911362 3 C py 235 -1.911362 23 C py 111 1.567412 11 C px 149 -1.567412 15 C px 93 -1.546434 9 C py 169 1.546434 17 C py Vector 99 Occ=0.000000D+00 E= 5.778703D-01 Symmetry=b MO Center= 8.2D-12, 3.8D-11, -1.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.691085 3 C pz 94 0.689754 9 C pz 170 -0.689754 17 C pz 236 -0.691085 23 C pz 113 -0.607215 11 C pz 151 0.607215 15 C pz 47 -0.486482 5 C pz 217 0.486482 21 C pz 25 -0.394483 3 C pz 233 0.394483 23 C pz Vector 100 Occ=0.000000D+00 E= 5.797761D-01 Symmetry=a MO Center= -1.8D-09, -3.2D-09, 4.1D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.335671 7 C py 188 -1.335671 19 C py 112 1.135598 11 C py 150 -1.135598 15 C py 12 -1.068081 2 C px 135 1.068081 14 C px 74 0.764806 8 N s 197 0.764806 20 N s 41 -0.725252 5 C s 211 -0.725252 21 C s Vector 101 Occ=0.000000D+00 E= 5.863292D-01 Symmetry=a MO Center= -4.7D-11, -1.3D-10, -5.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.771090 3 C pz 236 0.771090 23 C pz 94 0.727853 9 C pz 170 0.727853 17 C pz 47 -0.423892 5 C pz 217 -0.423892 21 C pz 25 -0.419106 3 C pz 233 -0.419106 23 C pz 91 -0.393978 9 C pz 167 -0.393978 17 C pz Vector 102 Occ=0.000000D+00 E= 5.942313D-01 Symmetry=a MO Center= -6.3D-11, -6.7D-10, -1.5D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -0.750010 11 C pz 151 -0.750010 15 C pz 14 0.735475 2 C pz 137 0.735475 14 C pz 66 0.601163 7 C pz 189 0.601163 19 C pz 47 -0.534051 5 C pz 217 -0.534051 21 C pz 110 0.389705 11 C pz 148 0.389705 15 C pz Vector 103 Occ=0.000000D+00 E= 5.996333D-01 Symmetry=b MO Center= -9.5D-10, 1.8D-09, -6.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.919065 2 C px 135 1.919065 14 C px 27 1.632584 3 C py 235 1.632584 23 C py 64 -1.507751 7 C px 187 -1.507751 19 C px 112 -1.457183 11 C py 150 -1.457183 15 C py 93 -1.205911 9 C py 169 -1.205911 17 C py Vector 104 Occ=0.000000D+00 E= 6.029397D-01 Symmetry=b MO Center= 4.7D-11, 4.8D-10, -3.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.858480 2 C pz 137 -0.858480 14 C pz 113 -0.685901 11 C pz 151 0.685901 15 C pz 66 0.665778 7 C pz 189 -0.665778 19 C pz 28 -0.497884 3 C pz 236 0.497884 23 C pz 11 -0.410197 2 C pz 134 0.410197 14 C pz Vector 105 Occ=0.000000D+00 E= 6.376442D-01 Symmetry=a MO Center= 1.4D-11, 9.2D-11, 3.1D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.531365 3 C px 234 -1.531365 23 C px 13 1.425443 2 C py 136 -1.425443 14 C py 93 1.166029 9 C py 169 -1.166029 17 C py 8 -1.113730 2 C s 131 -1.113730 14 C s 2 -1.060979 1 H s 125 -1.060979 13 H s Vector 106 Occ=0.000000D+00 E= 6.376725D-01 Symmetry=b MO Center= 1.7D-10, 5.5D-10, 6.3D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.534617 3 C px 234 1.534617 23 C px 12 1.362764 2 C px 135 1.362764 14 C px 22 1.296428 3 C s 230 -1.296428 23 C s 111 1.266892 11 C px 149 1.266892 15 C px 35 1.172172 4 H s 243 -1.172172 24 H s Vector 107 Occ=0.000000D+00 E= 6.409028D-01 Symmetry=a MO Center= -5.4D-10, -1.9D-10, 1.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.503493 11 C px 149 -1.503493 15 C px 46 -1.298230 5 C py 216 1.298230 21 C py 107 -1.134717 11 C s 145 -1.134717 15 C s 120 -1.015722 12 H s 158 -1.015722 16 H s 27 -0.894012 3 C py 235 0.894012 23 C py Vector 108 Occ=0.000000D+00 E= 6.491542D-01 Symmetry=b MO Center= 2.1D-10, 8.1D-10, 1.2D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.820110 2 C py 136 1.820110 14 C py 8 -1.527678 2 C s 131 1.527678 14 C s 2 -1.404287 1 H s 125 1.404287 13 H s 27 1.238382 3 C py 235 1.238382 23 C py 46 1.159520 5 C py 216 1.159520 21 C py Vector 109 Occ=0.000000D+00 E= 6.700089D-01 Symmetry=a MO Center= 5.9D-12, 1.9D-12, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.058771 7 C pz 189 1.058771 19 C pz 47 -0.946155 5 C pz 217 -0.946155 21 C pz 94 -0.881386 9 C pz 170 -0.881386 17 C pz 28 0.833054 3 C pz 236 0.833054 23 C pz 14 -0.803920 2 C pz 137 -0.803920 14 C pz Vector 110 Occ=0.000000D+00 E= 6.715854D-01 Symmetry=a MO Center= 1.8D-09, 1.3D-08, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.294270 3 C s 230 2.294269 23 C s 107 2.161973 11 C s 145 2.161973 15 C s 93 -1.900918 9 C py 169 1.900918 17 C py 41 -1.878691 5 C s 211 -1.878691 21 C s 46 -1.866726 5 C py 65 1.869593 7 C py Vector 111 Occ=0.000000D+00 E= 6.820015D-01 Symmetry=b MO Center= -2.5D-12, 3.1D-10, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.206487 7 C pz 189 -1.206487 19 C pz 47 -0.997772 5 C pz 217 0.997772 21 C pz 94 -0.885942 9 C pz 170 0.885942 17 C pz 28 0.784348 3 C pz 236 -0.784348 23 C pz 14 -0.721538 2 C pz 137 0.721538 14 C pz Vector 112 Occ=0.000000D+00 E= 6.870827D-01 Symmetry=b MO Center= -1.6D-09, -8.7D-09, -1.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.739184 7 C px 187 2.739184 19 C px 45 1.781874 5 C px 215 1.781874 21 C px 41 1.357291 5 C s 211 -1.357291 21 C s 92 1.138385 9 C px 168 1.138385 17 C px 88 -1.082187 9 C s 164 1.082187 17 C s Vector 113 Occ=0.000000D+00 E= 6.922628D-01 Symmetry=a MO Center= -1.3D-10, 4.6D-09, 9.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.494392 5 C px 215 -1.494392 21 C px 64 1.364466 7 C px 187 -1.364466 19 C px 41 1.310844 5 C s 211 1.310844 21 C s 54 1.292094 6 H s 224 1.292094 22 H s 27 0.988622 3 C py 235 -0.988622 23 C py Vector 114 Occ=0.000000D+00 E= 7.027222D-01 Symmetry=b MO Center= 5.4D-10, -1.1D-08, 7.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -1.898481 9 C s 164 1.898481 17 C s 107 1.857134 11 C s 145 -1.857134 15 C s 22 1.782620 3 C s 46 -1.789542 5 C py 216 -1.789543 21 C py 230 -1.782620 23 C s 65 1.735042 7 C py 188 1.735042 19 C py Vector 115 Occ=0.000000D+00 E= 7.395951D-01 Symmetry=a MO Center= -1.3D-09, -8.0D-09, -3.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.727691 7 C s 183 2.727691 19 C s 92 1.639101 9 C px 168 -1.639101 17 C px 64 1.168706 7 C px 187 -1.168706 19 C px 41 1.087893 5 C s 211 1.087893 21 C s 101 -0.985087 10 H s 177 -0.985087 18 H s Vector 116 Occ=0.000000D+00 E= 7.729307D-01 Symmetry=a MO Center= 7.0D-13, -9.2D-11, 1.5D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.533407 8 N pz 203 0.533407 20 N pz 77 -0.482294 8 N pz 200 -0.482294 20 N pz 66 -0.400554 7 C pz 189 -0.400554 19 C pz 63 0.163358 7 C pz 186 0.163358 19 C pz 16 0.134918 2 C d -1 98 -0.135455 9 C d 1 Vector 117 Occ=0.000000D+00 E= 7.785123D-01 Symmetry=b MO Center= 1.1D-09, 7.8D-09, 5.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.654981 7 C s 183 -1.654981 19 C s 64 -1.577210 7 C px 187 -1.577210 19 C px 45 -1.434825 5 C px 215 -1.434825 21 C px 74 -1.093278 8 N s 197 1.093278 20 N s 101 -0.959335 10 H s 177 0.959335 18 H s Vector 118 Occ=0.000000D+00 E= 7.936499D-01 Symmetry=a MO Center= -1.3D-08, 3.2D-08, 8.5D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.859629 3 C s 230 1.859629 23 C s 107 1.561840 11 C s 145 1.561840 15 C s 46 -1.363545 5 C py 216 1.363545 21 C py 8 1.152277 2 C s 131 1.152277 14 C s 93 -0.937510 9 C py 169 0.937510 17 C py Vector 119 Occ=0.000000D+00 E= 7.997866D-01 Symmetry=b MO Center= 1.1D-08, -3.8D-08, 7.8D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.931908 7 C px 187 2.931908 19 C px 46 -2.616876 5 C py 216 -2.616876 21 C py 27 -2.260984 3 C py 235 -2.260984 23 C py 12 -2.139103 2 C px 135 -2.139103 14 C px 26 -1.414190 3 C px 234 -1.414190 23 C px Vector 120 Occ=0.000000D+00 E= 8.219827D-01 Symmetry=b MO Center= -1.5D-11, 2.2D-10, 3.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.625998 8 N pz 203 -0.625998 20 N pz 77 -0.419120 8 N pz 200 0.419120 20 N pz 94 -0.234122 9 C pz 170 0.234122 17 C pz 16 0.174064 2 C d -1 139 0.174064 14 C d -1 32 0.162494 3 C d 1 240 0.162494 23 C d 1 Vector 121 Occ=0.000000D+00 E= 8.458602D-01 Symmetry=b MO Center= 1.5D-08, 5.2D-08, -7.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.470895 9 C py 169 3.470895 17 C py 60 2.750537 7 C s 183 -2.750537 19 C s 112 2.196801 11 C py 150 2.196800 15 C py 65 -2.139217 7 C py 188 -2.139217 19 C py 64 1.959780 7 C px 187 1.959780 19 C px Vector 122 Occ=0.000000D+00 E= 8.606034D-01 Symmetry=b MO Center= 2.9D-10, 1.1D-09, -5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.763196 8 N pz 203 -0.763196 20 N pz 66 -0.375676 7 C pz 189 0.375676 19 C pz 47 0.327307 5 C pz 217 -0.327307 21 C pz 77 -0.320900 8 N pz 200 0.320900 20 N pz 68 0.183340 7 C d -1 191 0.183340 19 C d -1 Vector 123 Occ=0.000000D+00 E= 8.613277D-01 Symmetry=a MO Center= -1.7D-08, -5.0D-08, 1.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.137646 2 C px 135 -4.137646 14 C px 64 -3.972450 7 C px 187 3.972450 19 C px 27 3.593975 3 C py 235 -3.593975 23 C py 93 -3.334957 9 C py 169 3.334957 17 C py 112 -2.992901 11 C py 150 2.992901 15 C py Vector 124 Occ=0.000000D+00 E= 8.737684D-01 Symmetry=a MO Center= -1.1D-09, -1.3D-08, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.938524 2 C s 131 1.938524 14 C s 65 -1.570448 7 C py 188 1.570448 19 C py 12 1.556573 2 C px 135 -1.556573 14 C px 112 -1.538183 11 C py 150 1.538183 15 C py 46 1.376170 5 C py 216 -1.376170 21 C py Vector 125 Occ=0.000000D+00 E= 8.936757D-01 Symmetry=b MO Center= 8.4D-10, 5.1D-08, 4.7D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -2.851328 11 C s 145 2.851328 15 C s 22 2.711736 3 C s 230 -2.711736 23 C s 12 2.657216 2 C px 135 2.657216 14 C px 41 2.239484 5 C s 211 -2.239484 21 C s 64 1.912796 7 C px 187 1.912796 19 C px Vector 126 Occ=0.000000D+00 E= 9.018352D-01 Symmetry=a MO Center= 3.3D-09, -3.9D-08, 2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.475674 7 C px 187 -3.475674 19 C px 107 -2.656845 11 C s 145 -2.656845 15 C s 93 2.566927 9 C py 169 -2.566927 17 C py 22 2.015508 3 C s 230 2.015508 23 C s 41 1.834183 5 C s 211 1.834183 21 C s Vector 127 Occ=0.000000D+00 E= 9.021080D-01 Symmetry=a MO Center= -2.5D-10, 2.5D-09, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.958367 7 C px 187 -0.958367 19 C px 107 -0.735709 11 C s 145 -0.735709 15 C s 93 0.700974 9 C py 169 -0.700974 17 C py 22 0.561166 3 C s 230 0.561166 23 C s 41 0.503011 5 C s 211 0.503011 21 C s Vector 128 Occ=0.000000D+00 E= 9.264158D-01 Symmetry=a MO Center= -4.3D-12, -9.0D-11, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.600369 7 C pz 189 0.600369 19 C pz 80 -0.487825 8 N pz 203 -0.487825 20 N pz 77 0.328846 8 N pz 200 0.328846 20 N pz 117 -0.202340 11 C d 1 155 0.202340 15 C d 1 30 0.193063 3 C d -1 238 -0.193063 23 C d -1 Vector 129 Occ=0.000000D+00 E= 9.275421D-01 Symmetry=b MO Center= 6.5D-10, 3.3D-09, 2.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.509986 3 C py 235 2.509986 23 C py 45 -2.236649 5 C px 215 -2.236649 21 C px 64 -2.096276 7 C px 187 -2.096276 19 C px 12 1.768068 2 C px 135 1.768068 14 C px 8 -1.707750 2 C s 131 1.707750 14 C s Vector 130 Occ=0.000000D+00 E= 9.340351D-01 Symmetry=b MO Center= 1.3D-09, 4.7D-09, -1.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.114941 2 C s 131 -3.114941 14 C s 92 -1.983555 9 C px 112 -1.981390 11 C py 150 -1.981390 15 C py 168 -1.983555 17 C px 65 -1.931284 7 C py 188 -1.931284 19 C py 111 1.532585 11 C px 149 1.532585 15 C px Vector 131 Occ=0.000000D+00 E= 9.551429D-01 Symmetry=b MO Center= -2.9D-11, -5.3D-10, -9.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.803685 8 N pz 203 -0.803685 20 N pz 77 -0.370081 8 N pz 200 0.370081 20 N pz 66 -0.332753 7 C pz 189 0.332753 19 C pz 47 0.241299 5 C pz 217 -0.241299 21 C pz 18 0.203688 2 C d 1 141 0.203688 14 C d 1 Vector 132 Occ=0.000000D+00 E= 9.679268D-01 Symmetry=a MO Center= -7.4D-10, -2.7D-09, 8.5D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.397844 2 C s 131 3.397844 14 C s 27 -2.372931 3 C py 235 2.372931 23 C py 88 -2.010559 9 C s 164 -2.010559 17 C s 45 1.697721 5 C px 215 -1.697721 21 C px 41 -1.446801 5 C s 211 -1.446801 21 C s Vector 133 Occ=0.000000D+00 E= 9.974671D-01 Symmetry=a MO Center= 2.4D-09, 2.0D-08, -1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.113685 3 C s 230 2.113685 23 C s 107 -1.808017 11 C s 145 -1.808017 15 C s 112 -1.210701 11 C py 150 1.210701 15 C py 12 1.091402 2 C px 135 -1.091402 14 C px 41 -0.974090 5 C s 211 -0.974090 21 C s Vector 134 Occ=0.000000D+00 E= 9.981719D-01 Symmetry=b MO Center= -1.5D-09, -1.6D-08, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.501627 2 C s 131 -1.501627 14 C s 107 1.373508 11 C s 145 -1.373508 15 C s 27 -1.361147 3 C py 235 -1.361147 23 C py 111 1.090024 11 C px 149 1.090024 15 C px 12 -1.042368 2 C px 88 -1.040404 9 C s Vector 135 Occ=0.000000D+00 E= 9.985075D-01 Symmetry=a MO Center= 4.6D-12, 1.3D-10, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.226788 3 C d 1 240 -0.226788 23 C d 1 98 0.222971 9 C d 1 174 -0.222971 17 C d 1 51 0.186166 5 C d 1 221 -0.186166 21 C d 1 117 0.177882 11 C d 1 155 -0.177882 15 C d 1 115 -0.157780 11 C d -1 153 0.157780 15 C d -1 Vector 136 Occ=0.000000D+00 E= 9.987789D-01 Symmetry=b MO Center= -2.3D-10, -6.9D-09, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.221386 9 C d 1 174 0.221386 17 C d 1 32 0.210955 3 C d 1 240 0.210955 23 C d 1 51 0.187619 5 C d 1 221 0.187619 21 C d 1 117 0.171920 11 C d 1 155 0.171920 15 C d 1 115 -0.168808 11 C d -1 153 -0.168808 15 C d -1 Vector 137 Occ=0.000000D+00 E= 1.017017D+00 Symmetry=b MO Center= -6.3D-11, 6.4D-10, 9.9D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.278869 2 C d -1 139 0.278869 14 C d -1 68 0.260816 7 C d -1 191 0.260816 19 C d -1 5 0.201201 1 H pz 47 0.201179 5 C pz 128 -0.201201 13 H pz 217 -0.201179 21 C pz 117 -0.165784 11 C d 1 155 -0.165784 15 C d 1 Vector 138 Occ=0.000000D+00 E= 1.024324D+00 Symmetry=a MO Center= -1.2D-08, -8.4D-08, 2.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.701564 7 C s 183 2.701564 19 C s 92 2.006629 9 C px 168 -2.006629 17 C px 26 1.974643 3 C px 234 -1.974643 23 C px 45 -1.960510 5 C px 215 1.960510 21 C px 111 -1.644662 11 C px 149 1.644663 15 C px Vector 139 Occ=0.000000D+00 E= 1.025618D+00 Symmetry=b MO Center= 1.4D-08, 8.3D-08, -2.6D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.141545 5 C s 211 -3.141544 21 C s 60 -3.057516 7 C s 183 3.057516 19 C s 65 -2.063092 7 C py 188 -2.063092 19 C py 13 -1.894774 2 C py 136 -1.894774 14 C py 92 -1.846593 9 C px 168 -1.846593 17 C px Vector 140 Occ=0.000000D+00 E= 1.030409D+00 Symmetry=a MO Center= 5.2D-11, -2.2D-10, 1.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.319980 7 C pz 189 0.319980 19 C pz 16 -0.264577 2 C d -1 139 0.264577 14 C d -1 80 -0.241885 8 N pz 203 -0.241885 20 N pz 94 -0.229613 9 C pz 170 -0.229613 17 C pz 68 -0.221729 7 C d -1 191 0.221729 19 C d -1 Vector 141 Occ=0.000000D+00 E= 1.057734D+00 Symmetry=a MO Center= -6.4D-10, -5.0D-10, 6.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.255984 2 C d 1 141 -0.255984 14 C d 1 70 -0.250014 7 C d 1 193 0.250014 19 C d 1 117 -0.203591 11 C d 1 155 0.203591 15 C d 1 60 0.195974 7 C s 183 0.195974 19 C s 98 0.164059 9 C d 1 174 -0.164059 17 C d 1 Vector 142 Occ=0.000000D+00 E= 1.061196D+00 Symmetry=a MO Center= -3.8D-10, 7.9D-10, -4.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.315468 7 C s 183 3.315468 19 C s 88 -1.727306 9 C s 164 -1.727306 17 C s 45 -1.508242 5 C px 215 1.508242 21 C px 22 -1.462647 3 C s 230 -1.462647 23 C s 46 1.137437 5 C py 216 -1.137437 21 C py Vector 143 Occ=0.000000D+00 E= 1.064072D+00 Symmetry=b MO Center= -2.0D-09, 7.7D-09, -4.6D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -2.489103 9 C s 164 2.489103 17 C s 26 2.301987 3 C px 234 2.301987 23 C px 107 1.740902 11 C s 145 -1.740902 15 C s 64 1.692803 7 C px 187 1.692803 19 C px 8 -1.657534 2 C s 41 1.663866 5 C s Vector 144 Occ=0.000000D+00 E= 1.067717D+00 Symmetry=b MO Center= 1.9D-11, -1.4D-09, 5.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.281026 8 N pz 203 -0.281026 20 N pz 70 0.228323 7 C d 1 193 0.228323 19 C d 1 18 -0.202116 2 C d 1 141 -0.202116 14 C d 1 96 0.179016 9 C d -1 172 0.179016 17 C d -1 123 -0.167136 12 H pz 161 0.167136 16 H pz Vector 145 Occ=0.000000D+00 E= 1.100627D+00 Symmetry=b MO Center= 1.5D-10, -1.6D-09, -1.6D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.312679 8 N pz 203 -0.312679 20 N pz 68 0.292475 7 C d -1 191 0.292475 19 C d -1 47 0.248992 5 C pz 217 -0.248992 21 C pz 51 -0.232106 5 C d 1 221 -0.232106 21 C d 1 66 -0.223745 7 C pz 189 0.223745 19 C pz Vector 146 Occ=0.000000D+00 E= 1.102160D+00 Symmetry=a MO Center= 6.2D-10, -7.6D-09, 1.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.820953 7 C px 187 -3.820953 19 C px 41 3.162816 5 C s 211 3.162816 21 C s 88 -2.935223 9 C s 164 -2.935223 17 C s 93 2.260370 9 C py 169 -2.260370 17 C py 46 -2.096893 5 C py 216 2.096893 21 C py Vector 147 Occ=0.000000D+00 E= 1.113462D+00 Symmetry=a MO Center= -4.6D-11, -6.5D-10, -1.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.424111 7 C pz 189 0.424111 19 C pz 68 -0.392081 7 C d -1 191 0.392081 19 C d -1 94 -0.274336 9 C pz 170 -0.274336 17 C pz 80 -0.252003 8 N pz 203 -0.252003 20 N pz 115 -0.208305 11 C d -1 153 0.208305 15 C d -1 Vector 148 Occ=0.000000D+00 E= 1.120138D+00 Symmetry=b MO Center= 7.5D-10, 2.0D-09, 3.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.207412 7 C px 187 4.207412 19 C px 41 3.164562 5 C s 211 -3.164562 21 C s 88 -2.943146 9 C s 164 2.943146 17 C s 93 2.621099 9 C py 169 2.621099 17 C py 46 -2.307907 5 C py 216 -2.307907 21 C py Vector 149 Occ=0.000000D+00 E= 1.148160D+00 Symmetry=b MO Center= -1.6D-10, -1.8D-10, -4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.317523 5 C s 211 -1.317523 21 C s 64 1.307950 7 C px 88 -1.308041 9 C s 164 1.308041 17 C s 187 1.307950 19 C px 111 1.129908 11 C px 149 1.129908 15 C px 60 1.036391 7 C s 183 -1.036391 19 C s Vector 150 Occ=0.000000D+00 E= 1.221483D+00 Symmetry=a MO Center= -1.1D-10, 1.0D-09, 6.5D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.218040 7 C s 183 3.218040 19 C s 13 -2.850550 2 C py 136 2.850550 14 C py 8 2.750611 2 C s 131 2.750611 14 C s 41 -2.200562 5 C s 211 -2.200562 21 C s 64 -1.934737 7 C px 187 1.934737 19 C px Vector 151 Occ=0.000000D+00 E= 1.258356D+00 Symmetry=a MO Center= -1.3D-09, -8.5D-10, -2.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -2.386242 5 C py 216 2.386242 21 C py 22 2.244759 3 C s 230 2.244759 23 C s 64 2.177320 7 C px 187 -2.177320 19 C px 107 -2.002419 11 C s 145 -2.002419 15 C s 111 1.775641 11 C px 149 -1.775641 15 C px Vector 152 Occ=0.000000D+00 E= 1.266168D+00 Symmetry=b MO Center= 1.6D-10, -4.0D-10, 2.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.442800 7 C py 188 3.442800 19 C py 60 3.177498 7 C s 183 -3.177498 19 C s 13 -3.059419 2 C py 136 -3.059419 14 C py 8 2.864015 2 C s 131 -2.864015 14 C s 88 -1.928640 9 C s 164 1.928640 17 C s Vector 153 Occ=0.000000D+00 E= 1.284081D+00 Symmetry=a MO Center= -2.2D-10, 2.5D-09, -6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.350787 5 C s 211 3.350787 21 C s 60 -2.906867 7 C s 183 -2.906867 19 C s 64 2.776000 7 C px 187 -2.776000 19 C px 45 2.385239 5 C px 215 -2.385239 21 C px 26 -1.376092 3 C px 234 1.376092 23 C px Vector 154 Occ=0.000000D+00 E= 1.316426D+00 Symmetry=b MO Center= 5.3D-10, 2.4D-09, -5.2D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.557054 5 C s 211 -3.557054 21 C s 88 -2.868963 9 C s 164 2.868963 17 C s 107 2.828898 11 C s 145 -2.828898 15 C s 22 -2.629015 3 C s 230 2.629015 23 C s 92 2.261699 9 C px 168 2.261699 17 C px Vector 155 Occ=0.000000D+00 E= 1.347126D+00 Symmetry=b MO Center= 2.3D-10, -2.2D-09, 2.5D-04, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 3.360673 9 C s 164 -3.360673 17 C s 65 -2.180123 7 C py 188 -2.180123 19 C py 79 -1.716688 8 N py 202 -1.716688 20 N py 107 -1.575128 11 C s 145 1.575128 15 C s 8 1.481395 2 C s 131 -1.481395 14 C s Vector 156 Occ=0.000000D+00 E= 1.431562D+00 Symmetry=a MO Center= 3.5D-10, 6.8D-10, 1.8D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 4.567964 9 C s 164 4.567964 17 C s 64 -3.979245 7 C px 187 3.979245 19 C px 41 -3.695490 5 C s 211 -3.695490 21 C s 60 -2.398379 7 C s 92 -2.398693 9 C px 168 2.398693 17 C px 183 -2.398379 19 C s Vector 157 Occ=0.000000D+00 E= 1.445592D+00 Symmetry=a MO Center= 1.4D-10, -7.6D-11, 1.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.521692 5 C pz 217 0.521692 21 C pz 70 -0.325099 7 C d 1 193 0.325099 19 C d 1 28 -0.319183 3 C pz 236 -0.319183 23 C pz 66 -0.313694 7 C pz 189 -0.313694 19 C pz 113 0.299653 11 C pz 151 0.299653 15 C pz Vector 158 Occ=0.000000D+00 E= 1.463710D+00 Symmetry=b MO Center= -5.5D-11, 6.4D-10, 2.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.419076 5 C pz 217 0.419076 21 C pz 113 -0.400436 11 C pz 151 0.400436 15 C pz 28 0.392086 3 C pz 236 -0.392086 23 C pz 94 0.376520 9 C pz 170 -0.376520 17 C pz 70 0.316387 7 C d 1 193 0.316387 19 C d 1 Vector 159 Occ=0.000000D+00 E= 1.471503D+00 Symmetry=a MO Center= 1.6D-10, 2.4D-08, 6.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.630654 7 C px 187 -2.630654 19 C px 41 2.346585 5 C s 211 2.346585 21 C s 88 -2.163228 9 C s 164 -2.163228 17 C s 22 -1.146584 3 C s 230 -1.146584 23 C s 79 -1.078619 8 N py 202 1.078619 20 N py Vector 160 Occ=0.000000D+00 E= 1.473532D+00 Symmetry=a MO Center= -1.6D-11, 8.4D-10, -3.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.526606 2 C pz 137 0.526606 14 C pz 28 -0.508263 3 C pz 236 -0.508263 23 C pz 66 0.279142 7 C pz 189 0.279142 19 C pz 5 -0.271682 1 H pz 49 0.272455 5 C d -1 128 -0.271682 13 H pz 219 -0.272455 21 C d -1 Vector 161 Occ=0.000000D+00 E= 1.476512D+00 Symmetry=b MO Center= 2.0D-09, -4.2D-08, -1.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.503391 8 N s 88 -1.497008 9 C s 164 1.497008 17 C s 197 -1.503391 20 N s 41 1.277287 5 C s 211 -1.277287 21 C s 64 1.100514 7 C px 187 1.100514 19 C px 78 -1.006536 8 N px 201 -1.006536 20 N px Vector 162 Occ=0.000000D+00 E= 1.476834D+00 Symmetry=b MO Center= -1.6D-09, 1.4D-08, 2.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.643323 2 C pz 137 -0.643323 14 C pz 28 -0.455851 3 C pz 236 0.455851 23 C pz 113 -0.418719 11 C pz 151 0.418719 15 C pz 5 -0.321248 1 H pz 128 0.321248 13 H pz 117 -0.276553 11 C d 1 155 -0.276553 15 C d 1 Vector 163 Occ=0.000000D+00 E= 1.497617D+00 Symmetry=a MO Center= -8.0D-11, -4.4D-10, -2.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -0.697407 11 C pz 151 -0.697407 15 C pz 94 0.648935 9 C pz 170 0.648935 17 C pz 14 0.556918 2 C pz 137 0.556918 14 C pz 66 -0.550518 7 C pz 189 -0.550518 19 C pz 47 0.383015 5 C pz 217 0.383015 21 C pz Vector 164 Occ=0.000000D+00 E= 1.518474D+00 Symmetry=a MO Center= -1.3D-10, -5.6D-09, 3.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 2.064155 7 C py 188 -2.064155 19 C py 88 -2.018246 9 C s 164 -2.018246 17 C s 74 1.480344 8 N s 197 1.480344 20 N s 64 1.110323 7 C px 187 -1.110323 19 C px 92 1.047751 9 C px 168 -1.047751 17 C px Vector 165 Occ=0.000000D+00 E= 1.519907D+00 Symmetry=b MO Center= -3.5D-11, -3.6D-10, -9.4D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.822197 7 C pz 189 -0.822197 19 C pz 94 -0.716675 9 C pz 170 0.716675 17 C pz 47 -0.705523 5 C pz 217 0.705523 21 C pz 113 0.538592 11 C pz 151 -0.538592 15 C pz 28 0.519149 3 C pz 236 -0.519149 23 C pz Vector 166 Occ=0.000000D+00 E= 1.557581D+00 Symmetry=a MO Center= -1.3D-09, 2.9D-08, 1.0D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.545079 8 N s 197 2.545079 20 N s 65 1.987106 7 C py 188 -1.987106 19 C py 41 -1.368630 5 C s 211 -1.368630 21 C s 60 -1.323249 7 C s 183 -1.323249 19 C s 8 1.212853 2 C s 131 1.212853 14 C s Vector 167 Occ=0.000000D+00 E= 1.559384D+00 Symmetry=a MO Center= 2.1D-11, -5.4D-10, -1.5D-04, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.465650 5 C pz 217 0.465650 21 C pz 66 -0.436760 7 C pz 189 -0.436760 19 C pz 57 -0.392437 6 H pz 227 -0.392437 22 H pz 94 0.361707 9 C pz 170 0.361707 17 C pz 28 -0.352528 3 C pz 236 -0.352528 23 C pz Vector 168 Occ=0.000000D+00 E= 1.565986D+00 Symmetry=b MO Center= 1.7D-10, -2.2D-08, 1.5D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.687250 9 C s 164 -1.687250 17 C s 41 1.395919 5 C s 211 -1.395919 21 C s 65 -1.383641 7 C py 188 -1.383641 19 C py 79 -0.967382 8 N py 202 -0.967382 20 N py 107 -0.840000 11 C s 145 0.840000 15 C s Vector 169 Occ=0.000000D+00 E= 1.577286D+00 Symmetry=b MO Center= -2.6D-09, 1.4D-08, 1.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.761471 8 N s 197 -2.761471 20 N s 60 -1.297429 7 C s 183 1.297429 19 C s 78 -1.277670 8 N px 201 -1.277670 20 N px 41 1.049719 5 C s 211 -1.049719 21 C s 8 0.898190 2 C s 131 -0.898190 14 C s Vector 170 Occ=0.000000D+00 E= 1.588646D+00 Symmetry=b MO Center= 4.2D-10, 2.0D-09, 7.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.459850 2 C s 131 -1.459850 14 C s 22 -1.404704 3 C s 230 1.404704 23 C s 107 -1.319255 11 C s 145 1.319255 15 C s 41 1.072207 5 C s 211 -1.072207 21 C s 93 0.863291 9 C py 169 0.863291 17 C py Vector 171 Occ=0.000000D+00 E= 1.594500D+00 Symmetry=a MO Center= 9.9D-10, -5.6D-09, 8.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.337759 7 C s 183 1.337759 19 C s 46 0.641596 5 C py 216 -0.641596 21 C py 41 -0.638317 5 C s 211 -0.638317 21 C s 74 -0.619559 8 N s 197 -0.619559 20 N s 112 -0.611556 11 C py 150 0.611556 15 C py Vector 172 Occ=0.000000D+00 E= 1.603769D+00 Symmetry=a MO Center= 3.6D-11, -1.1D-08, -1.2D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -1.277964 9 C s 164 -1.277964 17 C s 64 1.228362 7 C px 187 -1.228362 19 C px 41 1.085730 5 C s 211 1.085730 21 C s 8 -0.455983 2 C s 131 -0.455983 14 C s 107 0.433042 11 C s 145 0.433042 15 C s Vector 173 Occ=0.000000D+00 E= 1.604027D+00 Symmetry=b MO Center= 1.9D-09, 2.3D-09, -9.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.101215 5 C s 211 -1.101215 21 C s 74 -0.928429 8 N s 197 0.928429 20 N s 64 0.612982 7 C px 187 0.612982 19 C px 27 0.501630 3 C py 235 0.501630 23 C py 107 -0.470021 11 C s 145 0.470021 15 C s Vector 174 Occ=0.000000D+00 E= 1.617526D+00 Symmetry=b MO Center= 1.1D-10, 4.2D-10, -1.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.884328 3 C s 230 -2.884328 23 C s 41 -1.868930 5 C s 211 1.868930 21 C s 46 -1.169120 5 C py 216 -1.169120 21 C py 60 1.013811 7 C s 183 -1.013811 19 C s 13 0.901267 2 C py 136 0.901267 14 C py Vector 175 Occ=0.000000D+00 E= 1.625486D+00 Symmetry=a MO Center= -6.2D-10, -3.3D-10, 3.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.422777 11 C s 145 3.422777 15 C s 41 -2.124265 5 C s 211 -2.124265 21 C s 93 -1.594819 9 C py 169 1.594819 17 C py 60 1.496118 7 C s 183 1.496118 19 C s 12 -1.475469 2 C px 88 -1.480832 9 C s Vector 176 Occ=0.000000D+00 E= 1.635962D+00 Symmetry=b MO Center= 1.4D-10, -4.4D-11, -2.2D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.461499 1 H pz 128 -0.461499 13 H pz 123 0.415300 12 H pz 161 -0.415300 16 H pz 38 0.369673 4 H pz 246 -0.369673 24 H pz 16 -0.296672 2 C d -1 139 -0.296672 14 C d -1 115 -0.217612 11 C d -1 153 -0.217612 15 C d -1 Vector 177 Occ=0.000000D+00 E= 1.638015D+00 Symmetry=a MO Center= 3.0D-10, 1.4D-10, -3.7D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.472037 1 H pz 128 0.472037 13 H pz 123 0.421145 12 H pz 161 0.421145 16 H pz 38 0.361495 4 H pz 246 0.361495 24 H pz 16 -0.311682 2 C d -1 139 0.311682 14 C d -1 115 -0.231468 11 C d -1 153 0.231468 15 C d -1 Vector 178 Occ=0.000000D+00 E= 1.649546D+00 Symmetry=a MO Center= -1.2D-10, -4.7D-10, -5.9D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 7.227770 9 C s 164 7.227770 17 C s 60 -6.207474 7 C s 183 -6.207474 19 C s 107 -5.145388 11 C s 145 -5.145388 15 C s 22 -4.859666 3 C s 230 -4.859666 23 C s 8 4.544673 2 C s 131 4.544673 14 C s Vector 179 Occ=0.000000D+00 E= 1.664914D+00 Symmetry=b MO Center= -2.7D-10, -4.3D-10, 1.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.346865 4 H pz 246 -0.346865 24 H pz 104 -0.338008 10 H pz 180 0.338008 18 H pz 70 -0.320947 7 C d 1 98 -0.320323 9 C d 1 174 -0.320323 17 C d 1 193 -0.320947 19 C d 1 32 -0.316460 3 C d 1 240 -0.316460 23 C d 1 Vector 180 Occ=0.000000D+00 E= 1.675527D+00 Symmetry=b MO Center= -1.2D-11, -6.0D-10, 1.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.474005 5 C s 211 -4.474005 21 C s 107 -4.050851 11 C s 145 4.050851 15 C s 64 2.277260 7 C px 187 2.277260 19 C px 60 -2.085343 7 C s 183 2.085343 19 C s 27 1.988073 3 C py 235 1.988073 23 C py Vector 181 Occ=0.000000D+00 E= 1.685638D+00 Symmetry=a MO Center= -1.1D-10, 4.7D-10, 6.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.406778 4 H pz 246 0.406778 24 H pz 104 -0.378567 10 H pz 180 -0.378567 18 H pz 123 -0.334536 12 H pz 161 -0.334536 16 H pz 32 -0.300104 3 C d 1 240 0.300104 23 C d 1 57 0.296545 6 H pz 227 0.296545 22 H pz Vector 182 Occ=0.000000D+00 E= 1.698946D+00 Symmetry=a MO Center= 2.7D-09, 3.8D-08, -4.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.240727 7 C s 183 3.240727 19 C s 8 -2.457677 2 C s 131 -2.457677 14 C s 46 1.778165 5 C py 216 -1.778165 21 C py 111 -1.729407 11 C px 149 1.729407 15 C px 74 -1.558182 8 N s 197 -1.558182 20 N s Vector 183 Occ=0.000000D+00 E= 1.708178D+00 Symmetry=a MO Center= 8.4D-10, 1.1D-09, 1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 5.546747 2 C s 131 5.546747 14 C s 22 -5.233857 3 C s 230 -5.233857 23 C s 60 -4.365222 7 C s 183 -4.365222 19 C s 88 4.281732 9 C s 164 4.281732 17 C s 41 3.972722 5 C s 211 3.972722 21 C s Vector 184 Occ=0.000000D+00 E= 1.712747D+00 Symmetry=b MO Center= -3.2D-09, -3.5D-08, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.087328 2 C s 131 -3.087328 14 C s 60 -2.643049 7 C s 183 2.643049 19 C s 45 2.079754 5 C px 215 2.079754 21 C px 41 1.902240 5 C s 211 -1.902240 21 C s 111 1.855028 11 C px 149 1.855029 15 C px Vector 185 Occ=0.000000D+00 E= 1.739637D+00 Symmetry=a MO Center= 8.9D-10, -3.1D-09, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.207383 5 C s 211 4.207383 21 C s 107 -3.957183 11 C s 145 -3.957183 15 C s 22 -3.773602 3 C s 230 -3.773602 23 C s 65 -3.248000 7 C py 188 3.248000 19 C py 8 3.195544 2 C s 131 3.195544 14 C s Vector 186 Occ=0.000000D+00 E= 1.746683D+00 Symmetry=b MO Center= 7.8D-11, 6.0D-10, 1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.515243 5 C d -1 219 0.515243 21 C d -1 115 0.387794 11 C d -1 153 0.387794 15 C d -1 96 0.376731 9 C d -1 172 0.376731 17 C d -1 30 0.355284 3 C d -1 238 0.355284 23 C d -1 57 0.299468 6 H pz 227 -0.299468 22 H pz Vector 187 Occ=0.000000D+00 E= 1.752631D+00 Symmetry=b MO Center= -7.4D-09, -8.1D-09, -1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 6.308016 9 C s 164 -6.308016 17 C s 22 -6.275685 3 C s 107 -6.273689 11 C s 145 6.273689 15 C s 230 6.275685 23 C s 8 5.717590 2 C s 131 -5.717590 14 C s 60 -5.675159 7 C s 183 5.675159 19 C s Vector 188 Occ=0.000000D+00 E= 1.762048D+00 Symmetry=a MO Center= 9.3D-12, 1.2D-10, 2.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.506246 5 C d -1 219 -0.506246 21 C d -1 96 0.468170 9 C d -1 172 -0.468170 17 C d -1 30 0.441521 3 C d -1 238 -0.441521 23 C d -1 115 0.417315 11 C d -1 153 -0.417315 15 C d -1 117 0.322151 11 C d 1 155 -0.322151 15 C d 1 Vector 189 Occ=0.000000D+00 E= 1.777488D+00 Symmetry=b MO Center= -4.7D-11, 5.5D-11, -2.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.475518 7 C d 1 193 0.475518 19 C d 1 18 0.461731 2 C d 1 141 0.461731 14 C d 1 96 -0.398821 9 C d -1 172 -0.398821 17 C d -1 30 -0.366142 3 C d -1 238 -0.366142 23 C d -1 123 -0.248654 12 H pz 161 0.248654 16 H pz Vector 190 Occ=0.000000D+00 E= 1.807554D+00 Symmetry=b MO Center= 6.9D-12, 8.1D-10, 1.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.404249 5 C d 1 221 0.404249 21 C d 1 5 0.358548 1 H pz 128 -0.358548 13 H pz 98 -0.331228 9 C d 1 174 -0.331228 17 C d 1 104 -0.305368 10 H pz 180 0.305368 18 H pz 57 -0.260612 6 H pz 227 0.260612 22 H pz Vector 191 Occ=0.000000D+00 E= 1.810987D+00 Symmetry=a MO Center= -6.2D-11, -6.3D-10, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.532916 2 C d 1 141 -0.532916 14 C d 1 70 0.472177 7 C d 1 193 -0.472177 19 C d 1 30 -0.339239 3 C d -1 238 0.339239 23 C d -1 57 0.278724 6 H pz 227 0.278724 22 H pz 96 -0.246340 9 C d -1 172 0.246340 17 C d -1 Vector 192 Occ=0.000000D+00 E= 1.811562D+00 Symmetry=b MO Center= 1.6D-08, 8.2D-09, -8.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.809831 3 C s 230 -4.809831 23 C s 88 -4.549400 9 C s 164 4.549400 17 C s 107 2.863836 11 C s 145 -2.863836 15 C s 46 -2.680818 5 C py 216 -2.680818 21 C py 8 -2.408026 2 C s 131 2.408026 14 C s Vector 193 Occ=0.000000D+00 E= 1.819742D+00 Symmetry=a MO Center= -1.3D-08, -1.9D-08, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.261153 2 C s 131 2.261153 14 C s 22 -1.924606 3 C s 230 -1.924606 23 C s 107 -1.909331 11 C s 145 -1.909331 15 C s 13 -1.551466 2 C py 136 1.551466 14 C py 26 -1.033633 3 C px 234 1.033633 23 C px Vector 194 Occ=0.000000D+00 E= 1.827720D+00 Symmetry=b MO Center= 5.5D-09, -1.2D-08, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.859751 7 C s 183 -1.859751 19 C s 22 -1.496202 3 C s 230 1.496202 23 C s 12 -1.061763 2 C px 135 -1.061763 14 C px 112 0.999649 11 C py 150 0.999649 15 C py 93 0.921976 9 C py 169 0.921976 17 C py Vector 195 Occ=0.000000D+00 E= 1.834454D+00 Symmetry=b MO Center= 1.3D-10, 2.9D-09, -4.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.985603 3 C s 230 -1.985603 23 C s 8 -1.169175 2 C s 131 1.169175 14 C s 64 1.115687 7 C px 187 1.115687 19 C px 46 -1.087762 5 C py 216 -1.087762 21 C py 60 1.018016 7 C s 183 -1.018016 19 C s Vector 196 Occ=0.000000D+00 E= 1.837781D+00 Symmetry=a MO Center= 1.3D-09, -1.7D-09, 4.5D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.744394 11 C s 145 1.744394 15 C s 64 -1.513952 7 C px 187 1.513952 19 C px 22 -1.157208 3 C s 230 -1.157208 23 C s 93 -1.128229 9 C py 169 1.128229 17 C py 60 -0.708834 7 C s 183 -0.708834 19 C s Vector 197 Occ=0.000000D+00 E= 1.842854D+00 Symmetry=a MO Center= -7.3D-11, -6.0D-10, -3.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.392254 5 C d 1 221 -0.392254 21 C d 1 5 0.389355 1 H pz 128 0.389355 13 H pz 16 -0.376488 2 C d -1 104 -0.375704 10 H pz 139 0.376488 14 C d -1 180 -0.375704 18 H pz 98 -0.364636 9 C d 1 174 0.364636 17 C d 1 Vector 198 Occ=0.000000D+00 E= 1.843179D+00 Symmetry=b MO Center= -1.4D-09, 1.7D-09, -4.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -4.364011 7 C s 183 4.364011 19 C s 8 4.048907 2 C s 131 -4.048907 14 C s 111 2.390122 11 C px 149 2.390122 15 C px 93 -1.881453 9 C py 169 -1.881453 17 C py 92 -1.440283 9 C px 168 -1.440283 17 C px Vector 199 Occ=0.000000D+00 E= 1.844415D+00 Symmetry=a MO Center= -7.1D-09, 6.5D-08, -6.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.327877 2 C px 135 -3.327877 14 C px 112 -2.453475 11 C py 150 2.453475 15 C py 22 2.144374 3 C s 230 2.144374 23 C s 88 -2.056291 9 C s 164 -2.056291 17 C s 111 2.014397 11 C px 149 -2.014397 15 C px Vector 200 Occ=0.000000D+00 E= 1.851782D+00 Symmetry=a MO Center= -7.7D-09, 1.5D-08, 1.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.988189 3 C py 235 -2.988189 23 C py 60 2.727251 7 C s 183 2.727251 19 C s 46 2.624608 5 C py 216 -2.624608 21 C py 107 -2.211310 11 C s 145 -2.211310 15 C s 8 -1.969555 2 C s 131 -1.969555 14 C s Vector 201 Occ=0.000000D+00 E= 1.863558D+00 Symmetry=b MO Center= 8.8D-09, -5.2D-08, 1.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 3.780059 3 C py 235 3.780059 23 C py 12 3.695619 2 C px 135 3.695619 14 C px 46 3.481908 5 C py 216 3.481908 21 C py 74 -3.189998 8 N s 197 3.189998 20 N s 107 -2.703965 11 C s 145 2.703965 15 C s Vector 202 Occ=0.000000D+00 E= 1.913208D+00 Symmetry=b MO Center= -4.8D-11, 8.4D-09, 1.6D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.987313 8 N s 197 -2.987313 20 N s 27 2.275100 3 C py 235 2.275100 23 C py 93 -2.200047 9 C py 169 -2.200047 17 C py 64 -2.118888 7 C px 187 -2.118888 19 C px 12 1.847903 2 C px 135 1.847903 14 C px Vector 203 Occ=0.000000D+00 E= 1.924285D+00 Symmetry=a MO Center= 2.1D-09, -1.2D-08, 6.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.644582 7 C px 187 -4.644583 19 C px 46 -3.686538 5 C py 216 3.686538 21 C py 93 3.665921 9 C py 169 -3.665921 17 C py 27 -3.430112 3 C py 235 3.430112 23 C py 45 3.157896 5 C px 215 -3.157896 21 C px Vector 204 Occ=0.000000D+00 E= 1.969371D+00 Symmetry=b MO Center= -2.9D-09, 2.1D-09, -2.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.170871 11 C s 145 -3.170871 15 C s 93 -2.597855 9 C py 169 -2.597855 17 C py 112 -1.981143 11 C py 150 -1.981143 15 C py 64 -1.552017 7 C px 187 -1.552017 19 C px 74 1.423189 8 N s 88 -1.422620 9 C s Vector 205 Occ=0.000000D+00 E= 1.971453D+00 Symmetry=b MO Center= 2.8D-10, 7.2D-10, 1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.391947 3 C d 1 240 0.391947 23 C d 1 98 -0.386730 9 C d 1 174 -0.386730 17 C d 1 57 0.364817 6 H pz 227 -0.364817 22 H pz 117 0.351445 11 C d 1 155 0.351445 15 C d 1 123 0.345525 12 H pz 161 -0.345525 16 H pz Vector 206 Occ=0.000000D+00 E= 1.973591D+00 Symmetry=a MO Center= 2.1D-11, -1.8D-09, 2.7D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.386082 9 C d 1 174 0.386082 17 C d 1 32 0.380350 3 C d 1 240 -0.380350 23 C d 1 57 0.357381 6 H pz 227 0.357381 22 H pz 104 -0.344129 10 H pz 123 0.345094 12 H pz 161 0.345094 16 H pz 180 -0.344129 18 H pz Vector 207 Occ=0.000000D+00 E= 1.988578D+00 Symmetry=a MO Center= -2.0D-08, 3.6D-07, -1.6D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.150986 2 C s 107 -4.169637 11 C s 131 4.150986 14 C s 145 -4.169637 15 C s 22 -3.233941 3 C s 230 -3.233941 23 C s 88 2.879305 9 C s 164 2.879305 17 C s 13 -2.095880 2 C py 136 2.095880 14 C py Vector 208 Occ=0.000000D+00 E= 1.989352D+00 Symmetry=b MO Center= 2.4D-08, -3.5D-07, 2.4D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.196628 2 C s 131 -4.196628 14 C s 22 -4.117806 3 C s 230 4.117807 23 C s 41 2.693959 5 C s 107 -2.706155 11 C s 145 2.706155 15 C s 211 -2.693959 21 C s 13 -2.099383 2 C py 136 -2.099383 14 C py Vector 209 Occ=0.000000D+00 E= 1.992974D+00 Symmetry=a MO Center= 1.9D-09, -7.4D-09, 1.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.262637 5 C s 211 3.262637 21 C s 88 -2.636279 9 C s 164 -2.636279 17 C s 64 2.596668 7 C px 187 -2.596668 19 C px 22 -2.428806 3 C s 230 -2.428806 23 C s 45 1.680034 5 C px 215 -1.680034 21 C px Vector 210 Occ=0.000000D+00 E= 2.030294D+00 Symmetry=b MO Center= 5.4D-12, -3.5D-11, 3.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.455378 2 C d -1 139 0.455378 14 C d -1 68 -0.411217 7 C d -1 191 -0.411217 19 C d -1 80 -0.352248 8 N pz 203 0.352248 20 N pz 5 -0.343593 1 H pz 128 0.343593 13 H pz 117 0.339745 11 C d 1 155 0.339745 15 C d 1 Vector 211 Occ=0.000000D+00 E= 2.036209D+00 Symmetry=b MO Center= -5.8D-10, 1.8D-09, -1.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -4.548296 9 C s 164 4.548296 17 C s 64 4.320209 7 C px 187 4.320209 19 C px 74 -2.991574 8 N s 197 2.991574 20 N s 41 2.782240 5 C s 211 -2.782240 21 C s 93 2.645345 9 C py 169 2.645345 17 C py Vector 212 Occ=0.000000D+00 E= 2.080015D+00 Symmetry=a MO Center= 1.7D-09, -1.0D-08, 1.1D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.685074 5 C s 211 4.685074 21 C s 22 -2.437087 3 C s 230 -2.437087 23 C s 64 2.120877 7 C px 187 -2.120877 19 C px 65 -2.051008 7 C py 188 2.051008 19 C py 60 -1.932526 7 C s 183 -1.932526 19 C s Vector 213 Occ=0.000000D+00 E= 2.136024D+00 Symmetry=a MO Center= 1.2D-11, -2.0D-10, -5.4D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.541819 2 C d -1 139 -0.541819 14 C d -1 32 -0.432222 3 C d 1 240 0.432222 23 C d 1 117 0.394507 11 C d 1 155 -0.394507 15 C d 1 5 -0.359441 1 H pz 128 -0.359441 13 H pz 82 -0.311904 8 N d -1 205 0.311904 20 N d -1 Vector 214 Occ=0.000000D+00 E= 2.147550D+00 Symmetry=b MO Center= -2.2D-09, 8.9D-09, -6.1D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.831919 5 C s 60 -5.845743 7 C s 183 5.845742 19 C s 211 -5.831919 21 C s 88 3.879430 9 C s 164 -3.879430 17 C s 22 -3.665486 3 C s 230 3.665486 23 C s 65 -3.430270 7 C py 188 -3.430269 19 C py Vector 215 Occ=0.000000D+00 E= 2.159028D+00 Symmetry=b MO Center= -1.7D-11, -1.9D-12, -2.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.506646 9 C d -1 172 0.506646 17 C d -1 18 0.500675 2 C d 1 115 0.500345 11 C d -1 141 0.500675 14 C d 1 153 0.500345 15 C d -1 30 -0.457859 3 C d -1 238 -0.457859 23 C d -1 70 -0.438241 7 C d 1 193 -0.438241 19 C d 1 Vector 216 Occ=0.000000D+00 E= 2.178047D+00 Symmetry=a MO Center= -8.5D-10, 6.2D-10, -6.6D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 4.848188 7 C s 88 -4.867247 9 C s 164 -4.867247 17 C s 183 4.848188 19 C s 92 2.377499 9 C px 168 -2.377499 17 C px 107 2.015866 11 C s 145 2.015866 15 C s 64 1.769461 7 C px 187 -1.769461 19 C px Vector 217 Occ=0.000000D+00 E= 2.197678D+00 Symmetry=a MO Center= 3.7D-12, -1.3D-11, 4.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -0.556984 7 C d 1 193 0.556984 19 C d 1 18 0.514469 2 C d 1 141 -0.514469 14 C d 1 96 0.506033 9 C d -1 172 -0.506033 17 C d -1 30 -0.495134 3 C d -1 238 0.495134 23 C d -1 49 -0.439353 5 C d -1 219 0.439353 21 C d -1 Vector 218 Occ=0.000000D+00 E= 2.266948D+00 Symmetry=b MO Center= 3.2D-11, 8.3D-11, 5.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.490538 7 C d -1 191 0.490538 19 C d -1 98 -0.425094 9 C d 1 174 -0.425094 17 C d 1 117 0.367027 11 C d 1 155 0.367027 15 C d 1 49 -0.360004 5 C d -1 219 -0.360004 21 C d -1 16 0.351726 2 C d -1 139 0.351726 14 C d -1 Vector 219 Occ=0.000000D+00 E= 2.369099D+00 Symmetry=b MO Center= -4.3D-12, 4.2D-11, 3.2D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.940837 5 C s 211 -0.940837 21 C s 4 0.689551 1 H py 127 0.689551 13 H py 1 -0.630837 1 H s 124 0.630837 13 H s 34 -0.554007 4 H s 36 -0.556646 4 H px 242 0.554007 24 H s 244 -0.556646 24 H px Vector 220 Occ=0.000000D+00 E= 2.369485D+00 Symmetry=a MO Center= 4.9D-12, -4.3D-12, -1.2D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.117371 9 C s 164 1.117371 17 C s 41 1.011844 5 C s 211 1.011844 21 C s 65 -0.818455 7 C py 188 0.818455 19 C py 74 -0.658370 8 N s 197 -0.658370 20 N s 4 0.648834 1 H py 127 -0.648834 13 H py Vector 221 Occ=0.000000D+00 E= 2.395537D+00 Symmetry=a MO Center= -2.8D-10, 1.4D-10, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.804479 9 C s 164 2.804479 17 C s 60 -1.924384 7 C s 183 -1.924384 19 C s 65 -1.750390 7 C py 188 1.750390 19 C py 8 -1.560026 2 C s 131 -1.560026 14 C s 74 -1.104187 8 N s 197 -1.104187 20 N s Vector 222 Occ=0.000000D+00 E= 2.403669D+00 Symmetry=b MO Center= 4.8D-09, -8.8D-09, -7.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 3.963583 9 C s 164 -3.963583 17 C s 22 2.499947 3 C s 230 -2.499947 23 C s 60 -2.419225 7 C s 183 2.419225 19 C s 107 -1.518115 11 C s 145 1.518115 15 C s 8 -1.459480 2 C s 131 1.459480 14 C s Vector 223 Occ=0.000000D+00 E= 2.407554D+00 Symmetry=a MO Center= -7.9D-11, -1.4D-09, -5.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.604846 8 N d -1 205 -0.604846 20 N d -1 68 0.569558 7 C d -1 191 -0.569558 19 C d -1 98 -0.290559 9 C d 1 174 0.290559 17 C d 1 51 0.288217 5 C d 1 221 -0.288217 21 C d 1 84 0.275710 8 N d 1 207 -0.275710 20 N d 1 Vector 224 Occ=0.000000D+00 E= 2.413759D+00 Symmetry=b MO Center= -1.0D-09, 6.4D-09, 3.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.760425 9 C s 164 -0.760425 17 C s 53 0.574670 6 H s 223 -0.574670 22 H s 45 0.530944 5 C px 100 -0.529297 10 H s 215 0.530944 21 C px 119 -0.527928 12 H s 157 0.527928 16 H s 176 0.529297 18 H s Vector 225 Occ=0.000000D+00 E= 2.422990D+00 Symmetry=a MO Center= -9.2D-10, 2.1D-09, 1.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.697526 3 C s 230 1.697526 23 C s 8 -1.345914 2 C s 131 -1.345914 14 C s 60 -1.087867 7 C s 183 -1.087867 19 C s 88 0.831497 9 C s 164 0.831497 17 C s 92 -0.756581 9 C px 168 0.756581 17 C px Vector 226 Occ=0.000000D+00 E= 2.423302D+00 Symmetry=b MO Center= -1.4D-11, 8.7D-10, 1.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.400597 5 C s 211 -3.400597 21 C s 107 3.034592 11 C s 145 -3.034592 15 C s 8 -2.340620 2 C s 131 2.340620 14 C s 60 -1.584512 7 C s 183 1.584512 19 C s 88 -1.344076 9 C s 164 1.344076 17 C s Vector 227 Occ=0.000000D+00 E= 2.444369D+00 Symmetry=a MO Center= -5.2D-10, -4.8D-09, -1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 4.016893 9 C s 164 4.016893 17 C s 107 -3.914639 11 C s 145 -3.914639 15 C s 41 -2.605846 5 C s 211 -2.605846 21 C s 8 1.524960 2 C s 64 -1.528312 7 C px 131 1.524960 14 C s 187 1.528312 19 C px Vector 228 Occ=0.000000D+00 E= 2.488317D+00 Symmetry=a MO Center= -1.1D-09, 5.9D-09, 1.4D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.337006 3 C s 230 3.337006 23 C s 8 -2.847471 2 C s 131 -2.847471 14 C s 88 -2.224107 9 C s 164 -2.224107 17 C s 64 2.107195 7 C px 187 -2.107195 19 C px 107 1.721425 11 C s 145 1.721425 15 C s Vector 229 Occ=0.000000D+00 E= 2.514225D+00 Symmetry=b MO Center= -1.2D-09, -3.5D-09, -1.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.738622 3 C s 230 -1.738622 23 C s 8 -1.240012 2 C s 131 1.240012 14 C s 79 -0.980547 8 N py 202 -0.980547 20 N py 60 0.896751 7 C s 183 -0.896751 19 C s 26 0.755971 3 C px 234 0.755971 23 C px Vector 230 Occ=0.000000D+00 E= 2.540004D+00 Symmetry=a MO Center= 5.8D-10, -4.2D-10, 1.1D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.383381 5 C s 211 1.383381 21 C s 22 -0.929348 3 C s 230 -0.929348 23 C s 64 0.852526 7 C px 187 -0.852526 19 C px 8 -0.737324 2 C s 131 -0.737324 14 C s 52 0.629578 5 C d 2 222 0.629578 21 C d 2 Vector 231 Occ=0.000000D+00 E= 2.600761D+00 Symmetry=b MO Center= -1.5D-12, -3.7D-11, -4.6D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.708178 8 N d 1 207 0.708178 20 N d 1 82 -0.605498 8 N d -1 205 -0.605498 20 N d -1 80 0.343544 8 N pz 203 -0.343544 20 N pz 70 -0.307649 7 C d 1 193 -0.307649 19 C d 1 51 -0.215877 5 C d 1 221 -0.215877 21 C d 1 Vector 232 Occ=0.000000D+00 E= 2.626358D+00 Symmetry=b MO Center= 1.4D-10, 5.4D-10, 1.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.489440 3 C s 230 -4.489440 23 C s 107 4.146716 11 C s 145 -4.146716 15 C s 88 -4.031944 9 C s 164 4.031944 17 C s 41 -3.353030 5 C s 211 3.353030 21 C s 8 -2.428886 2 C s 131 2.428886 14 C s Vector 233 Occ=0.000000D+00 E= 2.650527D+00 Symmetry=a MO Center= -1.4D-09, 1.0D-08, 4.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 2.069677 11 C s 145 2.069677 15 C s 88 -1.548960 9 C s 164 -1.548960 17 C s 22 1.515886 3 C s 230 1.515886 23 C s 41 -1.339068 5 C s 211 -1.339068 21 C s 27 -1.052481 3 C py 235 1.052481 23 C py Vector 234 Occ=0.000000D+00 E= 2.678375D+00 Symmetry=b MO Center= -2.2D-09, 1.0D-08, 3.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -6.518180 3 C s 230 6.518180 23 C s 8 6.409625 2 C s 41 6.401299 5 C s 131 -6.409625 14 C s 211 -6.401299 21 C s 107 -6.310434 11 C s 145 6.310433 15 C s 88 6.127528 9 C s 164 -6.127528 17 C s Vector 235 Occ=0.000000D+00 E= 2.692856D+00 Symmetry=a MO Center= -4.6D-11, -7.7D-09, -7.1D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -7.319398 7 C s 183 -7.319398 19 C s 41 7.169221 5 C s 211 7.169221 21 C s 8 6.697664 2 C s 131 6.697664 14 C s 107 -6.546998 11 C s 145 -6.546998 15 C s 22 -6.308902 3 C s 230 -6.308902 23 C s Vector 236 Occ=0.000000D+00 E= 2.709585D+00 Symmetry=b MO Center= 1.5D-09, 3.6D-09, 1.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.625014 5 C s 211 -3.625014 21 C s 60 -3.475990 7 C s 183 3.475990 19 C s 107 -3.265734 11 C s 145 3.265734 15 C s 8 3.012192 2 C s 131 -3.012192 14 C s 22 -2.824897 3 C s 230 2.824897 23 C s Vector 237 Occ=0.000000D+00 E= 2.732945D+00 Symmetry=a MO Center= 2.3D-09, -2.6D-08, -4.3D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.839901 7 C s 183 3.839901 19 C s 88 -3.534415 9 C s 164 -3.534415 17 C s 22 3.454216 3 C s 230 3.454216 23 C s 8 -3.283851 2 C s 131 -3.283851 14 C s 107 3.149785 11 C s 145 3.149785 15 C s Vector 238 Occ=0.000000D+00 E= 2.778510D+00 Symmetry=b MO Center= -1.9D-10, 1.5D-08, 7.5D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 6.338246 7 C s 183 -6.338246 19 C s 8 -4.311128 2 C s 131 4.311128 14 C s 74 -4.203774 8 N s 197 4.203774 20 N s 41 -3.825934 5 C s 211 3.825934 21 C s 88 -3.793610 9 C s 164 3.793610 17 C s Vector 239 Occ=0.000000D+00 E= 2.832279D+00 Symmetry=b MO Center= 1.1D-09, -2.6D-08, 7.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.992851 8 N s 197 -3.992851 20 N s 60 -2.354474 7 C s 183 2.354474 19 C s 78 -1.227215 8 N px 201 -1.227215 20 N px 93 -1.060349 9 C py 169 -1.060349 17 C py 65 0.939996 7 C py 188 0.939996 19 C py Vector 240 Occ=0.000000D+00 E= 2.837727D+00 Symmetry=a MO Center= -4.3D-10, 2.8D-08, -8.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.379136 2 C s 131 1.379136 14 C s 107 -1.233560 11 C s 145 -1.233560 15 C s 22 -1.111928 3 C s 230 -1.111928 23 C s 88 0.836391 9 C s 164 0.836391 17 C s 71 -0.781074 7 C d 2 194 -0.781074 19 C d 2 Vector 241 Occ=0.000000D+00 E= 2.887499D+00 Symmetry=a MO Center= -2.5D-10, -3.0D-08, 3.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.688145 9 C s 164 1.688145 17 C s 64 -1.067371 7 C px 187 1.067371 19 C px 107 -0.976711 11 C s 145 -0.976711 15 C s 60 -0.756521 7 C s 183 -0.756521 19 C s 100 -0.727374 10 H s 176 -0.727374 18 H s Vector 242 Occ=0.000000D+00 E= 2.891525D+00 Symmetry=b MO Center= -6.8D-10, 2.6D-08, -2.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.402562 9 C s 164 -1.402562 17 C s 107 -0.967020 11 C s 145 0.967020 15 C s 64 -0.831934 7 C px 187 -0.831934 19 C px 65 -0.826793 7 C py 114 -0.825137 11 C d -2 152 0.825137 15 C d -2 188 -0.826793 19 C py Vector 243 Occ=0.000000D+00 E= 3.143660D+00 Symmetry=b MO Center= -1.4D-09, -9.8D-09, 2.2D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.802827 8 N s 197 -3.802827 20 N s 60 -2.263669 7 C s 183 2.263669 19 C s 78 -1.758609 8 N px 201 -1.758609 20 N px 79 -1.423245 8 N py 202 -1.423245 20 N py 8 1.302219 2 C s 131 -1.302219 14 C s Vector 244 Occ=0.000000D+00 E= 3.148744D+00 Symmetry=a MO Center= 1.1D-09, 1.1D-08, -4.6D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.259603 3 C s 230 1.259603 23 C s 88 -1.230221 9 C s 164 -1.230221 17 C s 64 0.906943 7 C px 187 -0.906943 19 C px 85 0.873168 8 N d 2 208 0.873168 20 N d 2 46 -0.825620 5 C py 216 0.825620 21 C py Vector 245 Occ=0.000000D+00 E= 3.577272D+00 Symmetry=a MO Center= 7.9D-10, -1.7D-07, 2.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.887746 9 C s 164 1.887746 17 C s 107 -1.829771 11 C s 145 -1.829772 15 C s 22 -1.709601 3 C s 230 -1.709601 23 C s 8 1.659406 2 C s 131 1.659406 14 C s 60 -1.481849 7 C s 183 -1.481849 19 C s Vector 246 Occ=0.000000D+00 E= 3.602406D+00 Symmetry=b MO Center= -7.4D-10, 1.7D-07, -6.8D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.821873 3 C s 230 -1.821873 23 C s 107 1.807102 11 C s 145 -1.807102 15 C s 8 -1.649934 2 C s 131 1.649933 14 C s 41 -1.632576 5 C s 211 1.632576 21 C s 60 1.483458 7 C s 183 -1.483458 19 C s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.00002484 moments of inertia (a.u.) ------------------ 6197.660136736570 0.000000000000 0.000000000000 0.000000000000 662.328996096331 0.000000000000 0.000000000000 0.000000000000 6859.971556793411 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -48.000000 -48.000000 96.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 0.000609 0.000305 0.000305 0.000000 2 2 0 0 -54.810706 -225.606508 -225.606508 396.402310 2 1 1 0 -0.024282 0.775503 0.775503 -1.575289 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -47.414445 -1710.753435 -1710.753435 3374.092424 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 0 2 -63.680401 -31.842851 -31.842851 0.005301 NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 492 Alpha orbitals : 246 Beta orbitals : 246 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 246 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.20 Slater Exchange Functional 0.80 local Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets No. of electrons : 96 Alpha electrons : 48 Beta electrons : 48 No. of roots : 5 Max subspacesize : 5000 Max iterations : 100 Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 Memory Information ------------------ Available GA space size is 26153884 doubles Available MA space size is 26196900 doubles Length of a trial vector is 9504 Algorithm : Incore multiple tensor contraction Max subspace size reduced from 5000 to 553 Estimated peak GA usage is 23780592 doubles Estimated peak MA usage is 18000 doubles 5 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 48 49 b -0.230 -0.086 3.920 2 1 47 49 b -0.233 -0.086 3.994 3 1 46 49 b -0.261 -0.086 4.762 4 1 45 49 a -0.261 -0.086 4.767 5 1 44 49 a -0.279 -0.086 5.248 -------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 5 0 0.29E+00 0.10+100 265.1 2 15 0 0.12E+00 0.30E-01 432.6 3 25 0 0.30E-01 0.41E-02 433.1 4 35 0 0.12E-01 0.39E-03 441.4 5 45 0 0.35E-02 0.49E-04 447.1 6 54 1 0.13E-02 0.69E-05 404.3 7 62 1 0.50E-03 0.12E-05 373.3 8 68 4 0.30E-03 0.11E-06 322.0 9 70 5 0.95E-04 0.47E-07 189.7 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state a -572.799238808831 a.u. ---------------------------------------------------------------------------- Root 1 singlet b 0.093205143 a.u. 2.5362 eV ---------------------------------------------------------------------------- Transition Moments X 0.00012 Y -0.00647 Z -0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ -0.51967 Transition Moments YY 0.00000 YZ -0.02961 ZZ -0.00000 Dipole Oscillator Strength 0.0000025987 Electric Quadrupole 0.0000000012 Magnetic Dipole 0.0000006574 Total Oscillator Strength 0.0000032572 Occ. 48 a --- Virt. 49 b 0.99573 X Occ. 48 a --- Virt. 49 b -0.05509 Y Occ. 48 a --- Virt. 53 b -0.10469 X ---------------------------------------------------------------------------- Root 2 singlet b 0.138157354 a.u. 3.7595 eV ---------------------------------------------------------------------------- Transition Moments X -0.13610 Y 2.90485 Z -0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ -0.01008 Transition Moments YY 0.00000 YZ 0.00377 ZZ -0.00000 Dipole Oscillator Strength 0.7789013288 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.7789013288 Occ. 46 a --- Virt. 49 b 0.09170 X Occ. 47 a --- Virt. 49 b -0.99467 X Occ. 47 a --- Virt. 49 b 0.10421 Y ---------------------------------------------------------------------------- Root 3 singlet b 0.150760457 a.u. 4.1024 eV ---------------------------------------------------------------------------- Transition Moments X -0.42602 Y -0.56182 Z 0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.00227 Transition Moments YY -0.00000 YZ 0.00772 ZZ 0.00000 Dipole Oscillator Strength 0.0499653340 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0499653340 Occ. 44 b --- Virt. 51 a -0.10237 X Occ. 46 a --- Virt. 49 b 0.96246 X Occ. 47 a --- Virt. 49 b 0.08122 X Occ. 47 a --- Virt. 50 b 0.23408 X ---------------------------------------------------------------------------- Root 4 singlet a 0.150772986 a.u. 4.1027 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y -0.00000 Z -0.00185 Transition Moments XX 0.22343 XY 2.42615 XZ -0.00000 Transition Moments YY 1.20748 YZ 0.00000 ZZ -0.03589 Dipole Oscillator Strength 0.0000003431 Electric Quadrupole 0.0000001153 Magnetic Dipole 0.0000009050 Total Oscillator Strength 0.0000013634 Occ. 44 b --- Virt. 50 b -0.09968 X Occ. 45 b --- Virt. 49 b -0.97001 X Occ. 47 a --- Virt. 51 a 0.21632 X ---------------------------------------------------------------------------- Root 5 singlet a 0.176669275 a.u. 4.8074 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y -0.00000 Z -0.00095 Transition Moments XX 0.02657 XY 0.96503 XZ 0.00000 Transition Moments YY -6.75220 YZ 0.00000 ZZ -0.09382 Dipole Oscillator Strength 0.0000001069 Electric Quadrupole 0.0000004693 Magnetic Dipole 0.0000003321 Total Oscillator Strength 0.0000009083 Occ. 44 b --- Virt. 49 b 0.94691 X Occ. 45 b --- Virt. 50 b -0.09080 X Occ. 46 a --- Virt. 51 a 0.07458 X Occ. 47 a --- Virt. 52 a -0.27867 X Occ. 48 a --- Virt. 54 a -0.05190 X Target root = 1 Target symmetry = none Ground state energy = -572.799238808831 Excitation energy = 0.093205143287 Excited state energy = -572.706033665544 stored tddft:energy -572.70603366554440 Task times cpu: 3810.2s wall: 3821.2s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1106 1106 1.43e+07 2.33e+06 1.16e+07 380 0 4944 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 2.24e+10 1.90e+09 2.93e+10 4.84e+05 0.00e+00 3.96e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 163691136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 21 53 current total bytes 0 0 maximum total bytes 17636984 22525784 maximum total K-bytes 17637 22526 maximum total M-bytes 18 23 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 3810.3s wall: 3822.7s [0] ARMCI Warning: Freed 1 leaked allocations