argument 1 = azo-oh_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 13:12:32 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-oh_excit.nw prefix = azoohexcit. data base = ./azoohexcit.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 13107196 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 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) CS 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 C 6.0000 1.10739497 -2.76971497 0.00000000 2 C 6.0000 -0.19041341 -2.22453386 0.00000000 3 C 6.0000 -1.30313610 -3.07939195 0.00000000 4 C 6.0000 -1.12856312 -4.46453091 0.00000000 5 H 1.0000 -1.99939033 -5.12376882 0.00000000 6 C 6.0000 0.16111663 -5.00373210 0.00000000 7 H 1.0000 0.30211276 -6.08702491 0.00000000 8 H 1.0000 -2.29739093 -2.62847608 0.00000000 9 N 7.0000 -0.48486215 -0.83586660 0.00000000 10 N 7.0000 0.52468451 -0.08260927 0.00000000 11 C 6.0000 0.24030745 1.30109676 0.00000000 12 C 6.0000 1.35330362 2.15932814 0.00000000 13 C 6.0000 1.19353477 3.54075213 0.00000000 14 H 1.0000 2.05081973 4.21543167 0.00000000 15 C 6.0000 -0.09822412 4.08671704 0.00000000 16 C 6.0000 -1.21972394 3.23642534 0.00000000 17 H 1.0000 -2.22595127 3.66754841 0.00000000 18 O 8.0000 -0.20888416 5.44282321 0.00000000 19 H 1.0000 -1.14782849 5.68161316 0.00000000 20 H 1.0000 2.34802992 1.70961362 0.00000000 21 C 6.0000 -1.05272772 1.85775878 0.00000000 22 H 1.0000 -1.91056797 1.18527637 0.00000000 23 H 1.0000 1.95932519 -2.08980044 0.00000000 24 C 6.0000 1.27549475 -4.15166126 0.00000000 25 H 1.0000 2.28297556 -4.57474633 0.00000000 Atomic Mass ----------- C 12.000000 H 1.007825 N 14.003070 O 15.994910 Effective nuclear repulsion energy (a.u.) 843.9962203365 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name Cs Group number 2 Group order 2 No. of unique centers 25 Symmetry unique atoms 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.40767 2 Stretch 1 23 1.08999 3 Stretch 1 24 1.39213 4 Stretch 2 3 1.40319 5 Stretch 2 9 1.41954 6 Stretch 3 4 1.39610 7 Stretch 3 8 1.09173 8 Stretch 4 5 1.09222 9 Stretch 4 6 1.39786 10 Stretch 6 7 1.09243 11 Stretch 6 24 1.40281 12 Stretch 9 10 1.25960 13 Stretch 10 11 1.41263 14 Stretch 11 12 1.40546 15 Stretch 11 21 1.40777 16 Stretch 12 13 1.39063 17 Stretch 12 20 1.09166 18 Stretch 13 14 1.09093 19 Stretch 13 15 1.40240 20 Stretch 15 16 1.40739 21 Stretch 15 18 1.36061 22 Stretch 16 17 1.09470 23 Stretch 16 21 1.38874 24 Stretch 18 19 0.96883 25 Stretch 21 22 1.09001 26 Stretch 24 25 1.09271 27 Bend 1 2 3 119.68022 28 Bend 1 2 9 124.75773 29 Bend 1 24 6 120.46671 30 Bend 1 24 25 119.71504 31 Bend 2 1 23 118.62087 32 Bend 2 1 24 119.72160 33 Bend 2 3 4 120.35028 34 Bend 2 3 8 118.07113 35 Bend 2 9 10 114.75637 36 Bend 3 2 9 115.56205 37 Bend 3 4 5 119.94335 38 Bend 3 4 6 119.87255 39 Bend 4 3 8 121.57859 40 Bend 4 6 7 120.10493 41 Bend 4 6 24 119.90863 42 Bend 5 4 6 120.18409 43 Bend 6 24 25 119.81825 44 Bend 7 6 24 119.98644 45 Bend 9 10 11 115.11425 46 Bend 10 11 12 116.02219 47 Bend 10 11 21 124.90589 48 Bend 11 12 13 121.03857 49 Bend 11 12 20 118.03652 50 Bend 11 21 16 120.19879 51 Bend 11 21 22 118.61395 52 Bend 12 11 21 119.07192 53 Bend 12 13 14 121.60535 54 Bend 12 13 15 119.50871 55 Bend 13 12 20 120.92491 56 Bend 13 15 16 119.92009 57 Bend 13 15 18 117.57654 58 Bend 14 13 15 118.88594 59 Bend 15 16 17 119.63860 60 Bend 15 16 21 120.26193 61 Bend 15 18 19 108.93390 62 Bend 16 15 18 122.50337 63 Bend 16 21 22 121.18726 64 Bend 17 16 21 120.09947 65 Bend 23 1 24 121.65754 66 Torsion 1 2 3 4 0.00000 67 Torsion 1 2 3 8 180.00000 68 Torsion 1 2 9 10 0.00000 69 Torsion 1 24 6 4 0.00000 70 Torsion 1 24 6 7 180.00000 71 Torsion 2 1 24 6 -0.00000 72 Torsion 2 1 24 25 180.00000 73 Torsion 2 3 4 5 180.00000 74 Torsion 2 3 4 6 0.00000 75 Torsion 2 9 10 11 180.00000 76 Torsion 3 2 1 23 180.00000 77 Torsion 3 2 1 24 0.00000 78 Torsion 3 2 9 10 180.00000 79 Torsion 3 4 6 7 180.00000 80 Torsion 3 4 6 24 0.00000 81 Torsion 4 3 2 9 180.00000 82 Torsion 4 6 24 25 180.00000 83 Torsion 5 4 3 8 0.00000 84 Torsion 5 4 6 7 0.00000 85 Torsion 5 4 6 24 180.00000 86 Torsion 6 4 3 8 180.00000 87 Torsion 6 24 1 23 180.00000 88 Torsion 7 6 24 25 0.00000 89 Torsion 8 3 2 9 0.00000 90 Torsion 9 2 1 23 0.00000 91 Torsion 9 2 1 24 180.00000 92 Torsion 9 10 11 12 180.00000 93 Torsion 9 10 11 21 0.00000 94 Torsion 10 11 12 13 180.00000 95 Torsion 10 11 12 20 0.00000 96 Torsion 10 11 21 16 180.00000 97 Torsion 10 11 21 22 0.00000 98 Torsion 11 12 13 14 180.00000 99 Torsion 11 12 13 15 0.00000 100 Torsion 11 21 16 15 0.00000 101 Torsion 11 21 16 17 180.00000 102 Torsion 12 11 21 16 -0.00000 103 Torsion 12 11 21 22 180.00000 104 Torsion 12 13 15 16 0.00000 105 Torsion 12 13 15 18 180.00000 106 Torsion 13 12 11 21 0.00000 107 Torsion 13 15 16 17 180.00000 108 Torsion 13 15 16 21 0.00000 109 Torsion 13 15 18 19 180.00000 110 Torsion 14 13 12 20 0.00000 111 Torsion 14 13 15 16 180.00000 112 Torsion 14 13 15 18 -0.00000 113 Torsion 15 13 12 20 180.00000 114 Torsion 15 16 21 22 180.00000 115 Torsion 16 15 18 19 0.00000 116 Torsion 17 16 15 18 0.00000 117 Torsion 17 16 21 22 -0.00000 118 Torsion 18 15 16 21 180.00000 119 Torsion 20 12 11 21 180.00000 120 Torsion 23 1 24 25 0.00000 XYZ format geometry ------------------- 25 geometry C 1.10739497 -2.76971497 0.00000000 C -0.19041341 -2.22453386 0.00000000 C -1.30313610 -3.07939195 0.00000000 C -1.12856312 -4.46453091 0.00000000 H -1.99939033 -5.12376882 0.00000000 C 0.16111663 -5.00373210 0.00000000 H 0.30211276 -6.08702491 0.00000000 H -2.29739093 -2.62847608 0.00000000 N -0.48486215 -0.83586660 0.00000000 N 0.52468451 -0.08260927 0.00000000 C 0.24030745 1.30109676 0.00000000 C 1.35330362 2.15932814 0.00000000 C 1.19353477 3.54075213 0.00000000 H 2.05081973 4.21543167 0.00000000 C -0.09822412 4.08671704 0.00000000 C -1.21972394 3.23642534 0.00000000 H -2.22595127 3.66754841 0.00000000 O -0.20888416 5.44282321 0.00000000 H -1.14782849 5.68161316 0.00000000 H 2.34802992 1.70961362 0.00000000 C -1.05272772 1.85775878 0.00000000 H -1.91056797 1.18527637 0.00000000 H 1.95932519 -2.08980044 0.00000000 C 1.27549475 -4.15166126 0.00000000 H 2.28297556 -4.57474633 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.66011 | 1.40767 3 C | 2 C | 2.65164 | 1.40319 4 C | 3 C | 2.63824 | 1.39610 5 H | 4 C | 2.06399 | 1.09222 6 C | 4 C | 2.64157 | 1.39786 7 H | 6 C | 2.06439 | 1.09243 8 H | 3 C | 2.06306 | 1.09173 9 N | 2 C | 2.68254 | 1.41954 10 N | 9 N | 2.38029 | 1.25960 11 C | 10 N | 2.66948 | 1.41263 12 C | 11 C | 2.65594 | 1.40546 13 C | 12 C | 2.62791 | 1.39063 14 H | 13 C | 2.06156 | 1.09093 15 C | 13 C | 2.65015 | 1.40240 16 C | 15 C | 2.65959 | 1.40739 17 H | 16 C | 2.06868 | 1.09470 18 O | 15 C | 2.57119 | 1.36061 19 H | 18 O | 1.83083 | 0.96883 20 H | 12 C | 2.06294 | 1.09166 21 C | 11 C | 2.66030 | 1.40777 21 C | 16 C | 2.62435 | 1.38874 22 H | 21 C | 2.05982 | 1.09001 23 H | 1 C | 2.05977 | 1.08999 24 C | 1 C | 2.63075 | 1.39213 24 C | 6 C | 2.65092 | 1.40281 25 H | 24 C | 2.06493 | 1.09271 ------------------------------------------------------------------------------ number of included internuclear distances: 26 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 23 H | 118.62 2 C | 1 C | 24 C | 119.72 23 H | 1 C | 24 C | 121.66 1 C | 2 C | 3 C | 119.68 1 C | 2 C | 9 N | 124.76 3 C | 2 C | 9 N | 115.56 2 C | 3 C | 4 C | 120.35 2 C | 3 C | 8 H | 118.07 4 C | 3 C | 8 H | 121.58 3 C | 4 C | 5 H | 119.94 3 C | 4 C | 6 C | 119.87 5 H | 4 C | 6 C | 120.18 4 C | 6 C | 7 H | 120.10 4 C | 6 C | 24 C | 119.91 7 H | 6 C | 24 C | 119.99 2 C | 9 N | 10 N | 114.76 9 N | 10 N | 11 C | 115.11 10 N | 11 C | 12 C | 116.02 10 N | 11 C | 21 C | 124.91 12 C | 11 C | 21 C | 119.07 11 C | 12 C | 13 C | 121.04 11 C | 12 C | 20 H | 118.04 13 C | 12 C | 20 H | 120.92 12 C | 13 C | 14 H | 121.61 12 C | 13 C | 15 C | 119.51 14 H | 13 C | 15 C | 118.89 13 C | 15 C | 16 C | 119.92 13 C | 15 C | 18 O | 117.58 16 C | 15 C | 18 O | 122.50 15 C | 16 C | 17 H | 119.64 15 C | 16 C | 21 C | 120.26 17 H | 16 C | 21 C | 120.10 15 C | 18 O | 19 H | 108.93 11 C | 21 C | 16 C | 120.20 11 C | 21 C | 22 H | 118.61 16 C | 21 C | 22 H | 121.19 1 C | 24 C | 6 C | 120.47 1 C | 24 C | 25 H | 119.72 6 C | 24 C | 25 H | 119.82 ------------------------------------------------------------------------------ number of included internuclear angles: 39 ============================================================================== 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) ----- 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 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 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 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.17200000E+04 0.000710 1 S 1.75900000E+03 0.005470 1 S 4.00800000E+02 0.027837 1 S 1.13700000E+02 0.104800 1 S 3.70300000E+01 0.283062 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 2 S 1.13700000E+02 -0.025716 2 S 3.70300000E+01 -0.070924 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 3 S 3.02300000E-01 1.000000 4 P 1.77000000E+01 0.043018 4 P 3.85400000E+00 0.228913 4 P 1.04600000E+00 0.508728 5 P 2.75300000E-01 1.000000 6 D 1.18500000E+00 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p N cc-pVDZ 6 14 3s2p1d O cc-pVDZ 6 14 3s2p1d Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p N cc-pVDZ 6 14 3s2p1d O cc-pVDZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a' 190 a" 70 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 25 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 260 number of shells: 120 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 16.0 434 H 0.35 45 15.0 434 N 0.65 49 15.0 434 O 0.60 49 12.0 434 Grid pruning is: on Number of quadrature shells: 1185 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: -640.35026070 Non-variational initial energy ------------------------------ Total energy = -650.307052 1-e energy = -2540.758105 2-e energy = 1046.454833 HOMO = -0.232122 LUMO = -0.095950 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a' 2 a" Orbital symmetries: 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' 16 a' 17 a' 18 a' 19 a' 20 a' 21 a' 22 a' 23 a' 24 a' 25 a' 26 a' 27 a' 28 a' 29 a' 30 a' 31 a' 32 a' 33 a' 34 a' 35 a" 36 a' 37 a" 38 a' 39 a' 40 a' 41 a" 42 a' 43 a' 44 a" 45 a' 46 a' 47 a' 48 a" 49 a" 50 a" 51 a' 52 a" 53 a" 54 a" 55 a" 56 a" 57 a" 58 a' 59 a' 60 a' 61 a' 62 a' Time after variat. SCF: 27.5 Time prior to 1st pass: 27.5 Grid_pts file = ./azoohexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 186 Max. recs in file = 10375689 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Memory utilization after 1st SCF pass: Heap Space remaining (MW): 10.78 10782476 Stack Space remaining (MW): 13.11 13105012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -647.8598782560 -1.49D+03 6.28D-03 1.44D+00 145.2 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 2 -647.9634489982 -1.04D-01 3.73D-03 5.87D-01 255.5 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 3 -647.9975124841 -3.41D-02 1.64D-03 2.69D-01 364.6 !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 4 -648.0264623307 -2.89D-02 3.63D-04 9.45D-03 490.4 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 5 -648.0273850540 -9.23D-04 1.47D-04 2.33D-03 616.9 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging Resetting Diis d= 0,ls=0.0,diis 6 -648.0276567542 -2.72D-04 4.98D-05 1.27D-04 737.1 d= 0,ls=0.0,diis 7 -648.0276700229 -1.33D-05 4.58D-05 2.56D-05 854.6 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 8 -648.0276573607 1.27D-05 3.23D-05 1.25D-04 978.1 d= 0,ls=0.0,diis 9 -648.0276732477 -1.59D-05 3.29D-06 1.27D-06 1106.7 d= 0,ls=0.0,diis 10 -648.0276733860 -1.38D-07 8.87D-07 6.64D-08 1226.2 Total DFT energy = -648.027673386000 One electron energy = -2551.707594599643 Coulomb energy = 1150.934964804212 Exchange-Corr. energy = -91.251263927104 Nuclear repulsion energy = 843.996220336535 Numeric. integr. density = 103.999921093931 Total iterative time = 1198.7s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a' 44.0 44.0 a" 8.0 8.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918570D+01 Symmetry=a' MO Center= -2.1D-01, 5.4D+00, 1.7D-14, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.004348 18 O s Vector 2 Occ=2.000000D+00 E=-1.436924D+01 Symmetry=a' MO Center= 5.2D-01, -8.5D-02, 1.7D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.004271 10 N s 86 0.059530 9 N s 102 -0.029038 10 N s Vector 3 Occ=2.000000D+00 E=-1.436591D+01 Symmetry=a' MO Center= -4.8D-01, -8.3D-01, 6.0D-14, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.004245 9 N s 100 -0.059491 10 N s 88 -0.029207 9 N s Vector 4 Occ=2.000000D+00 E=-1.026345D+01 Symmetry=a' MO Center= -9.8D-02, 4.1D+00, -2.1D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 1.006571 15 C s 163 -0.025742 15 C s Vector 5 Occ=2.000000D+00 E=-1.021553D+01 Symmetry=a' MO Center= -1.9D-01, -2.2D+00, -2.5D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006582 2 C s Vector 6 Occ=2.000000D+00 E=-1.021406D+01 Symmetry=a' MO Center= 2.4D-01, 1.3D+00, 6.4D-13, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.006438 11 C s Vector 7 Occ=2.000000D+00 E=-1.020209D+01 Symmetry=a' MO Center= -1.2D+00, 3.2D+00, -7.8D-14, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.994823 16 C s 218 0.153410 21 C s Vector 8 Occ=2.000000D+00 E=-1.020053D+01 Symmetry=a' MO Center= 1.3D+00, 2.2D+00, 4.5D-13, r^2= 4.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.004476 12 C s 218 -0.048533 21 C s 142 0.042571 13 C s Vector 9 Occ=2.000000D+00 E=-1.020042D+01 Symmetry=a' MO Center= -1.1D+00, 1.9D+00, 2.0D-13, r^2= 8.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 0.993727 21 C s 175 -0.154117 16 C s 128 0.049142 12 C s 220 -0.025236 21 C s Vector 10 Occ=2.000000D+00 E=-1.019650D+01 Symmetry=a' MO Center= 1.6D-01, -5.0D+00, 3.0D-13, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.988023 6 C s 242 0.139387 24 C s 43 0.130636 4 C s Vector 11 Occ=2.000000D+00 E=-1.019490D+01 Symmetry=a' MO Center= 1.2D+00, -4.2D+00, 6.0D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 0.976690 24 C s 43 -0.206696 4 C s 62 -0.111278 6 C s 1 0.058593 1 C s 29 -0.035061 3 C s Vector 12 Occ=2.000000D+00 E=-1.019477D+01 Symmetry=a' MO Center= 1.2D+00, 3.5D+00, 2.0D-13, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 1.005877 13 C s 128 -0.043788 12 C s Vector 13 Occ=2.000000D+00 E=-1.019472D+01 Symmetry=a' MO Center= -1.0D+00, -4.4D+00, 6.7D-14, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.963362 4 C s 242 0.190891 24 C s 62 -0.157048 6 C s 29 0.155211 3 C s Vector 14 Occ=2.000000D+00 E=-1.019323D+01 Symmetry=a' MO Center= -1.3D+00, -3.1D+00, 3.6D-14, r^2= 7.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.994019 3 C s 43 -0.159989 4 C s 31 -0.025538 3 C s Vector 15 Occ=2.000000D+00 E=-1.019080D+01 Symmetry=a' MO Center= 1.1D+00, -2.8D+00, -1.6D-13, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004975 1 C s 242 -0.060592 24 C s Vector 16 Occ=2.000000D+00 E=-1.076606D+00 Symmetry=a' MO Center= -3.2D-01, 5.2D+00, -5.5D-11, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.421445 18 O s 196 0.377019 18 O s 208 0.175240 19 H s 162 0.154148 15 C s 165 0.120937 15 C py 163 0.113945 15 C s 198 -0.088632 18 O py 197 -0.072292 18 O px 167 -0.036409 15 C px 176 0.036152 16 C s Vector 17 Occ=2.000000D+00 E=-1.027447D+00 Symmetry=a' MO Center= 2.3D-02, -4.5D-01, -1.7D-11, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.304184 10 N s 87 0.301158 9 N s 102 0.253208 10 N s 88 0.249884 9 N s 89 0.141933 9 N px 103 -0.142189 10 N px 115 0.092616 11 C s 16 0.090212 2 C s 118 -0.063591 11 C py 19 0.062216 2 C py Vector 18 Occ=2.000000D+00 E=-8.714526D-01 Symmetry=a' MO Center= 3.0D-02, 1.1D-01, 8.4D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.185285 11 C s 16 -0.163152 2 C s 129 0.141618 12 C s 219 0.137116 21 C s 30 -0.114595 3 C s 176 0.114168 16 C s 143 0.113343 13 C s 2 -0.108539 1 C s 116 0.108783 11 C s 17 -0.099765 2 C s Vector 19 Occ=2.000000D+00 E=-8.538481D-01 Symmetry=a' MO Center= -1.7D-03, -1.0D+00, 3.5D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.142883 4 C s 63 0.142263 6 C s 30 0.138540 3 C s 243 0.139225 24 C s 2 0.129862 1 C s 16 0.125762 2 C s 143 0.119533 13 C s 176 0.119358 16 C s 129 0.113081 12 C s 162 0.108677 15 C s Vector 20 Occ=2.000000D+00 E=-7.945124D-01 Symmetry=a' MO Center= 1.6D-02, -5.0D-01, 1.9D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.160943 9 N s 102 -0.158355 10 N s 63 -0.156912 6 C s 16 0.150250 2 C s 115 -0.150756 11 C s 87 0.139660 9 N s 162 0.140057 15 C s 101 -0.138279 10 N s 104 -0.127279 10 N py 90 -0.123359 9 N py Vector 21 Occ=2.000000D+00 E=-7.604940D-01 Symmetry=a' MO Center= 9.8D-03, 2.7D+00, -4.9D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -0.227212 16 C s 143 0.219499 13 C s 219 -0.215277 21 C s 129 0.208750 12 C s 164 0.137013 15 C px 220 -0.119358 21 C s 117 0.114950 11 C px 177 -0.113543 16 C s 130 0.109165 12 C s 144 0.106460 13 C s Vector 22 Occ=2.000000D+00 E=-7.501295D-01 Symmetry=a' MO Center= -1.1D-03, -3.3D+00, -2.1D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.229206 3 C s 243 -0.226824 24 C s 2 -0.203600 1 C s 44 0.195321 4 C s 18 -0.123862 2 C px 31 0.124102 3 C s 244 -0.120321 24 C s 65 -0.110113 6 C px 3 -0.109011 1 C s 45 0.101317 4 C s Vector 23 Occ=2.000000D+00 E=-7.397404D-01 Symmetry=a' MO Center= 4.3D-02, -5.9D-01, 3.5D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.174751 6 C s 16 0.169064 2 C s 162 -0.165321 15 C s 115 0.163497 11 C s 2 0.141464 1 C s 44 -0.132756 4 C s 64 -0.099576 6 C s 143 -0.097729 13 C s 116 0.097147 11 C s 17 0.095652 2 C s Vector 24 Occ=2.000000D+00 E=-6.779021D-01 Symmetry=a' MO Center= 5.6D-02, -1.3D-01, -6.2D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.178364 9 N s 102 -0.174947 10 N s 162 -0.166616 15 C s 63 0.158991 6 C s 118 0.156787 11 C py 19 0.154988 2 C py 87 0.154832 9 N s 101 -0.150279 10 N s 129 0.131228 12 C s 2 -0.118527 1 C s Vector 25 Occ=2.000000D+00 E=-6.333741D-01 Symmetry=a' MO Center= -2.6D-01, 2.9D+00, -1.8D-11, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 0.212610 15 C px 117 -0.189237 11 C px 219 0.187837 21 C s 176 -0.183716 16 C s 197 0.157431 18 O px 129 -0.153334 12 C s 189 -0.131560 17 H s 179 -0.124241 16 C py 146 0.120391 13 C py 232 0.119916 22 H s Vector 26 Occ=2.000000D+00 E=-6.181431D-01 Symmetry=a' MO Center= 4.4D-02, -9.1D-01, 2.2D-11, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.159129 2 C px 2 0.154657 1 C s 44 0.150925 4 C s 33 -0.147567 3 C py 198 0.128641 18 O py 246 0.129273 24 C py 90 0.124222 9 N py 104 -0.124159 10 N py 65 -0.122405 6 C px 132 0.121041 12 C py Vector 27 Occ=2.000000D+00 E=-6.042722D-01 Symmetry=a' MO Center= 4.1D-02, -2.1D+00, 1.4D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.183809 3 C s 243 0.183287 24 C s 18 -0.155651 2 C px 65 0.151370 6 C px 5 -0.146388 1 C py 47 0.144813 4 C py 256 0.135566 25 H s 81 0.134374 8 H s 244 0.132427 24 C s 31 0.109588 3 C s Vector 28 Occ=2.000000D+00 E=-5.679592D-01 Symmetry=a' MO Center= 9.8D-02, -8.5D-01, 2.4D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.160774 11 C py 4 0.149320 1 C px 19 0.136980 2 C py 16 -0.128264 2 C s 32 -0.127754 3 C px 46 -0.126775 4 C px 156 -0.122908 14 H s 57 0.121413 5 H s 144 -0.121874 13 C s 143 -0.121019 13 C s Vector 29 Occ=2.000000D+00 E=-5.538407D-01 Symmetry=a' MO Center= -1.4D-01, 3.3D+00, 2.3D-10, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 0.250273 15 C py 197 0.215528 18 O px 198 -0.214330 18 O py 208 -0.199848 19 H s 178 -0.189017 16 C px 221 -0.167201 21 C px 213 0.165339 20 H s 131 0.137960 12 C px 145 0.135151 13 C px 189 0.132131 17 H s Vector 30 Occ=2.000000D+00 E=-5.218484D-01 Symmetry=a' MO Center= 1.5D-01, -1.4D+00, -4.3D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.179991 10 N py 90 -0.171476 9 N py 66 -0.156034 6 C py 19 0.149336 2 C py 118 -0.146887 11 C py 245 0.144758 24 C px 4 0.135976 1 C px 57 0.132616 5 H s 47 -0.129451 4 C py 237 0.129337 23 H s Vector 31 Occ=2.000000D+00 E=-4.967321D-01 Symmetry=a' MO Center= -2.4D-01, 1.2D+00, -1.3D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 -0.240848 21 C py 179 0.230375 16 C py 164 -0.164146 15 C px 102 -0.153842 10 N s 197 -0.146496 18 O px 117 -0.142749 11 C px 89 -0.141726 9 N px 104 0.127305 10 N py 145 0.126950 13 C px 196 -0.123321 18 O s Vector 32 Occ=2.000000D+00 E=-4.879093D-01 Symmetry=a' MO Center= -6.3D-03, -1.5D+00, 8.8D-26, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 -0.212449 7 H s 66 0.204442 6 C py 5 -0.164613 1 C py 31 -0.159659 3 C s 45 0.153582 4 C s 81 -0.153416 8 H s 90 -0.139834 9 N py 244 0.139589 24 C s 164 0.138161 15 C px 3 -0.137273 1 C s Vector 33 Occ=2.000000D+00 E=-4.568215D-01 Symmetry=a' MO Center= 1.3D-01, -2.2D+00, 1.5D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 0.237168 24 C py 33 0.206517 3 C py 65 -0.201632 6 C px 18 -0.194119 2 C px 4 0.171579 1 C px 46 0.170735 4 C px 17 -0.145872 2 C s 5 -0.142750 1 C py 47 -0.135266 4 C py 116 -0.122275 11 C s Vector 34 Occ=2.000000D+00 E=-4.499568D-01 Symmetry=a' MO Center= -2.8D-01, 2.1D+00, -7.0D-26, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.261341 15 C s 189 -0.241318 17 H s 116 -0.224485 11 C s 178 0.217267 16 C px 232 0.204686 22 H s 131 0.200490 12 C px 213 0.192118 20 H s 221 -0.192754 21 C px 220 0.167931 21 C s 177 -0.159403 16 C s Vector 35 Occ=2.000000D+00 E=-4.381528D-01 Symmetry=a' MO Center= -4.1D-02, -2.8D+00, 9.6D-25, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 0.217860 24 C px 17 0.205468 2 C s 64 -0.196127 6 C s 57 0.189989 5 H s 32 0.187995 3 C px 256 0.186730 25 H s 19 -0.177521 2 C py 47 -0.170507 4 C py 66 -0.168312 6 C py 237 -0.157719 23 H s Vector 36 Occ=2.000000D+00 E=-4.324939D-01 Symmetry=a' MO Center= -2.3D-02, 2.5D+00, -7.1D-26, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 0.246424 13 C px 178 0.222840 16 C px 156 0.220360 14 H s 221 0.201733 21 C px 232 -0.193809 22 H s 131 0.185874 12 C px 189 -0.186791 17 H s 222 0.171861 21 C py 130 -0.153649 12 C s 164 -0.152401 15 C px Vector 37 Occ=2.000000D+00 E=-4.303168D-01 Symmetry=a" MO Center= 5.2D-04, 1.2D+00, 1.2D-10, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.270590 10 N pz 91 0.255950 9 N pz 199 0.210756 18 O pz 119 0.183713 11 C pz 166 0.181817 15 C pz 108 0.158931 10 N pz 94 0.151476 9 N pz 20 0.136863 2 C pz 202 0.136154 18 O pz 223 0.114503 21 C pz Vector 38 Occ=2.000000D+00 E=-4.236646D-01 Symmetry=a' MO Center= 6.5D-02, -3.2D+00, 2.0D-25, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 0.237885 24 C px 32 0.224658 3 C px 46 0.210031 4 C px 4 0.200020 1 C px 256 0.195694 25 H s 57 -0.186629 5 H s 81 -0.176053 8 H s 237 0.175514 23 H s 3 -0.146742 1 C s 5 0.146796 1 C py Vector 39 Occ=2.000000D+00 E=-4.154801D-01 Symmetry=a" MO Center= -1.2D-01, 2.6D+00, -2.7D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.367177 18 O pz 166 0.258794 15 C pz 202 0.242231 18 O pz 91 -0.218704 9 N pz 105 -0.194346 10 N pz 169 0.141762 15 C pz 20 -0.140070 2 C pz 94 -0.131296 9 N pz 108 -0.118427 10 N pz 180 0.113425 16 C pz Vector 40 Occ=2.000000D+00 E=-4.093687D-01 Symmetry=a' MO Center= 6.0D-01, 1.2D+00, -7.0D-25, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.299614 12 C py 146 -0.274520 13 C py 102 0.219308 10 N s 213 -0.189966 20 H s 198 -0.183168 18 O py 103 0.166345 10 N px 90 -0.152343 9 N py 88 -0.136703 9 N s 101 0.125995 10 N s 66 0.125124 6 C py Vector 41 Occ=2.000000D+00 E=-4.033352D-01 Symmetry=a' MO Center= 2.0D-01, 2.5D+00, 4.3D-25, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.305593 18 O px 177 0.235277 16 C s 146 -0.191649 13 C py 104 0.187254 10 N py 198 0.187254 18 O py 196 0.186016 18 O s 132 0.182372 12 C py 118 -0.170697 11 C py 208 -0.166308 19 H s 200 0.164988 18 O px Vector 42 Occ=2.000000D+00 E=-3.777708D-01 Symmetry=a' MO Center= -4.0D-01, -2.6D-02, -2.1D-26, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 -0.215309 21 C py 179 0.204982 16 C py 89 0.196781 9 N px 88 -0.190677 9 N s 33 0.180897 3 C py 104 -0.181729 10 N py 198 0.177959 18 O py 47 -0.168246 4 C py 197 0.148662 18 O px 76 -0.138669 7 H s Vector 43 Occ=2.000000D+00 E=-3.683721D-01 Symmetry=a" MO Center= 2.2D-02, -1.8D+00, 2.4D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.192002 4 C pz 67 0.191337 6 C pz 20 0.189439 2 C pz 34 0.189620 3 C pz 247 0.188799 24 C pz 6 0.183841 1 C pz 119 -0.180417 11 C pz 199 0.175438 18 O pz 105 -0.141185 10 N pz 202 0.122598 18 O pz Vector 44 Occ=2.000000D+00 E=-3.589522D-01 Symmetry=a' MO Center= 1.3D-01, -2.1D+00, -1.8D-25, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.245731 1 C py 246 -0.241987 24 C py 66 0.231358 6 C py 76 -0.224440 7 H s 47 -0.184617 4 C py 33 0.179654 3 C py 90 0.164821 9 N py 103 -0.155040 10 N px 77 -0.149195 7 H s 237 0.131184 23 H s Vector 45 Occ=2.000000D+00 E=-3.461148D-01 Symmetry=a' MO Center= 1.1D-01, 2.1D+00, -5.7D-27, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.240775 11 C px 164 -0.240495 15 C px 131 -0.222780 12 C px 221 -0.205297 21 C px 145 0.200994 13 C px 178 0.183580 16 C px 232 0.180516 22 H s 156 0.177478 14 H s 213 -0.169336 20 H s 157 0.144143 14 H s Vector 46 Occ=2.000000D+00 E=-3.436252D-01 Symmetry=a' MO Center= -3.6D-02, -3.3D+00, -9.5D-11, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.273999 2 C px 65 -0.240524 6 C px 32 -0.232442 3 C px 4 -0.225682 1 C px 46 0.218671 4 C px 245 0.215241 24 C px 57 -0.197951 5 H s 256 0.186053 25 H s 81 0.182098 8 H s 237 -0.181711 23 H s Vector 47 Occ=2.000000D+00 E=-3.336971D-01 Symmetry=a" MO Center= -2.1D-02, 1.0D+00, -4.0D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.294357 18 O pz 91 0.212586 9 N pz 202 0.213642 18 O pz 223 -0.188643 21 C pz 133 -0.186140 12 C pz 67 -0.160671 6 C pz 119 -0.161099 11 C pz 180 -0.149342 16 C pz 94 0.143011 9 N pz 147 -0.139649 13 C pz Vector 48 Occ=2.000000D+00 E=-2.668434D-01 Symmetry=a" MO Center= -2.2D-01, 1.6D+00, -4.8D-10, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.336448 16 C pz 133 -0.249143 12 C pz 223 0.241196 21 C pz 183 0.237024 16 C pz 147 -0.167765 13 C pz 136 -0.164701 12 C pz 226 0.158074 21 C pz 20 0.150010 2 C pz 67 -0.142221 6 C pz 199 -0.118837 18 O pz Vector 49 Occ=2.000000D+00 E=-2.631677D-01 Symmetry=a" MO Center= 3.1D-01, 1.0D-01, 2.2D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 0.287651 13 C pz 20 0.234275 2 C pz 67 -0.221132 6 C pz 150 0.200905 13 C pz 133 0.169113 12 C pz 199 -0.167790 18 O pz 223 -0.163893 21 C pz 23 0.151679 2 C pz 247 -0.151516 24 C pz 70 -0.148663 6 C pz Vector 50 Occ=2.000000D+00 E=-2.569581D-01 Symmetry=a" MO Center= -3.5D-04, -3.6D+00, -3.9D-11, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.316413 1 C pz 48 -0.315306 4 C pz 247 0.280884 24 C pz 34 -0.276160 3 C pz 51 -0.214257 4 C pz 9 0.211399 1 C pz 250 0.191526 24 C pz 37 -0.187053 3 C pz 20 0.040456 2 C pz 67 -0.038577 6 C pz Vector 51 Occ=2.000000D+00 E=-2.257567D-01 Symmetry=a' MO Center= 1.7D-02, -4.7D-01, 1.4D-24, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.393530 9 N px 103 -0.392889 10 N px 116 0.303751 11 C s 17 0.299798 2 C s 92 0.275053 9 N px 106 -0.271830 10 N px 224 -0.251824 21 C px 7 0.246385 1 C px 220 -0.234531 21 C s 3 -0.224069 1 C s Vector 52 Occ=2.000000D+00 E=-2.172746D-01 Symmetry=a" MO Center= -9.8D-03, 8.2D-01, -3.2D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 0.262224 11 C pz 166 -0.236733 15 C pz 199 0.233100 18 O pz 91 -0.199643 9 N pz 202 0.190324 18 O pz 67 -0.187012 6 C pz 122 0.172693 11 C pz 20 0.164829 2 C pz 147 -0.165179 13 C pz 94 -0.153597 9 N pz Vector 53 Occ=0.000000D+00 E=-7.947494D-02 Symmetry=a" MO Center= 6.9D-04, -4.3D-01, 6.4D-10, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -0.339332 10 N pz 91 0.324323 9 N pz 108 -0.310838 10 N pz 94 0.299117 9 N pz 226 0.211967 21 C pz 70 0.204445 6 C pz 166 -0.201039 15 C pz 9 -0.197645 1 C pz 67 0.192580 6 C pz 223 0.183093 21 C pz Vector 54 Occ=0.000000D+00 E=-1.579094D-02 Symmetry=a" MO Center= 8.5D-02, 2.5D+00, -8.9D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.435989 12 C pz 183 0.428129 16 C pz 150 -0.402017 13 C pz 226 -0.402585 21 C pz 133 0.333650 12 C pz 180 0.316587 16 C pz 223 -0.308048 21 C pz 147 -0.302120 13 C pz 23 0.078163 2 C pz 70 0.067694 6 C pz Vector 55 Occ=0.000000D+00 E=-8.494526D-03 Symmetry=a" MO Center= -8.5D-03, -3.5D+00, 1.3D-10, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.437305 3 C pz 250 -0.433263 24 C pz 51 0.402328 4 C pz 9 0.397676 1 C pz 34 -0.328832 3 C pz 247 -0.329601 24 C pz 6 0.305334 1 C pz 48 0.302918 4 C pz 122 -0.063527 11 C pz 226 0.059874 21 C pz Vector 56 Occ=0.000000D+00 E= 8.979186D-03 Symmetry=a" MO Center= 2.4D-02, -7.9D-01, 1.2D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.383604 6 C pz 23 0.349479 2 C pz 122 0.322880 11 C pz 169 0.315823 15 C pz 20 0.303350 2 C pz 166 0.281116 15 C pz 67 0.274727 6 C pz 119 0.271122 11 C pz 250 -0.222248 24 C pz 51 -0.212552 4 C pz Vector 57 Occ=0.000000D+00 E= 3.753122D-02 Symmetry=a' MO Center= -1.5D+00, 5.4D+00, -4.8D-26, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 1.159697 19 H s 190 0.748954 17 H s 181 0.569042 16 C px 196 -0.493955 18 O s 163 -0.443282 15 C s 144 -0.365871 13 C s 167 0.320854 15 C px 200 0.311482 18 O px 177 -0.298434 16 C s 197 0.252098 18 O px Vector 58 Occ=0.000000D+00 E= 4.678360D-02 Symmetry=a" MO Center= 2.0D-02, 2.4D-02, -5.0D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.372224 15 C pz 108 0.357661 10 N pz 94 -0.332664 9 N pz 70 0.321313 6 C pz 105 0.306431 10 N pz 122 -0.296303 11 C pz 166 -0.294325 15 C pz 91 -0.286776 9 N pz 150 0.276541 13 C pz 51 -0.266814 4 C pz Vector 59 Occ=0.000000D+00 E= 6.481445D-02 Symmetry=a' MO Center= -6.4D-02, -4.6D+00, -6.7D-26, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.956118 7 H s 58 0.880097 5 H s 257 0.809545 25 H s 45 -0.781348 4 C s 244 -0.747254 24 C s 64 -0.641155 6 C s 82 0.633522 8 H s 238 0.485452 23 H s 69 0.418286 6 C py 31 -0.353357 3 C s Vector 60 Occ=0.000000D+00 E= 7.218274D-02 Symmetry=a' MO Center= 5.3D-02, 2.7D+00, -2.4D-25, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.982466 17 H s 157 0.905492 14 H s 214 0.828060 20 H s 130 -0.727176 12 C s 233 0.718079 22 H s 177 -0.670161 16 C s 220 -0.659053 21 C s 144 -0.450363 13 C s 209 -0.405464 19 H s 181 0.366579 16 C px Vector 61 Occ=0.000000D+00 E= 9.177093D-02 Symmetry=a' MO Center= 1.6D-01, -2.8D-01, -6.1D-25, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 -0.881039 20 H s 82 0.859169 8 H s 233 0.820962 22 H s 238 -0.720461 23 H s 257 -0.675378 25 H s 157 -0.637471 14 H s 220 -0.580699 21 C s 190 0.541945 17 H s 58 0.534151 5 H s 130 0.513464 12 C s Vector 62 Occ=0.000000D+00 E= 1.051413D-01 Symmetry=a' MO Center= -3.3D-02, -8.4D-01, 8.3D-26, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.069717 25 H s 190 0.968525 17 H s 58 -0.891924 5 H s 45 0.799673 4 C s 157 -0.749296 14 H s 144 0.694231 13 C s 82 -0.660278 8 H s 244 -0.661789 24 C s 214 -0.608138 20 H s 248 -0.561027 24 C px Vector 63 Occ=0.000000D+00 E= 1.137530D-01 Symmetry=a' MO Center= 2.6D-01, -2.3D+00, -5.9D-25, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.177904 6 C s 77 -1.120079 7 H s 238 1.104172 23 H s 82 1.056684 8 H s 157 -0.849972 14 H s 35 0.639160 3 C px 233 0.608816 22 H s 244 -0.588959 24 C s 148 0.583970 13 C px 134 -0.570815 12 C px Vector 64 Occ=0.000000D+00 E= 1.319294D-01 Symmetry=a' MO Center= 4.8D-01, -1.8D-01, 1.9D-25, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.275652 14 H s 214 -0.953336 20 H s 58 -0.928650 5 H s 82 0.920585 8 H s 148 -0.843931 13 C px 257 0.838398 25 H s 134 0.832572 12 C px 190 -0.690463 17 H s 238 -0.691323 23 H s 45 0.667035 4 C s Vector 65 Occ=0.000000D+00 E= 1.334988D-01 Symmetry=a' MO Center= -1.8D-01, -2.1D+00, 9.8D-25, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.454578 7 H s 58 -1.049292 5 H s 69 1.047683 6 C py 233 1.028752 22 H s 214 0.899348 20 H s 3 0.880810 1 C s 17 -0.870091 2 C s 190 -0.872102 17 H s 157 -0.760113 14 H s 257 -0.746201 25 H s Vector 66 Occ=0.000000D+00 E= 1.552843D-01 Symmetry=a' MO Center= 9.4D-02, -1.8D+00, 1.9D-24, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -1.193247 25 H s 238 1.156474 23 H s 58 -1.049715 5 H s 233 -0.950686 22 H s 248 0.935406 24 C px 77 0.916469 7 H s 69 0.902290 6 C py 82 0.896601 8 H s 190 0.771448 17 H s 7 -0.760857 1 C px Vector 67 Occ=0.000000D+00 E= 1.555785D-01 Symmetry=a" MO Center= 3.3D-02, -5.0D-01, 2.3D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.438946 2 C pz 9 0.425516 1 C pz 37 0.423260 3 C pz 122 -0.410360 11 C pz 136 0.405578 12 C pz 51 -0.401004 4 C pz 226 0.402159 21 C pz 250 -0.400771 24 C pz 150 -0.397508 13 C pz 183 -0.390162 16 C pz Vector 68 Occ=0.000000D+00 E= 1.664639D-01 Symmetry=a' MO Center= 9.7D-02, -2.4D-01, 1.3D-24, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 1.205628 22 H s 238 1.151538 23 H s 214 -0.936246 20 H s 82 -0.833457 8 H s 31 0.760375 3 C s 3 -0.717099 1 C s 130 0.692105 12 C s 157 0.670926 14 H s 190 -0.625650 17 H s 220 -0.619990 21 C s Vector 69 Occ=0.000000D+00 E= 1.675114D-01 Symmetry=a" MO Center= 3.5D-02, -3.3D-01, 1.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -0.478162 11 C pz 23 0.472700 2 C pz 136 0.418278 12 C pz 226 0.415655 21 C pz 9 -0.411251 1 C pz 37 -0.407238 3 C pz 183 -0.377420 16 C pz 150 -0.372912 13 C pz 250 0.365065 24 C pz 51 0.353490 4 C pz Vector 70 Occ=0.000000D+00 E= 2.116500D-01 Symmetry=a' MO Center= -2.5D-01, 2.4D+00, -5.5D-24, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 1.946645 15 C s 116 1.892953 11 C s 220 -0.997639 21 C s 177 -0.952833 16 C s 130 -0.815583 12 C s 224 -0.609401 21 C px 17 -0.565778 2 C s 182 -0.564156 16 C py 144 -0.555778 13 C s 22 -0.531277 2 C py Vector 71 Occ=0.000000D+00 E= 2.273779D-01 Symmetry=a' MO Center= 1.2D-01, 1.4D+00, 1.5D-23, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 1.300796 15 C s 121 -1.096858 11 C py 168 -1.059150 15 C py 102 -1.005369 10 N s 144 -0.943731 13 C s 148 0.922043 13 C px 17 -0.887922 2 C s 31 0.732401 3 C s 181 -0.643227 16 C px 107 -0.586965 10 N py Vector 72 Occ=0.000000D+00 E= 2.371669D-01 Symmetry=a' MO Center= -2.4D-01, -7.3D-01, -1.0D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.227990 2 C py 64 1.166288 6 C s 88 -1.168862 9 N s 163 0.742114 15 C s 249 0.720912 24 C py 121 -0.681496 11 C py 182 -0.680417 16 C py 190 0.614274 17 H s 93 0.599198 9 N py 7 -0.530183 1 C px Vector 73 Occ=0.000000D+00 E= 2.575896D-01 Symmetry=a' MO Center= 2.4D-01, 3.7D-01, -1.6D-24, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 1.895401 15 C s 17 1.719484 2 C s 64 1.464678 6 C s 144 -1.304154 13 C s 168 -1.305696 15 C py 148 1.250123 13 C px 121 1.146889 11 C py 130 -1.089183 12 C s 3 -0.996075 1 C s 69 0.910559 6 C py Vector 74 Occ=0.000000D+00 E= 2.714090D-01 Symmetry=a' MO Center= 8.6D-02, -3.7D-01, -1.8D-24, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.430485 2 C s 45 -1.093315 4 C s 168 1.045110 15 C py 102 -1.006506 10 N s 7 0.889462 1 C px 121 -0.892077 11 C py 144 0.857510 13 C s 64 0.830448 6 C s 36 -0.808479 3 C py 69 0.793232 6 C py Vector 75 Occ=0.000000D+00 E= 2.805302D-01 Symmetry=a' MO Center= -1.9D-03, -4.1D+00, -2.5D-10, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.544748 4 C s 244 -2.544627 24 C s 68 1.844151 6 C px 36 1.600354 3 C py 8 -1.455072 1 C py 21 1.193093 2 C px 248 1.029599 24 C px 49 0.811491 4 C px 238 0.686656 23 H s 82 -0.592021 8 H s Vector 76 Occ=0.000000D+00 E= 2.939158D-01 Symmetry=a' MO Center= -9.1D-02, 7.1D-01, -2.2D-24, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 1.887268 21 C s 120 1.836744 11 C px 31 1.647541 3 C s 130 -1.643925 12 C s 144 -1.414974 13 C s 22 1.342568 2 C py 167 1.269250 15 C px 135 1.045323 12 C py 35 0.947157 3 C px 64 -0.886314 6 C s Vector 77 Occ=0.000000D+00 E= 3.132794D-01 Symmetry=a' MO Center= -1.9D-01, -1.4D+00, 1.8D-24, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.998885 3 C s 50 -1.525250 4 C py 64 -1.506710 6 C s 220 -1.414872 21 C s 120 -1.297386 11 C px 163 1.167070 15 C s 36 -0.967445 3 C py 135 -0.901071 12 C py 22 0.871021 2 C py 182 -0.872954 16 C py Vector 78 Occ=0.000000D+00 E= 3.168359D-01 Symmetry=a' MO Center= 1.3D-01, -2.2D+00, -1.1D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.683483 1 C s 21 -1.697705 2 C px 17 1.666767 2 C s 249 -1.655045 24 C py 36 -1.533063 3 C py 144 -1.348786 13 C s 244 -1.347281 24 C s 64 -1.056570 6 C s 31 -1.049316 3 C s 8 -1.038621 1 C py Vector 79 Occ=0.000000D+00 E= 3.209528D-01 Symmetry=a' MO Center= 4.0D-01, 9.8D-01, 1.6D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.994970 1 C s 135 -1.858713 12 C py 149 -1.758333 13 C py 177 -1.608122 16 C s 163 1.455610 15 C s 21 -1.436174 2 C px 220 1.402225 21 C s 116 -1.252656 11 C s 225 1.183685 21 C py 130 -1.135077 12 C s Vector 80 Occ=0.000000D+00 E= 3.585373D-01 Symmetry=a' MO Center= -2.0D-01, 1.6D+00, -7.7D-24, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.882205 11 C s 163 -2.185900 15 C s 182 1.854016 16 C py 225 1.763804 21 C py 177 -1.626414 16 C s 220 1.631402 21 C s 244 -1.116971 24 C s 22 1.042914 2 C py 134 0.992222 12 C px 148 -0.978629 13 C px Vector 81 Occ=0.000000D+00 E= 3.896428D-01 Symmetry=a' MO Center= 9.4D-02, -1.6D+00, 1.5D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.933068 2 C px 116 -1.741136 11 C s 31 1.584668 3 C s 220 1.542188 21 C s 8 -1.493485 1 C py 224 1.363425 21 C px 88 -1.185591 9 N s 68 -1.167641 6 C px 120 1.113263 11 C px 7 1.069913 1 C px Vector 82 Occ=0.000000D+00 E= 4.173010D-01 Symmetry=a' MO Center= 1.7D-01, 1.7D+00, -1.6D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 4.410920 21 C s 177 -4.263299 16 C s 130 4.095750 12 C s 144 -4.087308 13 C s 121 -3.213791 11 C py 168 -2.830291 15 C py 163 2.616603 15 C s 116 -2.427755 11 C s 225 2.405904 21 C py 134 -2.261816 12 C px Vector 83 Occ=0.000000D+00 E= 4.262266D-01 Symmetry=a' MO Center= -2.0D-01, -7.4D-01, 2.1D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -2.800742 2 C s 3 2.773855 1 C s 64 2.557945 6 C s 22 2.461259 2 C py 45 -2.301081 4 C s 244 -2.270453 24 C s 31 2.184175 3 C s 35 1.998958 3 C px 49 -1.686322 4 C px 8 -1.527500 1 C py Vector 84 Occ=0.000000D+00 E= 4.405562D-01 Symmetry=a' MO Center= -3.5D-01, 2.3D-01, 2.8D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.841956 1 C s 31 1.794767 3 C s 64 1.794873 6 C s 244 -1.797234 24 C s 22 1.748403 2 C py 45 -1.752440 4 C s 130 -1.747244 12 C s 225 -1.700305 21 C py 121 1.687942 11 C py 177 1.490880 16 C s Vector 85 Occ=0.000000D+00 E= 4.548711D-01 Symmetry=a" MO Center= -6.3D-02, 2.7D+00, 2.2D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.457498 16 C pz 223 0.400058 21 C pz 166 0.397326 15 C pz 147 0.391716 13 C pz 133 0.367887 12 C pz 169 -0.348325 15 C pz 183 -0.334220 16 C pz 119 0.332447 11 C pz 226 -0.291267 21 C pz 136 -0.270213 12 C pz Vector 86 Occ=0.000000D+00 E= 4.629499D-01 Symmetry=a" MO Center= 1.1D-02, -3.6D+00, -2.1D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.424172 6 C pz 48 0.408877 4 C pz 247 0.404844 24 C pz 6 0.398927 1 C pz 34 0.388207 3 C pz 20 0.328225 2 C pz 51 -0.309754 4 C pz 70 -0.310753 6 C pz 250 -0.303151 24 C pz 9 -0.284024 1 C pz Vector 87 Occ=0.000000D+00 E= 4.645649D-01 Symmetry=a' MO Center= 5.4D-02, -1.6D+00, -5.5D-23, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.583243 1 C s 244 -2.079592 24 C s 45 -2.031809 4 C s 31 2.010013 3 C s 22 1.678333 2 C py 35 1.317443 3 C px 64 1.270921 6 C s 7 -1.223258 1 C px 50 -1.208191 4 C py 8 -1.190921 1 C py Vector 88 Occ=0.000000D+00 E= 4.717400D-01 Symmetry=a' MO Center= 2.3D-01, -4.1D-01, 7.8D-24, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.710887 13 C py 68 1.560270 6 C px 135 -1.505069 12 C py 249 1.508317 24 C py 120 -1.446702 11 C px 8 1.391892 1 C py 36 -1.305247 3 C py 167 1.190833 15 C px 50 -1.171558 4 C py 21 -1.088533 2 C px Vector 89 Occ=0.000000D+00 E= 4.817373D-01 Symmetry=a' MO Center= 2.4D-01, 2.7D+00, 1.4D-23, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.101998 11 C py 168 -0.932004 15 C py 120 -0.837852 11 C px 148 0.774134 13 C px 220 -0.737336 21 C s 36 0.692925 3 C py 50 0.660984 4 C py 21 0.628911 2 C px 224 -0.630226 21 C px 68 -0.620814 6 C px Vector 90 Occ=0.000000D+00 E= 4.863733D-01 Symmetry=a' MO Center= -1.1D-01, 7.6D-01, -5.6D-24, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.617161 12 C py 120 2.489653 11 C px 182 -2.109552 16 C py 224 1.871439 21 C px 149 1.820560 13 C py 167 -1.802386 15 C px 225 -1.488563 21 C py 181 -1.316439 16 C px 50 1.301254 4 C py 36 1.151974 3 C py Vector 91 Occ=0.000000D+00 E= 4.973781D-01 Symmetry=a' MO Center= -2.4D-01, 2.3D+00, -1.8D-24, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.876200 16 C px 50 0.589223 4 C py 168 0.493668 15 C py 190 0.483694 17 H s 225 0.479069 21 C py 121 -0.456539 11 C py 102 -0.441668 10 N s 31 -0.423581 3 C s 144 0.421293 13 C s 68 -0.412501 6 C px Vector 92 Occ=0.000000D+00 E= 5.017941D-01 Symmetry=a' MO Center= 1.4D-01, -2.0D+00, 1.9D-24, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.955162 2 C px 36 0.912774 3 C py 249 -0.871156 24 C py 49 -0.552237 4 C px 17 -0.532852 2 C s 7 0.522384 1 C px 77 0.437001 7 H s 31 0.425567 3 C s 93 -0.401370 9 N py 102 0.399176 10 N s Vector 93 Occ=0.000000D+00 E= 5.064749D-01 Symmetry=a' MO Center= 2.8D-01, -4.0D+00, -1.9D-24, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.050264 1 C py 21 -1.038775 2 C px 49 0.819347 4 C px 248 0.692272 24 C px 36 -0.646971 3 C py 50 -0.626738 4 C py 69 0.561659 6 C py 7 -0.538352 1 C px 77 0.511893 7 H s 65 0.461149 6 C px Vector 94 Occ=0.000000D+00 E= 5.092083D-01 Symmetry=a" MO Center= 2.0D-01, 2.5D+00, -2.7D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 -0.526499 12 C pz 183 0.516453 16 C pz 150 -0.507839 13 C pz 133 0.494366 12 C pz 147 0.479314 13 C pz 180 -0.460271 16 C pz 226 0.410277 21 C pz 223 -0.400765 21 C pz 9 -0.102402 1 C pz 37 0.098383 3 C pz Vector 95 Occ=0.000000D+00 E= 5.146663D-01 Symmetry=a' MO Center= 6.0D-02, -3.1D+00, -9.9D-24, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.257138 4 C s 244 1.186476 24 C s 17 1.071195 2 C s 248 -0.947236 24 C px 49 0.831938 4 C px 64 -0.812292 6 C s 69 -0.610751 6 C py 50 0.586450 4 C py 31 -0.568921 3 C s 225 0.556998 21 C py Vector 96 Occ=0.000000D+00 E= 5.163165D-01 Symmetry=a" MO Center= -1.8D-03, -3.4D+00, -4.4D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.529157 1 C pz 51 0.524056 4 C pz 6 0.501424 1 C pz 48 -0.490762 4 C pz 37 0.452985 3 C pz 250 -0.439027 24 C pz 34 -0.419358 3 C pz 247 0.409490 24 C pz 150 0.128245 13 C pz 183 -0.111111 16 C pz Vector 97 Occ=0.000000D+00 E= 5.163537D-01 Symmetry=a' MO Center= -2.4D-01, -1.6D+00, 8.1D-22, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.440423 6 C px 249 1.423456 24 C py 8 1.305620 1 C py 21 -1.265800 2 C px 36 -1.157201 3 C py 49 1.118413 4 C px 225 0.681071 21 C py 17 0.587077 2 C s 45 0.581228 4 C s 3 -0.550600 1 C s Vector 98 Occ=0.000000D+00 E= 5.218496D-01 Symmetry=a" MO Center= -5.0D-02, -1.3D+00, -6.7D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.474441 6 C pz 67 -0.428824 6 C pz 37 -0.387305 3 C pz 226 -0.333847 21 C pz 34 0.330187 3 C pz 20 0.309112 2 C pz 169 0.301392 15 C pz 250 0.295959 24 C pz 9 -0.272781 1 C pz 23 -0.267762 2 C pz Vector 99 Occ=0.000000D+00 E= 5.233145D-01 Symmetry=a' MO Center= -1.7D-03, -3.3D-01, 1.0D-22, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.822659 3 C py 50 1.710748 4 C py 249 -1.627683 24 C py 68 -1.481488 6 C px 182 1.369813 16 C py 21 1.320578 2 C px 7 1.287408 1 C px 8 -1.187086 1 C py 149 -1.015261 13 C py 135 -0.923102 12 C py Vector 100 Occ=0.000000D+00 E= 5.299002D-01 Symmetry=a" MO Center= -9.3D-02, 1.5D-01, 4.7D-11, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.477526 21 C pz 169 -0.432183 15 C pz 70 0.425131 6 C pz 223 -0.372704 21 C pz 67 -0.358173 6 C pz 166 0.358112 15 C pz 183 -0.344297 16 C pz 119 -0.325795 11 C pz 37 -0.310101 3 C pz 136 0.306381 12 C pz Vector 101 Occ=0.000000D+00 E= 5.322590D-01 Symmetry=a' MO Center= -2.7D-01, 2.4D+00, 1.7D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 1.434844 12 C py 167 -1.232845 15 C px 149 1.205195 13 C py 224 0.805287 21 C px 116 -0.773537 11 C s 220 0.776033 21 C s 168 0.756357 15 C py 130 0.723627 12 C s 148 -0.651403 13 C px 120 0.644713 11 C px Vector 102 Occ=0.000000D+00 E= 5.530836D-01 Symmetry=a' MO Center= 1.8D-01, -2.2D-01, 1.6D-23, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.245144 11 C py 22 0.971998 2 C py 224 -0.792315 21 C px 50 0.754230 4 C py 244 0.750401 24 C s 69 -0.702242 6 C py 225 0.675611 21 C py 163 0.653692 15 C s 182 0.653056 16 C py 36 0.640241 3 C py Vector 103 Occ=0.000000D+00 E= 5.662379D-01 Symmetry=a' MO Center= -1.7D-01, 2.5D+00, 3.2D-25, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.514606 6 C px 21 1.477275 2 C px 249 -1.291340 24 C py 49 -1.073000 4 C px 8 -0.975918 1 C py 120 -0.930849 11 C px 182 0.929550 16 C py 36 0.918436 3 C py 50 0.875354 4 C py 7 0.850200 1 C px Vector 104 Occ=0.000000D+00 E= 5.772885D-01 Symmetry=a" MO Center= 2.3D-01, 1.3D+00, 3.1D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.907057 12 C pz 150 -0.807264 13 C pz 183 0.778628 16 C pz 226 -0.649712 21 C pz 133 -0.495612 12 C pz 37 -0.451803 3 C pz 147 0.453482 13 C pz 250 -0.453831 24 C pz 180 -0.419093 16 C pz 51 0.404749 4 C pz Vector 105 Occ=0.000000D+00 E= 5.784714D-01 Symmetry=a' MO Center= -9.5D-02, -1.5D-01, 5.0D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.739379 11 C px 22 1.615982 2 C py 21 -1.354686 2 C px 121 -1.291268 11 C py 220 1.278042 21 C s 224 1.162574 21 C px 102 -1.058782 10 N s 88 -1.010013 9 N s 7 -1.001464 1 C px 135 0.949409 12 C py Vector 106 Occ=0.000000D+00 E= 5.883660D-01 Symmetry=a" MO Center= 9.2D-02, -2.1D+00, -1.9D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.919364 24 C pz 37 0.902376 3 C pz 51 -0.629185 4 C pz 9 -0.618936 1 C pz 136 0.535841 12 C pz 247 -0.505274 24 C pz 34 -0.485598 3 C pz 183 0.460772 16 C pz 6 0.342163 1 C pz 48 0.340117 4 C pz Vector 107 Occ=0.000000D+00 E= 5.925042D-01 Symmetry=a' MO Center= -2.0D-01, -6.2D-01, -1.1D-24, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.478691 6 C px 50 -2.011915 4 C py 249 1.811229 24 C py 21 -1.555442 2 C px 36 -1.549870 3 C py 49 1.345500 4 C px 8 1.202092 1 C py 121 0.915848 11 C py 149 0.862549 13 C py 167 -0.857800 15 C px Vector 108 Occ=0.000000D+00 E= 5.972803D-01 Symmetry=a" MO Center= -4.2D-02, -1.9D-01, -3.6D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.892579 15 C pz 122 0.750206 11 C pz 70 0.725605 6 C pz 51 -0.673574 4 C pz 150 -0.604372 13 C pz 23 0.593746 2 C pz 226 -0.495245 21 C pz 9 -0.464477 1 C pz 166 -0.419267 15 C pz 119 -0.387664 11 C pz Vector 109 Occ=0.000000D+00 E= 6.061108D-01 Symmetry=a" MO Center= -2.0D-02, -8.4D-01, 2.5D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.901598 6 C pz 169 -0.885007 15 C pz 51 -0.734791 4 C pz 23 0.686351 2 C pz 122 -0.679218 11 C pz 150 0.580778 13 C pz 250 -0.500222 24 C pz 183 0.486556 16 C pz 67 -0.432135 6 C pz 20 -0.396421 2 C pz Vector 110 Occ=0.000000D+00 E= 6.068929D-01 Symmetry=a' MO Center= -1.6D-01, 1.7D+00, -8.9D-24, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.683931 11 C px 167 -2.617414 15 C px 149 2.440593 13 C py 135 2.314649 12 C py 182 -2.016868 16 C py 225 -1.878188 21 C py 21 0.923876 2 C px 249 -0.916369 24 C py 148 -0.909700 13 C px 168 -0.890470 15 C py Vector 111 Occ=0.000000D+00 E= 6.419009D-01 Symmetry=a' MO Center= 7.4D-02, -4.5D+00, -2.6D-23, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 2.246728 24 C px 68 1.752739 6 C px 244 -1.661175 24 C s 257 -1.607749 25 H s 45 1.548456 4 C s 49 1.540346 4 C px 58 1.515799 5 H s 36 1.421370 3 C py 21 0.997496 2 C px 50 0.981781 4 C py Vector 112 Occ=0.000000D+00 E= 6.473595D-01 Symmetry=a' MO Center= 3.9D-01, -4.4D+00, -1.6D-24, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.270659 6 C py 64 1.929592 6 C s 77 1.813221 7 H s 8 1.779031 1 C py 249 1.762806 24 C py 49 -1.602826 4 C px 238 -1.048206 23 H s 248 0.889832 24 C px 36 0.717240 3 C py 31 -0.699580 3 C s Vector 113 Occ=0.000000D+00 E= 6.612594D-01 Symmetry=a' MO Center= -7.2D-01, 3.4D+00, -1.6D-24, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 2.835715 16 C px 167 2.779596 15 C px 177 2.280007 16 C s 190 1.881869 17 H s 148 1.812902 13 C px 220 -1.232392 21 C s 225 -1.154134 21 C py 157 -1.113339 14 H s 168 1.036260 15 C py 144 -0.890408 13 C s Vector 114 Occ=0.000000D+00 E= 6.729977D-01 Symmetry=a' MO Center= 3.7D-01, 1.3D-01, 2.3D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 3.000199 13 C s 130 -2.577224 12 C s 225 -2.287977 21 C py 149 -2.271004 13 C py 135 -2.219624 12 C py 121 2.157226 11 C py 220 -2.123382 21 C s 177 2.061065 16 C s 244 2.038783 24 C s 182 -1.985235 16 C py Vector 115 Occ=0.000000D+00 E= 6.760336D-01 Symmetry=a" MO Center= 6.2D-02, -1.6D+00, 1.4D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.289316 2 C pz 9 -1.152168 1 C pz 37 -1.051918 3 C pz 250 0.994329 24 C pz 70 -0.944201 6 C pz 51 0.921731 4 C pz 169 -0.748719 15 C pz 122 0.738139 11 C pz 226 -0.670310 21 C pz 183 0.666170 16 C pz Vector 116 Occ=0.000000D+00 E= 6.860235D-01 Symmetry=a' MO Center= -6.1D-01, 8.9D-01, 1.3D-23, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.523643 11 C px 224 2.177585 21 C px 220 2.138613 21 C s 233 1.718746 22 H s 21 1.511613 2 C px 182 1.271105 16 C py 225 1.103133 21 C py 134 1.054665 12 C px 177 -0.955340 16 C s 22 -0.935472 2 C py Vector 117 Occ=0.000000D+00 E= 6.898454D-01 Symmetry=a" MO Center= 2.2D-03, 8.1D-01, -1.8D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.384742 11 C pz 226 -1.151807 21 C pz 169 -1.078894 15 C pz 136 -1.044490 12 C pz 183 1.004876 16 C pz 23 -0.971548 2 C pz 150 0.942535 13 C pz 9 0.754502 1 C pz 37 0.677081 3 C pz 250 -0.564165 24 C pz Vector 118 Occ=0.000000D+00 E= 6.927624D-01 Symmetry=a' MO Center= 1.7D-01, -9.3D-01, 2.0D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.542140 2 C px 7 2.107886 1 C px 182 -1.660905 16 C py 167 -1.636268 15 C px 35 1.476920 3 C px 31 1.419252 3 C s 238 -1.330777 23 H s 148 -1.300664 13 C px 3 -1.283700 1 C s 144 1.272275 13 C s Vector 119 Occ=0.000000D+00 E= 7.022453D-01 Symmetry=a' MO Center= 1.5D-01, -1.6D+00, -2.6D-23, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -2.453908 12 C s 3 2.233445 1 C s 8 -2.192915 1 C py 244 -2.160636 24 C s 45 -2.130676 4 C s 144 1.997354 13 C s 22 1.909802 2 C py 149 -1.897444 13 C py 31 1.880633 3 C s 36 -1.839233 3 C py Vector 120 Occ=0.000000D+00 E= 7.215033D-01 Symmetry=a' MO Center= 6.1D-01, 2.8D+00, 8.6D-25, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 2.503456 15 C s 116 1.662572 11 C s 168 1.504864 15 C py 120 1.193253 11 C px 148 1.085241 13 C px 130 -1.021441 12 C s 17 0.991277 2 C s 196 -0.991749 18 O s 157 -0.957408 14 H s 134 0.923909 12 C px Vector 121 Occ=0.000000D+00 E= 7.431088D-01 Symmetry=a' MO Center= -2.1D-01, 5.7D-01, 2.1D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.338497 2 C s 116 2.175925 11 C s 220 2.017822 21 C s 163 -1.781198 15 C s 177 -1.763128 16 C s 182 1.746076 16 C py 35 -1.572482 3 C px 168 -1.527733 15 C py 225 1.384229 21 C py 144 -1.200986 13 C s Vector 122 Occ=0.000000D+00 E= 7.785027D-01 Symmetry=a" MO Center= 2.5D-02, -4.4D-01, 3.1D-10, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.534357 9 N pz 108 0.534308 10 N pz 122 -0.523196 11 C pz 91 -0.484585 9 N pz 105 -0.465916 10 N pz 23 -0.381856 2 C pz 119 0.198797 11 C pz 136 0.188585 12 C pz 199 -0.162131 18 O pz 20 0.155077 2 C pz Vector 123 Occ=0.000000D+00 E= 7.787074D-01 Symmetry=a' MO Center= -1.4D-01, -7.7D-01, -5.8D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.312942 11 C px 167 -1.867966 15 C px 17 1.857544 2 C s 182 -1.828392 16 C py 224 1.720973 21 C px 21 1.649215 2 C px 225 -1.592826 21 C py 7 1.471951 1 C px 116 -1.381989 11 C s 102 1.321905 10 N s Vector 124 Occ=0.000000D+00 E= 7.990550D-01 Symmetry=a' MO Center= 6.7D-01, -2.6D+00, 6.2D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.634261 1 C py 120 -2.452744 11 C px 244 2.317902 24 C s 45 2.033023 4 C s 249 1.837716 24 C py 167 1.588146 15 C px 22 -1.525815 2 C py 135 -1.495419 12 C py 68 1.448564 6 C px 248 1.420640 24 C px Vector 125 Occ=0.000000D+00 E= 8.107694D-01 Symmetry=a' MO Center= -5.0D-01, 1.7D+00, -7.5D-24, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.612945 13 C py 21 2.484869 2 C px 120 2.207193 11 C px 168 -2.212415 15 C py 225 -2.170264 21 C py 181 -2.125975 16 C px 167 -1.991534 15 C px 36 1.733610 3 C py 68 -1.515006 6 C px 220 1.477666 21 C s Vector 126 Occ=0.000000D+00 E= 8.260633D-01 Symmetry=a" MO Center= 1.1D-02, -3.1D-01, -2.6D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 -0.634651 10 N pz 94 0.627239 9 N pz 91 -0.418065 9 N pz 105 0.414498 10 N pz 37 -0.226669 3 C pz 199 0.204339 18 O pz 230 -0.170732 21 C d 1 72 -0.169753 6 C d -1 187 -0.162725 16 C d 1 202 -0.160658 18 O pz Vector 127 Occ=0.000000D+00 E= 8.496880D-01 Symmetry=a' MO Center= 9.5D-02, -2.4D-01, 2.3D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.289458 3 C py 135 3.301970 12 C py 116 2.818619 11 C s 17 -2.662362 2 C s 22 -2.214353 2 C py 121 -2.182992 11 C py 144 -2.115535 13 C s 50 2.077570 4 C py 45 1.929075 4 C s 120 1.920182 11 C px Vector 128 Occ=0.000000D+00 E= 8.612338D-01 Symmetry=a" MO Center= 1.8D-02, -1.5D-01, 3.9D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 -0.725604 10 N pz 94 0.718448 9 N pz 23 -0.359071 2 C pz 122 0.328324 11 C pz 9 0.315828 1 C pz 105 0.307121 10 N pz 91 -0.297722 9 N pz 226 -0.271674 21 C pz 228 -0.190867 21 C d -1 185 0.186292 16 C d -1 Vector 129 Occ=0.000000D+00 E= 8.657747D-01 Symmetry=a' MO Center= 1.5D-01, -1.2D+00, 4.1D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 4.266277 11 C px 68 3.990177 6 C px 21 -3.710138 2 C px 249 3.543989 24 C py 167 -3.439442 15 C px 135 3.362784 12 C py 36 -3.103203 3 C py 182 -2.906174 16 C py 50 -2.788926 4 C py 224 2.609974 21 C px Vector 130 Occ=0.000000D+00 E= 8.715331D-01 Symmetry=a' MO Center= 1.4D-01, -3.7D-02, 3.1D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.781004 6 C px 120 2.475025 11 C px 163 -2.421295 15 C s 50 -2.409126 4 C py 167 -2.286615 15 C px 149 2.212515 13 C py 135 2.156620 12 C py 225 -2.036235 21 C py 148 -1.987943 13 C px 8 1.899200 1 C py Vector 131 Occ=0.000000D+00 E= 9.003296D-01 Symmetry=a" MO Center= 5.4D-02, -5.6D-02, -4.5D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.425568 10 N pz 122 -0.407907 11 C pz 23 -0.305265 2 C pz 105 -0.252279 10 N pz 27 -0.228596 2 C d 1 152 -0.222243 13 C d -1 126 0.210948 11 C d 1 173 0.206477 15 C d 1 138 0.198837 12 C d -1 53 0.195488 4 C d -1 Vector 132 Occ=0.000000D+00 E= 9.009350D-01 Symmetry=a' MO Center= 7.6D-02, -2.4D+00, 2.9D-22, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.838701 4 C s 21 3.721052 2 C px 244 -2.896039 24 C s 3 -2.658014 1 C s 31 2.295722 3 C s 36 2.227769 3 C py 120 -2.018280 11 C px 68 1.953702 6 C px 135 -1.853028 12 C py 134 -1.520042 12 C px Vector 133 Occ=0.000000D+00 E= 9.133635D-01 Symmetry=a' MO Center= -1.0D-01, 1.4D+00, 5.0D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.781571 15 C px 177 2.515180 16 C s 21 2.494523 2 C px 220 2.420284 21 C s 144 -2.344918 13 C s 244 -1.867898 24 C s 8 -1.573179 1 C py 182 1.547351 16 C py 130 -1.495878 12 C s 35 1.392946 3 C px Vector 134 Occ=0.000000D+00 E= 9.270135D-01 Symmetry=a" MO Center= -3.2D-02, -3.3D-01, -2.4D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.686113 2 C pz 94 -0.625452 9 N pz 122 0.564335 11 C pz 108 -0.405881 10 N pz 91 0.397111 9 N pz 105 0.303058 10 N pz 202 0.287747 18 O pz 199 -0.279479 18 O pz 20 -0.204922 2 C pz 72 -0.199767 6 C d -1 Vector 135 Occ=0.000000D+00 E= 9.282710D-01 Symmetry=a' MO Center= 1.2D-01, -9.2D-01, 1.4D-22, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.459962 6 C s 120 -2.175247 11 C px 163 -2.179219 15 C s 249 1.894236 24 C py 7 -1.774031 1 C px 224 -1.758569 21 C px 22 1.674223 2 C py 182 1.336249 16 C py 135 -1.325669 12 C py 121 1.310697 11 C py Vector 136 Occ=0.000000D+00 E= 9.435061D-01 Symmetry=a' MO Center= -1.0D-01, -8.1D-01, 1.1D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.154123 15 C px 148 2.822704 13 C px 182 2.715126 16 C py 50 -2.448380 4 C py 149 -2.361250 13 C py 220 2.330798 21 C s 35 -2.058163 3 C px 68 2.063136 6 C px 134 -2.029445 12 C px 144 -1.688136 13 C s Vector 137 Occ=0.000000D+00 E= 9.534320D-01 Symmetry=a" MO Center= -1.1D-02, -8.7D-01, -6.5D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 -0.816415 10 N pz 94 0.788051 9 N pz 105 0.382708 10 N pz 91 -0.360782 9 N pz 122 0.333229 11 C pz 23 -0.317334 2 C pz 9 0.243161 1 C pz 226 -0.237325 21 C pz 74 -0.226932 6 C d 1 173 -0.205010 15 C d 1 Vector 138 Occ=0.000000D+00 E= 9.805993D-01 Symmetry=a' MO Center= 2.1D-01, -2.2D+00, 3.9D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.545033 6 C s 249 2.774080 24 C py 31 -2.229091 3 C s 120 1.934640 11 C px 163 1.920988 15 C s 3 -1.894566 1 C s 7 -1.683263 1 C px 224 1.581999 21 C px 8 1.429224 1 C py 225 -1.376755 21 C py Vector 139 Occ=0.000000D+00 E= 9.858829D-01 Symmetry=a" MO Center= -3.8D-01, 4.2D+00, 4.3D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.007841 18 O pz 199 -0.753510 18 O pz 169 -0.731484 15 C pz 183 0.230723 16 C pz 108 0.206136 10 N pz 228 0.201994 21 C d -1 166 0.198078 15 C pz 122 -0.173953 11 C pz 212 0.171218 19 H pz 124 0.167788 11 C d -1 Vector 140 Occ=0.000000D+00 E= 9.959133D-01 Symmetry=a" MO Center= 2.8D-01, 2.8D+00, -3.3D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.324615 12 C d 1 187 0.293435 16 C d 1 154 0.250873 13 C d 1 152 -0.246861 13 C d -1 202 0.239241 18 O pz 230 0.220175 21 C d 1 217 -0.216393 20 H pz 150 0.206250 13 C pz 160 -0.198343 14 H pz 193 0.195152 17 H pz Vector 141 Occ=0.000000D+00 E= 1.000787D+00 Symmetry=a' MO Center= -4.7D-02, 2.4D+00, -8.7D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.513060 21 C px 163 2.207172 15 C s 182 -2.133353 16 C py 181 -1.893989 16 C px 167 -1.671304 15 C px 120 1.645789 11 C px 45 -1.325194 4 C s 148 1.242215 13 C px 130 -1.225749 12 C s 116 -1.191295 11 C s Vector 142 Occ=0.000000D+00 E= 1.002866D+00 Symmetry=a" MO Center= -1.7D-02, -3.6D+00, -5.0D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.313532 3 C d 1 254 0.310171 24 C d 1 13 0.265913 1 C d 1 55 0.249524 4 C d 1 53 -0.226511 4 C d -1 11 -0.219542 1 C d -1 85 0.207496 8 H pz 260 -0.199561 25 H pz 241 -0.197833 23 H pz 61 0.195537 5 H pz Vector 143 Occ=0.000000D+00 E= 1.016394D+00 Symmetry=a' MO Center= -4.7D-01, -2.0D-01, -6.8D-24, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.544839 1 C s 167 -2.189658 15 C px 116 2.065680 11 C s 244 -1.950537 24 C s 220 -1.883002 21 C s 134 1.813582 12 C px 17 -1.772735 2 C s 182 -1.643857 16 C py 144 1.616230 13 C s 45 1.466637 4 C s Vector 144 Occ=0.000000D+00 E= 1.019793D+00 Symmetry=a' MO Center= -3.4D-01, -4.2D-01, -2.3D-23, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.533119 2 C s 116 2.375634 11 C s 130 -2.141178 12 C s 134 2.064556 12 C px 35 -1.860682 3 C px 49 1.834044 4 C px 181 1.737555 16 C px 7 1.652582 1 C px 3 -1.523109 1 C s 148 -1.521805 13 C px Vector 145 Occ=0.000000D+00 E= 1.026620D+00 Symmetry=a" MO Center= 4.7D-02, -2.9D+00, 2.8D-11, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.371887 6 C d -1 25 0.339230 2 C d -1 80 -0.270620 7 H pz 23 0.267052 2 C pz 9 -0.263189 1 C pz 37 -0.260233 3 C pz 11 0.233892 1 C d -1 94 -0.219016 9 N pz 39 0.186222 3 C d -1 41 0.186096 3 C d 1 Vector 146 Occ=0.000000D+00 E= 1.049708D+00 Symmetry=a" MO Center= -2.5D-01, 7.3D-01, 1.3D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.332002 11 C d 1 230 -0.273992 21 C d 1 173 -0.267589 15 C d 1 226 0.215069 21 C pz 187 0.200988 16 C d 1 74 0.197970 6 C d 1 94 -0.191229 9 N pz 183 -0.179715 16 C pz 236 -0.180457 22 H pz 193 0.166461 17 H pz Vector 147 Occ=0.000000D+00 E= 1.049877D+00 Symmetry=a' MO Center= -2.1D-01, -1.2D-01, 6.5D-22, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.628358 11 C s 130 -2.855542 12 C s 224 -2.549509 21 C px 167 2.418440 15 C px 181 2.017348 16 C px 149 -1.879018 13 C py 163 -1.863520 15 C s 182 1.851624 16 C py 220 1.563563 21 C s 92 -1.245831 9 N px Vector 148 Occ=0.000000D+00 E= 1.050675D+00 Symmetry=a' MO Center= 7.4D-01, -1.8D+00, -2.6D-22, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.159431 2 C s 7 2.981177 1 C px 248 -2.957253 24 C px 31 -2.241395 3 C s 69 -2.240877 6 C py 177 -1.878797 16 C s 35 -1.819581 3 C px 45 1.803022 4 C s 225 1.599823 21 C py 22 -1.559771 2 C py Vector 149 Occ=0.000000D+00 E= 1.063776D+00 Symmetry=a" MO Center= 2.8D-01, -7.0D-01, -6.0D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.297980 9 N pz 124 0.281115 11 C d -1 150 -0.257441 13 C pz 136 0.245727 12 C pz 27 -0.233096 2 C d 1 140 0.216966 12 C d 1 169 0.210377 15 C pz 74 0.208956 6 C d 1 202 -0.195534 18 O pz 23 -0.188701 2 C pz Vector 150 Occ=0.000000D+00 E= 1.083653D+00 Symmetry=a" MO Center= -1.3D-02, 2.4D-01, 1.2D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.456935 10 N pz 122 -0.449753 11 C pz 226 0.408418 21 C pz 171 0.375349 15 C d -1 124 0.364056 11 C d -1 169 0.358642 15 C pz 183 -0.349531 16 C pz 150 -0.321177 13 C pz 136 0.313125 12 C pz 27 0.232151 2 C d 1 Vector 151 Occ=0.000000D+00 E= 1.088713D+00 Symmetry=a' MO Center= 1.4D-01, -3.5D-01, 3.9D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -4.131349 2 C px 3 3.760942 1 C s 31 -3.529451 3 C s 144 -3.323062 13 C s 167 2.458473 15 C px 130 -2.159910 12 C s 36 -2.018431 3 C py 8 1.961448 1 C py 163 1.639940 15 C s 135 1.551706 12 C py Vector 152 Occ=0.000000D+00 E= 1.105044D+00 Symmetry=a' MO Center= -5.3D-02, 2.0D+00, 4.2D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.697869 15 C px 144 -2.762022 13 C s 177 2.669669 16 C s 149 -2.335017 13 C py 220 -2.130143 21 C s 120 -1.993708 11 C px 182 1.600326 16 C py 135 -1.576795 12 C py 244 1.350844 24 C s 3 -1.258974 1 C s Vector 153 Occ=0.000000D+00 E= 1.110767D+00 Symmetry=a" MO Center= -2.4D-02, -1.6D+00, 1.1D-11, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.459368 2 C d -1 23 0.430472 2 C pz 94 -0.363821 9 N pz 9 -0.275667 1 C pz 252 0.272881 24 C d -1 53 0.265316 4 C d -1 13 -0.227367 1 C d 1 37 -0.223030 3 C pz 136 -0.219499 12 C pz 171 -0.210581 15 C d -1 Vector 154 Occ=0.000000D+00 E= 1.120723D+00 Symmetry=a' MO Center= -8.8D-03, -4.2D-01, 1.3D-22, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 4.345191 11 C px 21 4.097125 2 C px 220 3.428437 21 C s 3 -3.109035 1 C s 31 2.903515 3 C s 130 -2.815346 12 C s 135 2.634280 12 C py 36 2.608046 3 C py 225 -2.378728 21 C py 8 -2.152987 1 C py Vector 155 Occ=0.000000D+00 E= 1.121606D+00 Symmetry=a" MO Center= 2.5D-02, 2.0D+00, -2.2D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 0.329661 15 C d -1 124 -0.318907 11 C d -1 122 0.307664 11 C pz 138 0.293056 12 C d -1 185 -0.267656 16 C d -1 152 -0.262728 13 C d -1 169 0.250136 15 C pz 228 0.248504 21 C d -1 108 -0.242061 10 N pz 23 0.214802 2 C pz Vector 156 Occ=0.000000D+00 E= 1.148376D+00 Symmetry=a' MO Center= 1.8D-01, 3.6D-01, -2.1D-22, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.905858 11 C px 167 -2.650274 15 C px 220 1.966696 21 C s 177 -1.884231 16 C s 149 1.822193 13 C py 135 1.700503 12 C py 182 -1.356028 16 C py 130 -1.241881 12 C s 225 -1.229583 21 C py 144 1.195465 13 C s Vector 157 Occ=0.000000D+00 E= 1.202045D+00 Symmetry=a' MO Center= 3.5D-02, 2.3D+00, -5.0D-23, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.529085 11 C s 121 3.122771 11 C py 163 2.990263 15 C s 21 2.830532 2 C px 120 -2.092473 11 C px 177 -2.101997 16 C s 3 -2.016545 1 C s 224 -1.875390 21 C px 144 -1.763117 13 C s 8 -1.709586 1 C py Vector 158 Occ=0.000000D+00 E= 1.215786D+00 Symmetry=a' MO Center= -2.6D-01, 9.2D-01, -5.7D-24, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 2.939427 15 C s 64 2.484831 6 C s 69 2.467899 6 C py 168 -2.439690 15 C py 17 2.423863 2 C s 220 -2.364223 21 C s 167 -1.962282 15 C px 22 -1.817968 2 C py 116 1.642234 11 C s 49 -1.540860 4 C px Vector 159 Occ=0.000000D+00 E= 1.255188D+00 Symmetry=a' MO Center= 1.1D-01, -8.5D-01, 1.8D-22, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 -2.725565 24 C s 248 2.728684 24 C px 69 2.556899 6 C py 64 2.470444 6 C s 22 -2.448347 2 C py 17 2.269417 2 C s 35 -2.207073 3 C px 225 2.199934 21 C py 121 -1.984306 11 C py 144 1.917726 13 C s Vector 160 Occ=0.000000D+00 E= 1.273320D+00 Symmetry=a' MO Center= -6.6D-02, -2.9D-01, -5.4D-23, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 2.995166 16 C s 45 -2.742336 4 C s 17 2.665203 2 C s 49 -2.259561 4 C px 69 2.245448 6 C py 8 2.220595 1 C py 22 -2.139897 2 C py 64 2.136000 6 C s 3 -2.075747 1 C s 163 -2.056479 15 C s Vector 161 Occ=0.000000D+00 E= 1.285965D+00 Symmetry=a' MO Center= 5.2D-02, -5.3D-01, -1.2D-22, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -3.163683 2 C s 3 3.046430 1 C s 220 2.792951 21 C s 21 -2.775866 2 C px 120 2.785289 11 C px 7 -2.206522 1 C px 116 -1.790487 11 C s 224 1.763240 21 C px 225 -1.609494 21 C py 130 -1.544048 12 C s Vector 162 Occ=0.000000D+00 E= 1.322621D+00 Symmetry=a' MO Center= -3.2D-02, -4.2D-01, 5.1D-23, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.527502 1 C s 220 -2.925548 21 C s 31 -2.861024 3 C s 177 2.810331 16 C s 244 -2.671920 24 C s 45 2.528792 4 C s 35 -2.340951 3 C px 130 2.351038 12 C s 144 -2.324872 13 C s 248 2.199290 24 C px Vector 163 Occ=0.000000D+00 E= 1.339170D+00 Symmetry=a" MO Center= -8.0D-01, 5.3D+00, 2.0D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 -0.938532 19 H pz 202 0.858005 18 O pz 169 -0.562737 15 C pz 183 0.417989 16 C pz 187 -0.249379 16 C d 1 171 -0.221298 15 C d -1 199 -0.183091 18 O pz 226 -0.181585 21 C pz 206 -0.158887 18 O d 1 150 0.120341 13 C pz Vector 164 Occ=0.000000D+00 E= 1.354507D+00 Symmetry=a' MO Center= 7.8D-02, -3.0D-01, 5.1D-25, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.055986 3 C s 130 -3.136185 12 C s 22 2.321490 2 C py 121 2.152849 11 C py 45 -1.813882 4 C s 107 1.815919 10 N py 35 1.595828 3 C px 21 1.565576 2 C px 144 1.444178 13 C s 93 1.417428 9 N py Vector 165 Occ=0.000000D+00 E= 1.439295D+00 Symmetry=a' MO Center= -1.1D-01, -1.2D-01, 2.3D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -4.423468 21 C s 120 -4.115411 11 C px 130 4.059195 12 C s 31 4.037333 3 C s 21 3.746354 2 C px 3 -3.521113 1 C s 177 2.413306 16 C s 17 -2.189739 2 C s 35 2.167387 3 C px 134 -2.142190 12 C px Vector 166 Occ=0.000000D+00 E= 1.444148D+00 Symmetry=a" MO Center= -1.2D-01, 9.0D-01, -2.9D-10, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.647233 21 C pz 183 -0.516911 16 C pz 126 -0.405283 11 C d 1 9 0.379364 1 C pz 150 0.354161 13 C pz 185 0.289668 16 C d -1 236 -0.290747 22 H pz 193 0.286214 17 H pz 122 -0.278278 11 C pz 136 -0.276175 12 C pz Vector 167 Occ=0.000000D+00 E= 1.462641D+00 Symmetry=a" MO Center= 1.3D-01, -1.4D+00, 1.1D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.548623 1 C pz 51 0.460233 4 C pz 250 -0.421886 24 C pz 27 0.387106 2 C d 1 136 0.364586 12 C pz 37 -0.358610 3 C pz 150 -0.318538 13 C pz 74 -0.313008 6 C d 1 183 0.297022 16 C pz 252 -0.296625 24 C d -1 Vector 168 Occ=0.000000D+00 E= 1.475195D+00 Symmetry=a' MO Center= 6.1D-02, -3.5D-01, 1.3D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -2.553423 11 C px 21 2.469689 2 C px 3 -2.187178 1 C s 220 -2.188922 21 C s 31 1.969460 3 C s 130 1.742927 12 C s 177 1.265971 16 C s 88 1.053010 9 N s 93 -1.013123 9 N py 244 1.014149 24 C s Vector 169 Occ=0.000000D+00 E= 1.478458D+00 Symmetry=a" MO Center= 2.5D-01, -3.6D+00, -7.5D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.769809 6 C pz 250 -0.689930 24 C pz 80 -0.394693 7 H pz 23 0.370060 2 C pz 254 -0.366307 24 C d 1 11 -0.356292 1 C d -1 72 0.338079 6 C d -1 260 0.335496 25 H pz 55 0.312481 4 C d 1 25 -0.304224 2 C d -1 Vector 170 Occ=0.000000D+00 E= 1.479931D+00 Symmetry=a' MO Center= 4.3D-02, -4.9D-01, -5.5D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -1.600104 10 N s 31 -1.559391 3 C s 3 1.549895 1 C s 88 1.457862 9 N s 21 -1.317615 2 C px 130 1.123943 12 C s 92 1.024610 9 N px 244 -1.021452 24 C s 106 0.987235 10 N px 121 -0.924667 11 C py Vector 171 Occ=0.000000D+00 E= 1.490983D+00 Symmetry=a" MO Center= -9.1D-02, 6.8D-02, 1.4D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.715098 11 C pz 51 0.578917 4 C pz 136 -0.543320 12 C pz 70 -0.508680 6 C pz 37 -0.392235 3 C pz 226 -0.359695 21 C pz 124 0.352656 11 C d -1 217 0.335216 20 H pz 230 0.322420 21 C d 1 171 -0.318483 15 C d -1 Vector 172 Occ=0.000000D+00 E= 1.510341D+00 Symmetry=a" MO Center= -1.5D-01, 2.8D-01, -9.7D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.699450 2 C pz 37 -0.691065 3 C pz 51 0.625325 4 C pz 169 -0.627552 15 C pz 150 0.555236 13 C pz 9 -0.536282 1 C pz 70 -0.496792 6 C pz 250 0.429004 24 C pz 171 0.404269 15 C d -1 183 0.385824 16 C pz Vector 173 Occ=0.000000D+00 E= 1.520282D+00 Symmetry=a' MO Center= 2.2D-02, -1.8D-01, -4.5D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.055436 2 C py 31 2.048450 3 C s 121 -1.626961 11 C py 102 -1.511977 10 N s 88 -1.304179 9 N s 130 1.242141 12 C s 21 1.118181 2 C px 35 1.074826 3 C px 120 -1.003388 11 C px 17 -0.748048 2 C s Vector 174 Occ=0.000000D+00 E= 1.527422D+00 Symmetry=a" MO Center= 1.2D-01, 1.1D+00, -5.0D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 0.801630 13 C pz 169 -0.773989 15 C pz 122 0.768745 11 C pz 136 -0.756526 12 C pz 183 0.733722 16 C pz 226 -0.703346 21 C pz 23 -0.659448 2 C pz 9 0.575676 1 C pz 37 0.562043 3 C pz 250 -0.416223 24 C pz Vector 175 Occ=0.000000D+00 E= 1.562129D+00 Symmetry=a" MO Center= 4.4D-02, -4.2D-01, 1.2D-10, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.475167 1 C pz 226 0.450038 21 C pz 23 -0.446020 2 C pz 122 -0.434119 11 C pz 241 -0.395535 23 H pz 136 0.383662 12 C pz 183 -0.373878 16 C pz 236 -0.372849 22 H pz 37 0.370480 3 C pz 250 -0.357940 24 C pz Vector 176 Occ=0.000000D+00 E= 1.562133D+00 Symmetry=a' MO Center= -7.5D-02, -1.1D+00, 6.2D-21, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 2.460958 10 N s 88 2.214074 9 N s 22 -2.092336 2 C py 3 -1.649500 1 C s 163 1.563307 15 C s 116 -1.533489 11 C s 121 1.392213 11 C py 17 -1.179699 2 C s 93 -1.116103 9 N py 21 1.103675 2 C px Vector 177 Occ=0.000000D+00 E= 1.563864D+00 Symmetry=a' MO Center= -9.3D-02, 6.6D-01, 3.3D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 3.215674 21 C s 130 3.017877 12 C s 121 -2.693718 11 C py 177 -2.530605 16 C s 116 -1.953777 11 C s 163 1.502699 15 C s 144 -1.469442 13 C s 224 1.387053 21 C px 134 -1.318652 12 C px 225 1.067371 21 C py Vector 178 Occ=0.000000D+00 E= 1.583317D+00 Symmetry=a' MO Center= -4.8D-02, 6.8D-01, -4.6D-22, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 3.381327 16 C s 220 -2.866323 21 C s 88 2.241676 9 N s 167 2.200960 15 C px 163 -2.127781 15 C s 31 -1.822942 3 C s 120 -1.688802 11 C px 116 1.461771 11 C s 181 1.463698 16 C px 22 -1.273621 2 C py Vector 179 Occ=0.000000D+00 E= 1.585704D+00 Symmetry=a' MO Center= 4.8D-02, 5.0D-01, -6.5D-22, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.278393 16 C s 167 2.601497 15 C px 220 -2.574903 21 C s 102 2.344703 10 N s 88 -2.039284 9 N s 17 1.853242 2 C s 181 1.799416 16 C px 130 -1.698562 12 C s 149 -1.564599 13 C py 135 -1.538031 12 C py Vector 180 Occ=0.000000D+00 E= 1.595391D+00 Symmetry=a' MO Center= 8.8D-02, -3.3D+00, -3.7D-24, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.622639 6 C s 244 -1.543414 24 C s 144 1.490003 13 C s 167 -1.435625 15 C px 45 -1.393542 4 C s 8 -1.028315 1 C py 36 -0.994529 3 C py 22 0.801482 2 C py 17 0.765987 2 C s 182 -0.765923 16 C py Vector 181 Occ=0.000000D+00 E= 1.603997D+00 Symmetry=a' MO Center= -8.0D-02, -1.1D+00, -4.8D-22, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.349626 11 C s 130 -2.580769 12 C s 31 -2.445481 3 C s 220 -2.304174 21 C s 177 2.168014 16 C s 45 1.603500 4 C s 64 -1.528638 6 C s 21 -1.424703 2 C px 149 -1.421379 13 C py 17 1.151548 2 C s Vector 182 Occ=0.000000D+00 E= 1.613327D+00 Symmetry=a' MO Center= 1.7D-02, 7.6D-01, -1.5D-21, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.249128 16 C s 116 3.296038 11 C s 167 3.112639 15 C px 31 -2.997178 3 C s 45 2.944980 4 C s 130 -2.830681 12 C s 17 2.578615 2 C s 3 -2.195049 1 C s 64 -1.737778 6 C s 149 -1.721248 13 C py Vector 183 Occ=0.000000D+00 E= 1.614349D+00 Symmetry=a' MO Center= -5.8D-02, 8.5D-01, 6.0D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 2.851495 21 C s 116 -2.454801 11 C s 144 -1.572395 13 C s 120 1.409332 11 C px 182 1.336306 16 C py 167 1.284556 15 C px 45 -1.000345 4 C s 224 0.827780 21 C px 3 0.780628 1 C s 134 -0.740595 12 C px Vector 184 Occ=0.000000D+00 E= 1.621289D+00 Symmetry=a' MO Center= -1.2D-01, -7.4D-01, -7.9D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 4.020023 13 C s 177 2.802538 16 C s 220 -2.734084 21 C s 163 -2.662300 15 C s 244 -2.664666 24 C s 130 -2.534110 12 C s 225 -1.778400 21 C py 3 1.628722 1 C s 148 -1.636051 13 C px 121 1.548196 11 C py Vector 185 Occ=0.000000D+00 E= 1.640541D+00 Symmetry=a" MO Center= -6.5D-02, -4.8D+00, -1.8D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.659155 7 H pz 61 0.592015 5 H pz 260 0.517820 25 H pz 72 0.429468 6 C d -1 53 0.313463 4 C d -1 85 0.270044 8 H pz 252 0.254167 24 C d -1 41 -0.236335 3 C d 1 55 -0.220368 4 C d 1 254 0.212319 24 C d 1 Vector 186 Occ=0.000000D+00 E= 1.650985D+00 Symmetry=a' MO Center= 2.1D-01, -2.2D-01, -4.5D-22, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 5.330932 4 C s 3 -4.726466 1 C s 17 4.524639 2 C s 31 -4.397654 3 C s 130 -4.081763 12 C s 144 3.800889 13 C s 244 3.540626 24 C s 64 -3.472775 6 C s 69 -2.616771 6 C py 248 -2.163605 24 C px Vector 187 Occ=0.000000D+00 E= 1.659040D+00 Symmetry=a' MO Center= -5.9D-02, 8.9D-02, -4.6D-22, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 8.410713 13 C s 130 -6.507971 12 C s 116 5.697365 11 C s 163 -5.155129 15 C s 220 -4.618012 21 C s 167 -3.952798 15 C px 31 -3.788407 3 C s 148 -3.772179 13 C px 134 3.568129 12 C px 21 -3.196481 2 C px Vector 188 Occ=0.000000D+00 E= 1.662118D+00 Symmetry=a" MO Center= 3.0D-01, 7.4D-01, -2.5D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.444244 20 H pz 160 0.408121 14 H pz 154 0.392774 13 C d 1 140 0.384768 12 C d 1 126 0.356495 11 C d 1 173 0.352970 15 C d 1 193 -0.339534 17 H pz 187 0.329997 16 C d 1 230 0.320813 21 C d 1 236 -0.300593 22 H pz Vector 189 Occ=0.000000D+00 E= 1.685683D+00 Symmetry=a" MO Center= 2.0D-01, -1.6D+00, -2.5D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 -0.467285 25 H pz 85 0.436128 8 H pz 61 0.385088 5 H pz 254 -0.359516 24 C d 1 241 -0.354722 23 H pz 217 0.339000 20 H pz 55 -0.333253 4 C d 1 41 -0.321721 3 C d 1 160 0.323065 14 H pz 13 -0.291893 1 C d 1 Vector 190 Occ=0.000000D+00 E= 1.699946D+00 Symmetry=a' MO Center= 4.4D-01, -2.2D-02, -5.5D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.234436 2 C s 88 -2.291130 9 N s 149 1.826447 13 C py 45 1.746516 4 C s 64 -1.717442 6 C s 135 1.690612 12 C py 177 -1.604382 16 C s 3 -1.590022 1 C s 121 -1.531609 11 C py 116 1.522357 11 C s Vector 191 Occ=0.000000D+00 E= 1.709637D+00 Symmetry=a' MO Center= -7.6D-02, -2.5D+00, 1.3D-22, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.502343 6 C s 17 -3.690337 2 C s 7 -2.927125 1 C px 248 2.463655 24 C px 49 -2.373478 4 C px 3 2.103639 1 C s 35 2.030718 3 C px 177 -1.858368 16 C s 116 -1.804219 11 C s 163 1.691418 15 C s Vector 192 Occ=0.000000D+00 E= 1.720007D+00 Symmetry=a' MO Center= 2.2D-02, 7.3D-01, 2.2D-22, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 5.013687 24 C s 163 -4.712592 15 C s 31 -4.462144 3 C s 45 4.186913 4 C s 64 -3.732982 6 C s 3 -3.592010 1 C s 116 3.574335 11 C s 17 3.404534 2 C s 177 3.145867 16 C s 69 -2.684820 6 C py Vector 193 Occ=0.000000D+00 E= 1.728216D+00 Symmetry=a" MO Center= -4.2D-01, 1.6D+00, 3.4D-11, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 236 0.590309 22 H pz 193 0.470912 17 H pz 187 -0.396972 16 C d 1 228 0.384763 21 C d -1 217 0.368742 20 H pz 140 0.334058 12 C d 1 154 0.333972 13 C d 1 171 0.290057 15 C d -1 230 -0.287210 21 C d 1 110 0.249245 10 N d -1 Vector 194 Occ=0.000000D+00 E= 1.730921D+00 Symmetry=a' MO Center= -3.0D-01, 6.5D-02, -4.7D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.876863 1 C s 45 -5.697794 4 C s 64 5.099622 6 C s 244 -5.077913 24 C s 31 4.359787 3 C s 17 -4.210964 2 C s 22 3.710066 2 C py 69 2.898626 6 C py 225 2.898968 21 C py 35 2.849368 3 C px Vector 195 Occ=0.000000D+00 E= 1.749979D+00 Symmetry=a' MO Center= -2.6D-02, 3.6D-01, 7.0D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 5.891766 21 C s 163 5.488484 15 C s 144 -5.303767 13 C s 177 -5.185814 16 C s 116 -4.624843 11 C s 130 4.512054 12 C s 17 3.931838 2 C s 121 -3.714150 11 C py 31 -3.676434 3 C s 224 3.664635 21 C px Vector 196 Occ=0.000000D+00 E= 1.752989D+00 Symmetry=a' MO Center= 4.6D-01, 6.6D-01, -5.4D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 5.046668 24 C s 45 4.726259 4 C s 31 -4.632721 3 C s 64 -4.586632 6 C s 3 -4.279552 1 C s 130 3.827435 12 C s 17 3.804775 2 C s 144 -3.242801 13 C s 22 -3.109475 2 C py 116 -2.834451 11 C s Vector 197 Occ=0.000000D+00 E= 1.759407D+00 Symmetry=a" MO Center= 2.9D-02, 2.6D+00, -2.8D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.760114 16 C d -1 138 0.718936 12 C d -1 152 0.618456 13 C d -1 228 0.594296 21 C d -1 230 0.395279 21 C d 1 140 -0.287182 12 C d 1 154 0.228369 13 C d 1 119 0.216284 11 C pz 124 0.192297 11 C d -1 122 0.169237 11 C pz Vector 198 Occ=0.000000D+00 E= 1.763307D+00 Symmetry=a" MO Center= 7.9D-02, -2.9D+00, 7.9D-13, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.703636 1 C d -1 39 0.598498 3 C d -1 53 0.567746 4 C d -1 252 0.555992 24 C d -1 55 0.403463 4 C d 1 254 -0.268320 24 C d 1 241 -0.264484 23 H pz 72 0.217337 6 C d -1 67 0.193177 6 C pz 260 -0.193960 25 H pz Vector 199 Occ=0.000000D+00 E= 1.774724D+00 Symmetry=a" MO Center= 2.1D-01, 3.2D-01, -1.2D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.531779 11 C d 1 173 0.510064 15 C d 1 27 0.410626 2 C d 1 74 0.396509 6 C d 1 152 0.333756 13 C d -1 217 -0.331384 20 H pz 160 -0.329097 14 H pz 39 -0.313403 3 C d -1 252 -0.268596 24 C d -1 138 -0.245896 12 C d -1 Vector 200 Occ=0.000000D+00 E= 1.799020D+00 Symmetry=a' MO Center= -1.2D-01, 2.5D+00, 3.9D-22, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 3.698307 15 C s 181 -1.497600 16 C px 120 1.446424 11 C px 168 -1.350005 15 C py 182 -1.293881 16 C py 144 -1.190722 13 C s 177 -1.162346 16 C s 224 1.107890 21 C px 45 -1.052304 4 C s 225 -1.010364 21 C py Vector 201 Occ=0.000000D+00 E= 1.809399D+00 Symmetry=a" MO Center= 1.9D-01, -1.6D+00, -1.3D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.539091 6 C d 1 27 0.491187 2 C d 1 252 -0.438657 24 C d -1 173 -0.425353 15 C d 1 241 -0.372344 23 H pz 126 -0.363412 11 C d 1 39 -0.351657 3 C d -1 41 0.309516 3 C d 1 80 0.253002 7 H pz 152 -0.236826 13 C d -1 Vector 202 Occ=0.000000D+00 E= 1.812578D+00 Symmetry=a' MO Center= -2.2D-01, -1.1D+00, -1.1D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 -4.800889 24 C s 31 4.670650 3 C s 177 4.163414 16 C s 130 -3.803589 12 C s 225 -3.044507 21 C py 17 -2.957467 2 C s 45 -2.903365 4 C s 8 -2.771840 1 C py 64 2.774367 6 C s 22 2.700139 2 C py Vector 203 Occ=0.000000D+00 E= 1.829148D+00 Symmetry=a' MO Center= 1.2D-01, -3.0D+00, 3.7D-23, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 3.330237 24 C s 64 -2.904942 6 C s 69 -2.100201 6 C py 45 2.048507 4 C s 248 -1.606303 24 C px 50 1.404034 4 C py 31 -1.336570 3 C s 36 1.297134 3 C py 22 -0.990974 2 C py 88 0.973469 9 N s Vector 204 Occ=0.000000D+00 E= 1.830100D+00 Symmetry=a" MO Center= -2.1D-01, -2.6D+00, 1.9D-10, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.529005 1 C d 1 80 -0.474966 7 H pz 85 0.476018 8 H pz 41 -0.431707 3 C d 1 72 -0.426439 6 C d -1 241 0.313839 23 H pz 53 0.297852 4 C d -1 98 -0.288938 9 N d 1 27 0.280784 2 C d 1 74 0.269808 6 C d 1 Vector 205 Occ=0.000000D+00 E= 1.839713D+00 Symmetry=a' MO Center= -7.7D-02, -4.2D+00, 6.2D-23, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.841952 2 C px 36 -1.780017 3 C py 17 1.736847 2 C s 244 1.685968 24 C s 45 -1.321790 4 C s 8 1.186935 1 C py 163 1.169479 15 C s 50 -1.156186 4 C py 64 -0.978620 6 C s 35 -0.801970 3 C px Vector 206 Occ=0.000000D+00 E= 1.846173D+00 Symmetry=a' MO Center= -1.9D-01, -2.9D+00, -2.5D-22, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.945333 2 C s 64 -3.603568 6 C s 68 3.266020 6 C px 49 3.236544 4 C px 116 -3.089975 11 C s 163 2.723479 15 C s 50 -2.506928 4 C py 36 -2.280218 3 C py 45 1.903652 4 C s 3 -1.628501 1 C s Vector 207 Occ=0.000000D+00 E= 1.854610D+00 Symmetry=a' MO Center= 3.3D-01, -1.2D+00, 5.4D-22, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 3.747171 24 C py 8 3.352834 1 C py 45 3.214636 4 C s 17 -3.086096 2 C s 116 -3.055330 11 C s 163 2.677174 15 C s 3 -2.631242 1 C s 68 2.177351 6 C px 182 -2.081063 16 C py 64 1.761884 6 C s Vector 208 Occ=0.000000D+00 E= 1.859210D+00 Symmetry=a' MO Center= 1.8D-01, 1.3D-01, 9.8D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.905146 11 C s 68 2.937430 6 C px 163 -2.828245 15 C s 249 2.551237 24 C py 177 -2.534061 16 C s 225 2.274023 21 C py 224 -2.089125 21 C px 148 -2.016641 13 C px 102 -1.926424 10 N s 135 1.788667 12 C py Vector 209 Occ=0.000000D+00 E= 1.885168D+00 Symmetry=a' MO Center= -3.8D-02, 1.2D+00, 1.5D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.394917 15 C px 144 -3.595507 13 C s 88 3.105137 9 N s 182 2.977005 16 C py 102 -2.627674 10 N s 177 2.529325 16 C s 8 2.500796 1 C py 220 2.223364 21 C s 181 2.143225 16 C px 249 2.152288 24 C py Vector 210 Occ=0.000000D+00 E= 1.915231D+00 Symmetry=a' MO Center= 3.0D-02, -8.1D-01, -3.5D-23, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.530066 2 C px 249 -3.387590 24 C py 36 3.208954 3 C py 68 -2.832239 6 C px 8 -2.735113 1 C py 102 -2.700267 10 N s 88 2.460698 9 N s 50 2.172456 4 C py 7 1.963986 1 C px 182 -1.876712 16 C py Vector 211 Occ=0.000000D+00 E= 1.936997D+00 Symmetry=a' MO Center= -1.2D-01, 5.7D-01, -2.3D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 4.549105 11 C px 182 -4.505584 16 C py 167 -4.366204 15 C px 225 -4.068739 21 C py 135 3.996095 12 C py 21 -3.671718 2 C px 149 3.683372 13 C py 224 3.460859 21 C px 36 -2.890585 3 C py 8 2.859200 1 C py Vector 212 Occ=0.000000D+00 E= 1.969695D+00 Symmetry=a" MO Center= 2.5D-01, 2.4D+00, -1.2D-10, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.561741 12 C d 1 154 -0.524784 13 C d 1 160 -0.517234 14 H pz 217 0.495480 20 H pz 187 -0.488479 16 C d 1 236 -0.481182 22 H pz 230 0.460266 21 C d 1 193 0.416831 17 H pz 152 0.399337 13 C d -1 228 -0.370778 21 C d -1 Vector 213 Occ=0.000000D+00 E= 1.974587D+00 Symmetry=a" MO Center= -1.8D-01, 4.8D-01, 3.5D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 0.515725 16 C d 1 193 -0.434047 17 H pz 154 -0.408186 13 C d 1 110 0.400486 10 N d -1 112 0.341683 10 N d 1 55 -0.335566 4 C d 1 108 0.316666 10 N pz 25 0.298233 2 C d -1 171 -0.289052 15 C d -1 13 0.282492 1 C d 1 Vector 214 Occ=0.000000D+00 E= 1.974995D+00 Symmetry=a' MO Center= -2.3D-01, -9.9D-01, -4.0D-23, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.532883 4 C s 144 -2.822800 13 C s 36 2.619525 3 C py 135 2.495549 12 C py 50 2.057182 4 C py 31 -1.789050 3 C s 120 1.642801 11 C px 149 1.620071 13 C py 177 1.540460 16 C s 102 -1.532551 10 N s Vector 215 Occ=0.000000D+00 E= 1.976742D+00 Symmetry=a" MO Center= 1.2D-01, -2.9D+00, -6.9D-11, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.554485 3 C d 1 254 -0.555246 24 C d 1 85 -0.491554 8 H pz 260 -0.488310 25 H pz 241 0.434212 23 H pz 61 0.404807 5 H pz 13 0.388866 1 C d 1 11 -0.379183 1 C d -1 53 0.372990 4 C d -1 55 -0.368453 4 C d 1 Vector 216 Occ=0.000000D+00 E= 1.993026D+00 Symmetry=a' MO Center= 5.5D-01, -4.6D+00, -6.0D-23, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.913232 6 C s 244 -5.670241 24 C s 45 -4.341579 4 C s 3 3.548398 1 C s 69 3.006777 6 C py 248 2.742740 24 C px 49 -2.023183 4 C px 31 1.725520 3 C s 17 -1.511255 2 C s 8 -1.415862 1 C py Vector 217 Occ=0.000000D+00 E= 2.001196D+00 Symmetry=a' MO Center= -2.0D-01, -2.7D-01, 2.0D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.657939 3 C s 21 3.263676 2 C px 144 -3.030236 13 C s 130 2.900917 12 C s 167 2.797993 15 C px 3 -2.778948 1 C s 120 -2.632648 11 C px 177 2.292718 16 C s 220 -2.197217 21 C s 35 1.946499 3 C px Vector 218 Occ=0.000000D+00 E= 2.029871D+00 Symmetry=a' MO Center= -3.9D-01, 1.9D+00, -1.1D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 3.514453 15 C s 31 3.434572 3 C s 120 3.330316 11 C px 220 3.084479 21 C s 21 2.858638 2 C px 177 -2.647489 16 C s 130 -2.504637 12 C s 196 -2.491347 18 O s 135 2.213755 12 C py 224 2.069019 21 C px Vector 219 Occ=0.000000D+00 E= 2.059766D+00 Symmetry=a' MO Center= 4.7D-01, 2.0D+00, 9.1D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 5.329331 15 C s 130 4.653814 12 C s 144 -4.622720 13 C s 148 3.354295 13 C px 116 -3.108328 11 C s 21 -2.982852 2 C px 120 -2.978932 11 C px 134 -2.932412 12 C px 3 2.530584 1 C s 88 -2.522620 9 N s Vector 220 Occ=0.000000D+00 E= 2.088940D+00 Symmetry=a' MO Center= -1.1D-01, -1.3D-01, -3.3D-22, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 4.921139 21 C s 3 4.451227 1 C s 120 2.957447 11 C px 177 -2.746210 16 C s 17 -2.556041 2 C s 244 -2.456456 24 C s 102 -2.374569 10 N s 22 2.155260 2 C py 224 2.034057 21 C px 121 -1.873899 11 C py Vector 221 Occ=0.000000D+00 E= 2.097554D+00 Symmetry=a' MO Center= -6.8D-01, 4.9D+00, -2.1D-23, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 3.077534 15 C s 177 -2.803936 16 C s 167 -1.853082 15 C px 181 -1.627756 16 C px 120 1.104577 11 C px 135 1.075067 12 C py 149 1.043599 13 C py 210 -0.944199 19 H px 220 0.933386 21 C s 182 -0.830791 16 C py Vector 222 Occ=0.000000D+00 E= 2.098755D+00 Symmetry=a" MO Center= 1.9D-02, -1.6D+00, -1.7D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.581172 6 C d -1 55 0.476028 4 C d 1 80 0.406709 7 H pz 96 -0.406709 9 N d -1 254 -0.400089 24 C d 1 98 -0.343564 9 N d 1 187 0.334399 16 C d 1 260 -0.320365 25 H pz 61 -0.310278 5 H pz 140 0.310930 12 C d 1 Vector 223 Occ=0.000000D+00 E= 2.152255D+00 Symmetry=a" MO Center= 3.0D-02, 3.0D-01, 3.7D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -0.585655 12 C d -1 173 -0.552965 15 C d 1 126 0.549923 11 C d 1 185 0.544896 16 C d -1 152 -0.535911 13 C d -1 228 0.473884 21 C d -1 53 -0.446938 4 C d -1 39 -0.408513 3 C d -1 74 -0.373735 6 C d 1 230 0.345461 21 C d 1 Vector 224 Occ=0.000000D+00 E= 2.152973D+00 Symmetry=a' MO Center= 2.6D-02, -3.0D-01, -6.8D-23, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 5.834383 11 C s 220 -5.755045 21 C s 3 5.693508 1 C s 17 -5.534460 2 C s 130 -3.952610 12 C s 31 3.612615 3 C s 244 -3.554940 24 C s 121 3.513854 11 C py 177 3.430219 16 C s 22 3.356154 2 C py Vector 225 Occ=0.000000D+00 E= 2.176298D+00 Symmetry=a' MO Center= -1.0D-01, 7.7D-01, -2.5D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.030784 12 C s 31 4.411692 3 C s 144 -4.395146 13 C s 116 -4.345373 11 C s 17 -4.133279 2 C s 168 -2.599693 15 C py 134 -2.505948 12 C px 163 2.209405 15 C s 35 2.157534 3 C px 149 2.141560 13 C py Vector 226 Occ=0.000000D+00 E= 2.194958D+00 Symmetry=a" MO Center= 2.6D-02, -1.5D+00, 5.9D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.625288 2 C d 1 39 -0.595862 3 C d -1 74 -0.587740 6 C d 1 252 0.547790 24 C d -1 53 -0.524380 4 C d -1 11 0.476479 1 C d -1 126 -0.474154 11 C d 1 138 0.412555 12 C d -1 13 0.395489 1 C d 1 185 -0.386849 16 C d -1 Vector 227 Occ=0.000000D+00 E= 2.199028D+00 Symmetry=a' MO Center= -1.0D-01, 3.4D+00, -2.0D-23, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 5.030717 16 C s 168 4.130598 15 C py 220 -3.965347 21 C s 196 -3.489109 18 O s 17 -2.849070 2 C s 181 2.395062 16 C px 31 2.340593 3 C s 116 -2.098355 11 C s 149 -2.094387 13 C py 144 1.972423 13 C s Vector 228 Occ=0.000000D+00 E= 2.253016D+00 Symmetry=a" MO Center= 9.6D-02, -1.2D+00, -4.2D-12, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.568496 11 C d -1 25 0.465397 2 C d -1 41 -0.454458 3 C d 1 55 0.431539 4 C d 1 11 -0.405509 1 C d -1 140 -0.400807 12 C d 1 72 0.397905 6 C d -1 110 0.356952 10 N d -1 254 -0.332339 24 C d 1 108 0.314569 10 N pz Vector 229 Occ=0.000000D+00 E= 2.284458D+00 Symmetry=a' MO Center= -2.7D-01, 3.9D+00, -7.6D-23, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 4.719411 13 C s 177 -4.623238 16 C s 167 -2.934165 15 C px 130 -2.782592 12 C s 220 2.576321 21 C s 148 -2.068333 13 C px 181 -1.493505 16 C px 134 1.465530 12 C px 120 1.257424 11 C px 224 1.108852 21 C px Vector 230 Occ=0.000000D+00 E= 2.372573D+00 Symmetry=a' MO Center= 7.9D-02, -4.7D+00, 3.6D-23, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.378299 1 C s 31 1.069031 3 C s 79 -0.942574 7 H py 76 -0.848492 7 H s 22 0.825119 2 C py 57 -0.788939 5 H s 258 0.774480 25 H px 256 -0.758599 25 H s 59 -0.708152 5 H px 66 -0.672049 6 C py Vector 231 Occ=0.000000D+00 E= 2.392278D+00 Symmetry=a' MO Center= 2.2D-02, 1.3D+00, -3.0D-22, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -3.139797 12 C s 116 2.857598 11 C s 163 2.380453 15 C s 121 1.974449 11 C py 31 -1.648570 3 C s 177 -1.521525 16 C s 220 -1.348116 21 C s 134 1.299382 12 C px 168 -1.210550 15 C py 22 -1.099110 2 C py Vector 232 Occ=0.000000D+00 E= 2.407036D+00 Symmetry=a' MO Center= -4.3D-01, -1.8D+00, -1.3D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.147406 3 C s 17 -3.115450 2 C s 64 -2.384029 6 C s 22 1.748285 2 C py 244 1.623577 24 C s 163 1.496781 15 C s 116 1.431958 11 C s 177 -1.408311 16 C s 35 1.378603 3 C px 88 -1.109316 9 N s Vector 233 Occ=0.000000D+00 E= 2.408706D+00 Symmetry=a" MO Center= 1.3D-02, -6.7D-01, 6.1D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.628606 9 N d -1 110 -0.616875 10 N d -1 25 0.597381 2 C d -1 124 -0.558466 11 C d -1 13 0.303070 1 C d 1 41 -0.304360 3 C d 1 98 0.283551 9 N d 1 230 -0.265823 21 C d 1 112 -0.260333 10 N d 1 140 0.257144 12 C d 1 Vector 234 Occ=0.000000D+00 E= 2.416254D+00 Symmetry=a' MO Center= 1.4D-01, 1.1D+00, -1.7D-23, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.676064 12 C s 31 -2.072591 3 C s 144 -1.545089 13 C s 3 1.327913 1 C s 244 -1.329670 24 C s 116 -1.306658 11 C s 45 1.074999 4 C s 17 1.034472 2 C s 220 -1.015610 21 C s 148 0.948525 13 C px Vector 235 Occ=0.000000D+00 E= 2.420819D+00 Symmetry=a' MO Center= 3.1D-02, -3.1D+00, -3.1D-23, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 2.391454 24 C s 144 1.990313 13 C s 3 -1.918070 1 C s 45 -1.902754 4 C s 31 1.604805 3 C s 163 -1.490863 15 C s 130 -1.373569 12 C s 220 1.280004 21 C s 21 1.059982 2 C px 35 0.992003 3 C px Vector 236 Occ=0.000000D+00 E= 2.433370D+00 Symmetry=a' MO Center= 4.6D-01, -1.8D+00, -3.7D-24, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.864943 4 C s 3 3.660032 1 C s 31 -2.785799 3 C s 64 -2.581469 6 C s 220 -1.481369 21 C s 17 -1.422609 2 C s 49 1.174055 4 C px 50 1.156630 4 C py 21 -1.011321 2 C px 36 0.903628 3 C py Vector 237 Occ=0.000000D+00 E= 2.464751D+00 Symmetry=a' MO Center= 1.9D-01, 5.2D-01, -3.3D-22, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.148641 12 C s 144 -5.543685 13 C s 31 3.317593 3 C s 45 -2.969585 4 C s 120 -2.911568 11 C px 163 2.631067 15 C s 220 -2.595962 21 C s 134 -2.289611 12 C px 21 1.782186 2 C px 102 -1.695690 10 N s Vector 238 Occ=0.000000D+00 E= 2.497806D+00 Symmetry=a' MO Center= -2.4D-01, -1.4D+00, -5.7D-22, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 3.471908 24 C s 64 -3.034060 6 C s 177 2.637370 16 C s 21 -1.995412 2 C px 163 -1.753052 15 C s 225 -1.680304 21 C py 220 -1.628152 21 C s 121 1.566629 11 C py 130 -1.535412 12 C s 120 1.520470 11 C px Vector 239 Occ=0.000000D+00 E= 2.528985D+00 Symmetry=a' MO Center= 5.4D-01, -1.3D-01, -1.1D-10, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.825310 16 C s 244 -1.669763 24 C s 116 1.506626 11 C s 163 -1.249913 15 C s 107 -1.145036 10 N py 3 1.107377 1 C s 220 -0.923173 21 C s 45 0.722816 4 C s 141 0.651989 12 C d 2 68 0.646415 6 C px Vector 240 Occ=0.000000D+00 E= 2.568237D+00 Symmetry=a' MO Center= -4.5D-01, 5.0D-01, 5.5D-11, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -3.689598 21 C s 177 3.668148 16 C s 3 -1.399301 1 C s 225 -1.354543 21 C py 116 1.338526 11 C s 182 -1.297704 16 C py 163 -1.019097 15 C s 244 0.944671 24 C s 31 -0.887786 3 C s 22 -0.856934 2 C py Vector 241 Occ=0.000000D+00 E= 2.602312D+00 Symmetry=a' MO Center= 1.9D-01, 2.1D+00, -7.1D-11, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 -6.185879 13 C s 130 5.888349 12 C s 220 5.436102 21 C s 177 -5.221624 16 C s 116 -3.493535 11 C s 244 2.830940 24 C s 163 2.678194 15 C s 149 2.610035 13 C py 31 -2.575380 3 C s 45 2.547569 4 C s Vector 242 Occ=0.000000D+00 E= 2.604955D+00 Symmetry=a" MO Center= 2.1D-02, -4.6D-01, 4.1D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.716590 9 N d 1 112 0.714790 10 N d 1 110 -0.598025 10 N d -1 96 -0.592814 9 N d -1 94 -0.341441 9 N pz 108 0.340035 10 N pz 27 -0.305569 2 C d 1 126 -0.304910 11 C d 1 13 -0.214214 1 C d 1 230 -0.211358 21 C d 1 Vector 243 Occ=0.000000D+00 E= 2.650159D+00 Symmetry=a' MO Center= 5.4D-02, -1.5D+00, -5.9D-23, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.911434 4 C s 244 3.737242 24 C s 31 -3.479312 3 C s 3 -2.826606 1 C s 177 -2.697279 16 C s 163 2.438386 15 C s 220 2.449993 21 C s 102 -1.992646 10 N s 64 -1.900886 6 C s 50 1.756237 4 C py Vector 244 Occ=0.000000D+00 E= 2.673096D+00 Symmetry=a' MO Center= -5.6D-03, 5.8D-01, -1.1D-22, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -7.703980 21 C s 163 -7.570949 15 C s 130 -7.477440 12 C s 144 7.490357 13 C s 116 7.334081 11 C s 177 7.196634 16 C s 121 4.140854 11 C py 64 3.556102 6 C s 244 -3.423071 24 C s 31 3.366686 3 C s Vector 245 Occ=0.000000D+00 E= 2.695266D+00 Symmetry=a' MO Center= 2.7D-02, -2.0D+00, -1.5D-21, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 9.527773 1 C s 17 -9.307453 2 C s 45 -9.017636 4 C s 64 9.041907 6 C s 244 -8.969783 24 C s 31 8.093558 3 C s 116 -5.545446 11 C s 69 4.339705 6 C py 220 4.112206 21 C s 163 3.995189 15 C s Vector 246 Occ=0.000000D+00 E= 2.702495D+00 Symmetry=a' MO Center= 6.7D-02, -1.7D+00, -4.9D-23, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.224938 11 C s 220 -3.036424 21 C s 3 2.844380 1 C s 163 -2.744486 15 C s 17 -2.543710 2 C s 45 -2.435132 4 C s 177 2.387332 16 C s 144 2.261228 13 C s 64 2.176299 6 C s 130 -2.041214 12 C s Vector 247 Occ=0.000000D+00 E= 2.755669D+00 Symmetry=a' MO Center= -9.6D-03, -1.7D+00, -9.7D-23, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.233846 2 C s 31 -3.580085 3 C s 64 -3.378123 6 C s 244 3.287378 24 C s 45 3.087220 4 C s 3 -2.907949 1 C s 7 2.126482 1 C px 248 -2.114780 24 C px 50 2.055406 4 C py 69 -1.705344 6 C py Vector 248 Occ=0.000000D+00 E= 2.792673D+00 Symmetry=a' MO Center= 1.4D-01, -2.1D-01, -8.8D-24, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.027657 2 C s 102 5.203947 10 N s 116 -5.187176 11 C s 88 -4.806446 9 N s 64 -3.855665 6 C s 3 -3.285746 1 C s 31 -3.175262 3 C s 45 3.098683 4 C s 244 3.005886 24 C s 163 2.716625 15 C s Vector 249 Occ=0.000000D+00 E= 2.839947D+00 Symmetry=a' MO Center= 5.6D-02, -2.6D+00, -1.4D-22, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 3.169569 9 N s 102 -2.829575 10 N s 116 2.093658 11 C s 17 -1.249105 2 C s 130 -1.043841 12 C s 28 1.032490 2 C d 2 244 1.027273 24 C s 22 -1.010875 2 C py 75 0.958749 6 C d 2 76 0.937648 7 H s Vector 250 Occ=0.000000D+00 E= 2.869409D+00 Symmetry=a" MO Center= -2.5D-01, 5.3D+00, 6.0D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 0.804175 18 O d 1 204 -0.631166 18 O d -1 202 0.396896 18 O pz 212 -0.398833 19 H pz 171 -0.373532 15 C d -1 173 -0.224729 15 C d 1 169 -0.198688 15 C pz 154 -0.189124 13 C d 1 185 0.137605 16 C d -1 183 0.084623 16 C pz Vector 251 Occ=0.000000D+00 E= 2.889507D+00 Symmetry=a' MO Center= -2.8D-02, -1.7D+00, -2.0D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.118209 3 C s 130 1.711854 12 C s 144 -1.618806 13 C s 21 1.353008 2 C px 45 -1.277081 4 C s 120 -1.157896 11 C px 167 1.011379 15 C px 17 -0.951787 2 C s 10 -0.870505 1 C d -2 38 -0.851281 3 C d -2 Vector 252 Occ=0.000000D+00 E= 2.893312D+00 Symmetry=a' MO Center= 9.5D-02, 6.8D-01, -4.4D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.028880 12 C s 144 -1.871108 13 C s 120 -1.713313 11 C px 167 1.637575 15 C px 220 -1.171060 21 C s 177 1.074584 16 C s 182 1.058908 16 C py 225 1.023211 21 C py 31 -0.978670 3 C s 151 -0.911068 13 C d -2 Vector 253 Occ=0.000000D+00 E= 2.938283D+00 Symmetry=a" MO Center= -2.4D-01, 5.3D+00, 1.1D-10, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.811630 18 O d -1 206 0.662510 18 O d 1 171 0.456122 15 C d -1 212 -0.350751 19 H pz 187 -0.210642 16 C d 1 152 -0.149863 13 C d -1 173 -0.105443 15 C d 1 138 -0.081967 12 C d -1 193 0.080266 17 H pz 160 0.076852 14 H pz Vector 254 Occ=0.000000D+00 E= 3.131074D+00 Symmetry=a' MO Center= -9.4D-02, 1.6D-01, 2.5D-11, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 3.512629 9 N s 102 -3.237144 10 N s 17 -2.006341 2 C s 106 1.656439 10 N px 92 1.369796 9 N px 31 1.282797 3 C s 135 1.278933 12 C py 64 1.189668 6 C s 107 1.142758 10 N py 177 -1.144401 16 C s Vector 255 Occ=0.000000D+00 E= 3.141639D+00 Symmetry=a' MO Center= 6.2D-02, 3.9D-01, 8.6D-12, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -2.329783 16 C s 102 2.205994 10 N s 130 2.112351 12 C s 163 2.038378 15 C s 116 -2.013949 11 C s 220 1.308814 21 C s 88 -1.198648 9 N s 92 -1.202461 9 N px 144 -1.054302 13 C s 134 -0.904388 12 C px Vector 256 Occ=0.000000D+00 E= 3.184943D+00 Symmetry=a' MO Center= -1.4D-01, 3.5D+00, 3.2D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 3.569875 15 C s 177 -2.781902 16 C s 116 -2.097379 11 C s 220 2.061327 21 C s 196 -2.038259 18 O s 181 -1.556795 16 C px 224 1.528106 21 C px 167 -1.365513 15 C px 31 -1.132870 3 C s 130 1.122555 12 C s Vector 257 Occ=0.000000D+00 E= 3.303312D+00 Symmetry=a' MO Center= -7.2D-02, 4.4D+00, -1.1D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.239815 15 C px 182 1.111338 16 C py 200 -0.831720 18 O px 168 0.779445 15 C py 203 0.755933 18 O d -2 170 0.728630 15 C d -2 225 0.688577 21 C py 181 0.660771 16 C px 141 -0.642998 12 C d 2 127 -0.623691 11 C d 2 Vector 258 Occ=0.000000D+00 E= 3.537399D+00 Symmetry=a' MO Center= -1.9D-01, 3.4D+00, -3.2D-12, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -3.354338 16 C s 163 3.158700 15 C s 220 2.761894 21 C s 116 -2.429028 11 C s 130 2.312128 12 C s 144 -2.292468 13 C s 196 -1.713534 18 O s 227 1.109005 21 C d -2 174 -1.088164 15 C d 2 181 -1.086049 16 C px Vector 259 Occ=0.000000D+00 E= 3.595285D+00 Symmetry=a' MO Center= -2.3D-02, -3.4D+00, -2.8D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.538583 4 C s 244 2.480955 24 C s 64 -2.321521 6 C s 31 -2.257977 3 C s 3 -2.109873 1 C s 17 2.093105 2 C s 75 1.421136 6 C d 2 52 1.403979 4 C d -2 10 -1.343061 1 C d -2 28 -1.196828 2 C d 2 Vector 260 Occ=0.000000D+00 E= 3.767049D+00 Symmetry=a' MO Center= -1.8D-01, 4.9D+00, 1.8D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 1.762174 13 C s 130 -1.518707 12 C s 208 1.433187 19 H s 196 -1.183132 18 O s 200 1.172729 18 O px 167 -1.141358 15 C px 207 -1.020563 18 O d 2 182 -0.953180 16 C py 210 0.950031 19 H px 151 0.759685 13 C d -2 center of mass -------------- x = 0.00604909 y = 0.03799083 z = 0.00000000 moments of inertia (a.u.) ------------------ 8049.842316900489 -0.000000000000 0.000000000000 -0.000000000000 670.927501490804 0.000000000000 0.000000000000 0.000000000000 8720.769818391293 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -52.000000 -52.000000 104.000000 1 1 0 0 -0.514303 -0.257152 -0.257152 0.000000 1 0 1 0 0.359295 0.179647 0.179647 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -57.005159 -229.947432 -229.947432 402.889705 2 1 1 0 -6.067187 0.845408 0.845408 -7.758004 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -50.937939 -2182.815710 -2182.815710 4314.693481 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -67.476530 -33.738265 -33.738265 0.000000 NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 520 Alpha orbitals : 260 Beta orbitals : 260 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 260 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 : 104 Alpha electrons : 52 Beta electrons : 52 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 26146800 doubles Available MA space size is 26175236 doubles Length of a trial vector is 10816 Algorithm : Incore multiple tensor contraction Max subspace size reduced from 5000 to 479 Estimated peak GA usage is 23806016 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 52 53 a' -0.217 -0.079 3.750 2 1 51 53 a" -0.226 -0.079 3.981 3 1 50 53 a' -0.257 -0.079 4.830 4 1 49 53 a' -0.263 -0.079 4.999 5 1 48 53 a' -0.267 -0.079 5.099 -------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 5 0 0.29E+00 0.10+100 643.9 2 15 0 0.11E+00 0.29E-01 947.9 3 25 0 0.33E-01 0.39E-02 980.5 4 35 0 0.14E-01 0.78E-03 1043.8 5 45 1 0.41E-02 0.97E-04 1008.1 6 53 1 0.12E-02 0.93E-05 920.1 7 61 1 0.37E-03 0.86E-06 912.8 8 67 4 0.12E-03 0.81E-07 746.8 9 69 5 0.95E-04 0.66E-08 464.9 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state a' -648.027673386000 a.u. ---------------------------------------------------------------------------- Root 1 singlet a" 0.095756005 a.u. 2.6057 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00140 Transition Moments XX 0.00000 XY 0.00000 XZ 0.52587 Transition Moments YY -0.00000 YZ 0.01719 ZZ 0.00000 Dipole Oscillator Strength 0.0000001243 Electric Quadrupole 0.0000000013 Magnetic Dipole 0.0000006726 Total Oscillator Strength 0.0000007981 Occ. 51 a' --- Virt. 53 a" -0.99619 X Occ. 51 a' --- Virt. 53 a" 0.05375 Y Occ. 51 a' --- Virt. 58 a" 0.10246 X ---------------------------------------------------------------------------- Root 2 singlet a' 0.130735364 a.u. 3.5575 eV ---------------------------------------------------------------------------- Transition Moments X 0.12768 Y -3.06190 Z -0.00000 Transition Moments XX 0.14582 XY 0.56658 XZ 0.00000 Transition Moments YY 1.06255 YZ -0.00000 ZZ 0.07208 Dipole Oscillator Strength 0.8185349398 Electric Quadrupole 0.0000000074 Magnetic Dipole 0.0000000147 Total Oscillator Strength 0.8185349619 Occ. 52 a" --- Virt. 53 a" 0.99835 X Occ. 52 a" --- Virt. 53 a" -0.10951 Y ---------------------------------------------------------------------------- Root 3 singlet a' 0.152754395 a.u. 4.1567 eV ---------------------------------------------------------------------------- Transition Moments X 0.28418 Y 0.17771 Z 0.00000 Transition Moments XX -0.18148 XY -1.93908 XZ 0.00000 Transition Moments YY -0.66961 YZ -0.00000 ZZ 0.02414 Dipole Oscillator Strength 0.0114403481 Electric Quadrupole 0.0000000738 Magnetic Dipole 0.0000004695 Total Oscillator Strength 0.0114408914 Occ. 48 a" --- Virt. 55 a" 0.07092 X Occ. 49 a" --- Virt. 53 a" -0.05120 X Occ. 49 a" --- Virt. 55 a" 0.11676 X Occ. 50 a" --- Virt. 53 a" 0.95715 X Occ. 52 a" --- Virt. 55 a" 0.24303 X ---------------------------------------------------------------------------- Root 4 singlet a' 0.158216116 a.u. 4.3053 eV ---------------------------------------------------------------------------- Transition Moments X -0.09633 Y -0.23643 Z -0.00000 Transition Moments XX -0.25799 XY -0.22627 XZ 0.00000 Transition Moments YY 1.08403 YZ -0.00000 ZZ 0.01668 Dipole Oscillator Strength 0.0068747037 Electric Quadrupole 0.0000000117 Magnetic Dipole 0.0000003336 Total Oscillator Strength 0.0068750490 Occ. 48 a" --- Virt. 53 a" -0.66229 X Occ. 49 a" --- Virt. 53 a" 0.62062 X Occ. 49 a" --- Virt. 54 a" 0.05149 X Occ. 52 a" --- Virt. 54 a" -0.40562 X ---------------------------------------------------------------------------- Root 5 singlet a' 0.170257026 a.u. 4.6329 eV ---------------------------------------------------------------------------- Transition Moments X 0.04121 Y 0.45508 Z -0.00000 Transition Moments XX 0.11220 XY 1.26866 XZ -0.00000 Transition Moments YY -8.79323 YZ -0.00000 ZZ -0.04442 Dipole Oscillator Strength 0.0236997392 Electric Quadrupole 0.0000007251 Magnetic Dipole 0.0000002223 Total Oscillator Strength 0.0237006865 Occ. 48 a" --- Virt. 53 a" -0.61767 X Occ. 49 a" --- Virt. 53 a" -0.71147 X Occ. 49 a" --- Virt. 54 a" 0.07308 X Occ. 50 a" --- Virt. 53 a" -0.07374 X Occ. 50 a" --- Virt. 55 a" 0.08445 X Occ. 52 a" --- Virt. 54 a" -0.07798 X Occ. 52 a" --- Virt. 55 a" 0.06014 X Occ. 52 a" --- Virt. 56 a" 0.26664 X Target root = 1 Target symmetry = none Ground state energy = -648.027673386000 Excitation energy = 0.095756005244 Excited state energy = -647.931917380756 stored tddft:energy -647.93191738075552 Task times cpu: 4438.7s wall: 8902.8s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1086 1086 1.77e+07 2.59e+06 1.42e+07 375 0 5166 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 3.18e+10 2.11e+09 4.13e+10 5.41e+05 0.00e+00 4.13e+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: 166306816 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 18597544 22526696 maximum total K-bytes 18598 22527 maximum total M-bytes 19 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: 4438.7s wall: 8904.5s [0] ARMCI Warning: Freed 1 leaked allocations