argument 1 = azo-nh2_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 13:11:57 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = azo-nh2_excit.nw prefix = azonh2excit. data base = ./azonh2excit.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 13107194 doubles = 100.0 Mbytes stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 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 1.10311971 -2.77841121 -0.00543853 2 C 6.0000 -0.19548299 -2.23461593 -0.00267430 3 C 6.0000 -1.30569075 -3.09319245 -0.00024077 4 C 6.0000 -1.12816745 -4.47799538 -0.00029522 5 H 1.0000 -1.99806327 -5.13869158 0.00159456 6 C 6.0000 0.16242048 -5.01527252 -0.00293204 7 H 1.0000 0.30571777 -6.09829910 -0.00311581 8 H 1.0000 -2.30103901 -2.64455803 0.00161638 9 N 7.0000 -0.49292348 -0.84706907 -0.00233720 10 N 7.0000 0.51757124 -0.09213831 -0.00263532 11 C 6.0000 0.23761565 1.28768923 -0.00298760 12 C 6.0000 1.34939044 2.14661803 0.00071215 13 C 6.0000 1.19086812 3.52727505 0.00373647 14 H 1.0000 2.06756288 4.18021790 0.00585883 15 C 6.0000 -0.09975764 4.09522136 0.00190309 16 C 6.0000 -1.21939083 3.22883739 -0.00196071 17 H 1.0000 -2.22550015 3.65777951 -0.00528087 18 N 7.0000 -0.27396130 5.46957014 -0.05410980 19 H 1.0000 2.34436893 1.69714762 0.00409314 20 C 6.0000 -1.05429026 1.85352656 -0.00387309 21 H 1.0000 -1.91453117 1.18385868 -0.00423020 22 H 1.0000 1.95363216 -2.09680081 -0.00759494 23 C 6.0000 1.27432843 -4.16016525 -0.00554624 24 H 1.0000 2.28306316 -4.58055480 -0.00782013 25 H 1.0000 -1.16681531 5.81908540 0.27764994 26 H 1.0000 0.50702137 6.03118663 0.26838619 Atomic Mass ----------- C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 843.6399219947 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.40787 2 Stretch 1 22 1.08994 3 Stretch 1 23 1.39232 4 Stretch 2 3 1.40347 5 Stretch 2 9 1.41907 6 Stretch 3 4 1.39614 7 Stretch 3 8 1.09178 8 Stretch 4 5 1.09236 9 Stretch 4 6 1.39796 10 Stretch 6 7 1.09247 11 Stretch 6 23 1.40270 12 Stretch 9 10 1.26136 13 Stretch 10 11 1.40794 14 Stretch 11 12 1.40493 15 Stretch 11 20 1.41039 16 Stretch 12 13 1.38973 17 Stretch 12 19 1.09180 18 Stretch 13 14 1.09313 19 Stretch 13 15 1.41006 20 Stretch 15 16 1.41570 21 Stretch 15 18 1.38648 22 Stretch 16 17 1.09374 23 Stretch 16 20 1.38519 24 Stretch 18 25 1.01460 25 Stretch 18 26 1.01457 26 Stretch 20 21 1.09017 27 Stretch 23 24 1.09283 28 Bend 1 2 3 119.56192 29 Bend 1 2 9 124.82072 30 Bend 1 23 6 120.49850 31 Bend 1 23 24 119.68718 32 Bend 2 1 22 118.56935 33 Bend 2 1 23 119.78498 34 Bend 2 3 4 120.41131 35 Bend 2 3 8 118.02104 36 Bend 2 9 10 114.66398 37 Bend 3 2 9 115.61736 38 Bend 3 4 5 119.91192 39 Bend 3 4 6 119.90724 40 Bend 4 3 8 121.56765 41 Bend 4 6 7 120.13926 42 Bend 4 6 23 119.83605 43 Bend 5 4 6 120.18084 44 Bend 6 23 24 119.81432 45 Bend 7 6 23 120.02469 46 Bend 9 10 11 115.29390 47 Bend 10 11 12 116.21946 48 Bend 10 11 20 125.12193 49 Bend 11 12 13 121.13911 50 Bend 11 12 19 118.00098 51 Bend 11 20 16 120.49804 52 Bend 11 20 21 118.44771 53 Bend 12 11 20 118.65847 54 Bend 12 13 14 120.12824 55 Bend 12 13 15 120.30166 56 Bend 13 12 19 120.85967 57 Bend 13 15 16 118.51487 58 Bend 13 15 18 120.95146 59 Bend 14 13 15 119.57002 60 Bend 15 16 17 119.17683 61 Bend 15 16 20 120.88780 62 Bend 15 18 25 116.02928 63 Bend 15 18 26 116.04969 64 Bend 16 15 18 120.47414 65 Bend 16 20 21 121.05415 66 Bend 17 16 20 119.93528 67 Bend 22 1 23 121.64567 68 Bend 25 18 26 112.50550 69 Torsion 1 2 3 4 0.01208 70 Torsion 1 2 3 8 -179.98455 71 Torsion 1 2 9 10 -0.10641 72 Torsion 1 23 6 4 0.00470 73 Torsion 1 23 6 7 179.99520 74 Torsion 2 1 23 6 0.00054 75 Torsion 2 1 23 24 179.99238 76 Torsion 2 3 4 5 -179.99913 77 Torsion 2 3 4 6 -0.00688 78 Torsion 2 9 10 11 179.96935 79 Torsion 3 2 1 22 179.98259 80 Torsion 3 2 1 23 -0.00887 81 Torsion 3 2 9 10 179.90445 82 Torsion 3 4 6 7 -179.99202 83 Torsion 3 4 6 23 -0.00153 84 Torsion 4 3 2 9 -179.99817 85 Torsion 4 6 23 24 -179.98713 86 Torsion 5 4 3 8 -0.00262 87 Torsion 5 4 6 7 0.00021 88 Torsion 5 4 6 23 179.99070 89 Torsion 6 4 3 8 179.98963 90 Torsion 6 23 1 22 -179.99065 91 Torsion 7 6 23 24 0.00337 92 Torsion 8 3 2 9 0.00520 93 Torsion 9 2 1 22 -0.00615 94 Torsion 9 2 1 23 -179.99761 95 Torsion 9 10 11 12 179.81655 96 Torsion 9 10 11 20 -0.04210 97 Torsion 10 11 12 13 -179.85519 98 Torsion 10 11 12 19 -0.03044 99 Torsion 10 11 20 16 179.89478 100 Torsion 10 11 20 21 0.00592 101 Torsion 11 12 13 14 -179.95531 102 Torsion 11 12 13 15 -0.05820 103 Torsion 11 20 16 15 -0.04656 104 Torsion 11 20 16 17 179.84208 105 Torsion 12 11 20 16 0.03930 106 Torsion 12 11 20 21 -179.84957 107 Torsion 12 13 15 16 0.05046 108 Torsion 12 13 15 18 -177.15672 109 Torsion 13 12 11 20 0.01305 110 Torsion 13 15 16 17 -179.88793 111 Torsion 13 15 16 20 0.00154 112 Torsion 13 15 18 25 -158.72459 113 Torsion 13 15 18 26 -23.25632 114 Torsion 14 13 12 19 0.22494 115 Torsion 14 13 15 16 179.94814 116 Torsion 14 13 15 18 2.74096 117 Torsion 15 13 12 19 -179.87795 118 Torsion 15 16 20 21 179.83938 119 Torsion 16 15 18 25 24.12282 120 Torsion 16 15 18 26 159.59110 121 Torsion 17 16 15 18 -2.66695 122 Torsion 17 16 20 21 -0.27198 123 Torsion 18 15 16 20 177.22252 124 Torsion 19 12 11 20 179.83781 125 Torsion 22 1 23 24 0.00119 XYZ format geometry ------------------- 26 geometry C 1.10311971 -2.77841121 -0.00543853 C -0.19548299 -2.23461593 -0.00267430 C -1.30569075 -3.09319245 -0.00024077 C -1.12816745 -4.47799538 -0.00029522 H -1.99806327 -5.13869158 0.00159456 C 0.16242048 -5.01527252 -0.00293204 H 0.30571777 -6.09829910 -0.00311581 H -2.30103901 -2.64455803 0.00161638 N -0.49292348 -0.84706907 -0.00233720 N 0.51757124 -0.09213831 -0.00263532 C 0.23761565 1.28768923 -0.00298760 C 1.34939044 2.14661803 0.00071215 C 1.19086812 3.52727505 0.00373647 H 2.06756288 4.18021790 0.00585883 C -0.09975764 4.09522136 0.00190309 C -1.21939083 3.22883739 -0.00196071 H -2.22550015 3.65777951 -0.00528087 N -0.27396130 5.46957014 -0.05410980 H 2.34436893 1.69714762 0.00409314 C -1.05429026 1.85352656 -0.00387309 H -1.91453117 1.18385868 -0.00423020 H 1.95363216 -2.09680081 -0.00759494 C 1.27432843 -4.16016525 -0.00554624 H 2.28306316 -4.58055480 -0.00782013 H -1.16681531 5.81908540 0.27764994 H 0.50702137 6.03118663 0.26838619 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.66048 | 1.40787 3 C | 2 C | 2.65217 | 1.40347 4 C | 3 C | 2.63831 | 1.39614 5 H | 4 C | 2.06425 | 1.09236 6 C | 4 C | 2.64176 | 1.39796 7 H | 6 C | 2.06446 | 1.09247 8 H | 3 C | 2.06317 | 1.09178 9 N | 2 C | 2.68165 | 1.41907 10 N | 9 N | 2.38362 | 1.26136 11 C | 10 N | 2.66062 | 1.40794 12 C | 11 C | 2.65492 | 1.40493 13 C | 12 C | 2.62621 | 1.38973 14 H | 13 C | 2.06572 | 1.09313 15 C | 13 C | 2.66464 | 1.41006 16 C | 15 C | 2.67529 | 1.41570 17 H | 16 C | 2.06686 | 1.09374 18 N | 15 C | 2.62006 | 1.38648 19 H | 12 C | 2.06319 | 1.09180 20 C | 11 C | 2.66525 | 1.41039 20 C | 16 C | 2.61762 | 1.38519 21 H | 20 C | 2.06012 | 1.09017 22 H | 1 C | 2.05969 | 1.08994 23 C | 1 C | 2.63110 | 1.39232 23 C | 6 C | 2.65071 | 1.40270 24 H | 23 C | 2.06515 | 1.09283 25 H | 18 N | 1.91732 | 1.01460 26 H | 18 N | 1.91726 | 1.01457 ------------------------------------------------------------------------------ number of included internuclear distances: 27 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 22 H | 118.57 2 C | 1 C | 23 C | 119.78 22 H | 1 C | 23 C | 121.65 1 C | 2 C | 3 C | 119.56 1 C | 2 C | 9 N | 124.82 3 C | 2 C | 9 N | 115.62 2 C | 3 C | 4 C | 120.41 2 C | 3 C | 8 H | 118.02 4 C | 3 C | 8 H | 121.57 3 C | 4 C | 5 H | 119.91 3 C | 4 C | 6 C | 119.91 5 H | 4 C | 6 C | 120.18 4 C | 6 C | 7 H | 120.14 4 C | 6 C | 23 C | 119.84 7 H | 6 C | 23 C | 120.02 2 C | 9 N | 10 N | 114.66 9 N | 10 N | 11 C | 115.29 10 N | 11 C | 12 C | 116.22 10 N | 11 C | 20 C | 125.12 12 C | 11 C | 20 C | 118.66 11 C | 12 C | 13 C | 121.14 11 C | 12 C | 19 H | 118.00 13 C | 12 C | 19 H | 120.86 12 C | 13 C | 14 H | 120.13 12 C | 13 C | 15 C | 120.30 14 H | 13 C | 15 C | 119.57 13 C | 15 C | 16 C | 118.51 13 C | 15 C | 18 N | 120.95 16 C | 15 C | 18 N | 120.47 15 C | 16 C | 17 H | 119.18 15 C | 16 C | 20 C | 120.89 17 H | 16 C | 20 C | 119.94 15 C | 18 N | 25 H | 116.03 15 C | 18 N | 26 H | 116.05 25 H | 18 N | 26 H | 112.51 11 C | 20 C | 16 C | 120.50 11 C | 20 C | 21 H | 118.45 16 C | 20 C | 21 H | 121.05 1 C | 23 C | 6 C | 120.50 1 C | 23 C | 24 H | 119.69 6 C | 23 C | 24 H | 119.81 ------------------------------------------------------------------------------ number of included internuclear angles: 41 ============================================================================== 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 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 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 26 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 265 number of shells: 123 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 Grid pruning is: on Number of quadrature shells: 1230 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: -620.38589174 Non-variational initial energy ------------------------------ Total energy = -630.634410 1-e energy = -2510.935688 2-e energy = 1036.661356 HOMO = -0.218458 LUMO = -0.094729 Time after variat. SCF: 11.9 Time prior to 1st pass: 11.9 Grid_pts file = ./azonh2excit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 193 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 10.72 10717610 Stack Space remaining (MW): 13.10 13104924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -628.0082292376 -1.47D+03 5.37D-03 1.30D+00 103.5 d= 0,ls=0.0,diis 2 -628.1331896136 -1.25D-01 3.18D-03 2.35D-01 214.5 d= 0,ls=0.0,diis 3 -628.1363875454 -3.20D-03 1.78D-03 2.00D-01 325.5 d= 0,ls=0.0,diis 4 -628.1610205777 -2.46D-02 3.63D-04 8.97D-03 453.7 d= 0,ls=0.0,diis 5 -628.1619550461 -9.34D-04 1.30D-04 1.97D-03 582.6 Resetting Diis d= 0,ls=0.0,diis 6 -628.1621680558 -2.13D-04 4.16D-05 1.11D-04 707.6 d= 0,ls=0.0,diis 7 -628.1621790229 -1.10D-05 4.24D-05 2.36D-05 827.9 d= 0,ls=0.0,diis 8 -628.1621668452 1.22D-05 3.04D-05 1.21D-04 948.5 d= 0,ls=0.0,diis 9 -628.1621819766 -1.51D-05 3.00D-06 1.03D-06 1078.0 d= 0,ls=0.0,diis 10 -628.1621820821 -1.06D-07 8.10D-07 5.67D-08 1201.5 Total DFT energy = -628.162182082125 One electron energy = -2522.686339535208 Coulomb energy = 1140.839827875193 Exchange-Corr. energy = -89.955592416764 Nuclear repulsion energy = 843.639921994654 Numeric. integr. density = 103.999919590455 Total iterative time = 1189.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.436200D+01 MO Center= 5.2D-01, -9.3D-02, -2.6D-03, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.005300 10 N s 86 0.038751 9 N s 102 -0.029318 10 N s Vector 2 Occ=2.000000D+00 E=-1.435697D+01 MO Center= -4.9D-01, -8.5D-01, -2.3D-03, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.005263 9 N s 100 -0.038704 10 N s 88 -0.029168 9 N s Vector 3 Occ=2.000000D+00 E=-1.435295D+01 MO Center= -2.7D-01, 5.5D+00, -5.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.005674 18 N s Vector 4 Occ=2.000000D+00 E=-1.024193D+01 MO Center= -1.0D-01, 4.1D+00, 1.9D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 1.006698 15 C s 163 -0.025558 15 C s Vector 5 Occ=2.000000D+00 E=-1.020965D+01 MO Center= -2.0D-01, -2.2D+00, -2.7D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006583 2 C s Vector 6 Occ=2.000000D+00 E=-1.020518D+01 MO Center= 2.4D-01, 1.3D+00, -3.0D-03, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.006381 11 C s Vector 7 Occ=2.000000D+00 E=-1.019431D+01 MO Center= 1.3D+00, 2.2D+00, 7.2D-04, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.004323 12 C s 142 0.065839 13 C s Vector 8 Occ=2.000000D+00 E=-1.019261D+01 MO Center= -1.2D+00, 2.8D+00, -2.6D-03, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.825899 16 C s 213 0.574656 20 C s Vector 9 Occ=2.000000D+00 E=-1.019206D+01 MO Center= -1.1D+00, 2.3D+00, -3.2D-03, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 0.826506 20 C s 175 -0.575727 16 C s Vector 10 Occ=2.000000D+00 E=-1.019103D+01 MO Center= 1.6D-01, -5.0D+00, -2.9D-03, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.975627 6 C s 237 0.182724 23 C s 43 0.165078 4 C s Vector 11 Occ=2.000000D+00 E=-1.019053D+01 MO Center= 1.2D+00, 3.5D+00, 3.7D-03, r^2= 3.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 1.004620 13 C s 128 -0.067029 12 C s 144 -0.025460 13 C s Vector 12 Occ=2.000000D+00 E=-1.018981D+01 MO Center= 1.1D+00, -4.2D+00, -5.2D-03, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 237 0.965031 23 C s 43 -0.244255 4 C s 62 -0.140219 6 C s 1 0.049171 1 C s 29 -0.027070 3 C s Vector 13 Occ=2.000000D+00 E=-1.018962D+01 MO Center= -9.7D-01, -4.5D+00, -6.4D-04, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.956868 4 C s 237 0.214799 23 C s 62 -0.204506 6 C s 29 0.099816 3 C s Vector 14 Occ=2.000000D+00 E=-1.018736D+01 MO Center= -1.3D+00, -3.1D+00, -2.4D-04, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.001338 3 C s 43 -0.104709 4 C s 31 -0.025341 3 C s Vector 15 Occ=2.000000D+00 E=-1.018500D+01 MO Center= 1.1D+00, -2.8D+00, -5.4D-03, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.005472 1 C s 237 -0.051505 23 C s Vector 16 Occ=2.000000D+00 E=-1.019183D+00 MO Center= 1.7D-02, -4.6D-01, -2.5D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.304407 10 N s 87 0.300073 9 N s 102 0.254120 10 N s 88 0.249242 9 N s 89 0.141319 9 N px 103 -0.141407 10 N px 115 0.093557 11 C s 16 0.090905 2 C s 118 -0.064227 11 C py 19 0.062281 2 C py Vector 17 Occ=2.000000D+00 E=-9.331447D-01 MO Center= -2.1D-01, 5.0D+00, 3.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.356885 18 N s 196 0.257296 18 N s 162 0.220082 15 C s 163 0.155721 15 C s 256 0.143530 25 H s 261 0.143518 26 H s 165 0.094379 15 C py 143 0.082869 13 C s 176 0.082780 16 C s 198 -0.058561 18 N py Vector 18 Occ=2.000000D+00 E=-8.617846D-01 MO Center= -3.8D-03, -1.2D+00, 2.8D-04, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.191619 2 C s 115 -0.161608 11 C s 30 0.145593 3 C s 2 0.137614 1 C s 44 0.121354 4 C s 238 0.119046 23 C s 17 0.117127 2 C s 63 0.115104 6 C s 129 -0.109407 12 C s 214 -0.103394 20 C s Vector 19 Occ=2.000000D+00 E=-8.421283D-01 MO Center= 4.8D-02, 2.0D-01, 5.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 0.150633 12 C s 115 0.145728 11 C s 214 0.140892 20 C s 63 0.125269 6 C s 44 0.122540 4 C s 143 0.122991 13 C s 176 0.119783 16 C s 195 -0.119652 18 N s 238 0.119398 23 C s 30 0.105157 3 C s Vector 20 Occ=2.000000D+00 E=-7.841244D-01 MO Center= -1.4D-02, -5.3D-01, 3.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.163820 2 C s 102 -0.163040 10 N s 63 -0.161235 6 C s 88 0.152997 9 N s 101 -0.145099 10 N s 87 0.130153 9 N s 90 -0.129924 9 N py 115 -0.121660 11 C s 176 0.121944 16 C s 238 -0.120190 23 C s Vector 21 Occ=2.000000D+00 E=-7.523414D-01 MO Center= 3.4D-02, 2.7D+00, 7.6D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -0.227750 16 C s 129 0.214684 12 C s 143 0.214127 13 C s 214 -0.211471 20 C s 164 0.127948 15 C px 130 0.118365 12 C s 215 -0.116380 20 C s 117 0.114892 11 C px 177 -0.106536 16 C s 144 0.098731 13 C s Vector 22 Occ=2.000000D+00 E=-7.443475D-01 MO Center= -4.1D-03, -3.5D+00, -2.6D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.222648 3 C s 238 0.221720 23 C s 2 0.215226 1 C s 44 -0.209528 4 C s 18 0.123350 2 C px 31 -0.118850 3 C s 239 0.116929 23 C s 3 0.114358 1 C s 65 0.112907 6 C px 45 -0.110348 4 C s Vector 23 Occ=2.000000D+00 E=-7.290327D-01 MO Center= 6.3D-02, -2.9D-01, 5.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.173756 6 C s 115 0.172967 11 C s 16 0.158944 2 C s 162 -0.153542 15 C s 2 0.126362 1 C s 143 -0.125120 13 C s 44 -0.106569 4 C s 104 0.105725 10 N py 64 -0.099583 6 C s 116 0.097957 11 C s Vector 24 Occ=2.000000D+00 E=-6.687948D-01 MO Center= -2.4D-02, 2.5D-02, 4.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -0.178443 10 N s 88 0.173874 9 N s 162 -0.170148 15 C s 118 0.156418 11 C py 101 -0.154550 10 N s 63 0.153008 6 C s 19 0.151566 2 C py 87 0.149650 9 N s 214 0.127508 20 C s 2 -0.115609 1 C s Vector 25 Occ=2.000000D+00 E=-6.231081D-01 MO Center= -1.1D-03, 2.4D+00, 5.8D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 -0.213089 15 C px 117 0.194692 11 C px 214 -0.181661 20 C s 129 0.153921 12 C s 143 -0.153296 13 C s 176 0.139637 16 C s 179 0.136366 16 C py 197 -0.124496 18 N px 227 -0.120236 21 H s 156 -0.112753 14 H s Vector 26 Occ=2.000000D+00 E=-6.097303D-01 MO Center= 6.4D-03, -1.6D+00, 8.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.189286 2 C px 44 0.167845 4 C s 2 0.162652 1 C s 65 -0.154535 6 C px 33 -0.145247 3 C py 241 0.121503 23 C py 238 -0.119254 23 C s 45 0.117395 4 C s 57 0.117530 5 H s 232 0.114948 22 H s Vector 27 Occ=2.000000D+00 E=-5.952784D-01 MO Center= 2.4D-02, -1.3D+00, 1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.164120 23 C s 30 0.161413 3 C s 47 0.136897 4 C py 5 -0.133698 1 C py 251 0.125075 24 H s 16 -0.123700 2 C s 81 0.120558 8 H s 65 0.118670 6 C px 239 0.119107 23 C s 18 -0.116077 2 C px Vector 28 Occ=2.000000D+00 E=-5.625587D-01 MO Center= -9.0D-03, -4.5D-01, 2.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.161289 11 C py 4 0.138408 1 C px 216 0.135786 20 C px 19 0.128205 2 C py 16 -0.118586 2 C s 156 -0.118686 14 H s 32 -0.117260 3 C px 46 -0.117477 4 C px 57 0.116197 5 H s 87 0.109412 9 N s Vector 29 Occ=2.000000D+00 E=-5.299275D-01 MO Center= -1.4D-01, 1.7D+00, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.210568 18 N px 256 -0.200402 25 H s 165 0.175159 15 C py 178 -0.144580 16 C px 198 -0.139892 18 N py 216 -0.138684 20 C px 19 0.129636 2 C py 90 -0.128650 9 N py 132 -0.115514 12 C py 208 0.115115 19 H s Vector 30 Occ=2.000000D+00 E=-5.250840D-01 MO Center= -5.3D-02, 3.8D+00, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 261 0.276528 26 H s 198 0.258449 18 N py 197 0.233757 18 N px 165 -0.202552 15 C py 217 0.173611 20 C py 177 0.154299 16 C s 145 -0.145561 13 C px 227 -0.140711 21 H s 215 -0.123996 20 C s 117 0.116082 11 C px Vector 31 Occ=2.000000D+00 E=-5.092352D-01 MO Center= 1.0D-01, 3.0D-01, 1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.220487 18 N px 256 -0.207562 25 H s 144 -0.180051 13 C s 66 0.160874 6 C py 130 0.153900 12 C s 104 -0.151336 10 N py 198 -0.134433 18 N py 165 0.133741 15 C py 76 -0.127698 7 H s 118 0.128208 11 C py Vector 32 Occ=2.000000D+00 E=-4.833852D-01 MO Center= -4.1D-02, -2.3D+00, -9.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.203674 7 H s 5 0.192885 1 C py 66 -0.186183 6 C py 31 0.183193 3 C s 88 -0.170622 9 N s 104 -0.167722 10 N py 45 -0.161795 4 C s 81 0.158272 8 H s 89 0.146029 9 N px 241 -0.144816 23 C py Vector 33 Occ=2.000000D+00 E=-4.580016D-01 MO Center= 4.2D-02, -8.4D-01, 9.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.183930 23 C py 33 0.179034 3 C py 197 0.155771 18 N px 65 -0.147698 6 C px 90 0.147527 9 N py 103 -0.147844 10 N px 18 -0.133916 2 C px 179 0.134274 16 C py 261 0.130848 26 H s 47 -0.126146 4 C py Vector 34 Occ=2.000000D+00 E=-4.450031D-01 MO Center= -2.5D-01, 1.9D+00, 5.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.229708 11 C s 216 0.218929 20 C px 163 -0.213529 15 C s 189 0.201052 17 H s 145 0.198400 13 C px 179 0.185752 16 C py 177 0.166044 16 C s 156 0.159945 14 H s 227 -0.153629 21 H s 117 -0.126797 11 C px Vector 35 Occ=2.000000D+00 E=-4.376978D-01 MO Center= 1.1D-01, -8.9D-01, 2.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.213517 2 C s 64 -0.184936 6 C s 57 0.177614 5 H s 46 -0.173169 4 C px 4 -0.165020 1 C px 131 0.164501 12 C px 251 0.163363 24 H s 163 0.146657 15 C s 178 0.139552 16 C px 240 0.134277 23 C px Vector 36 Occ=2.000000D+00 E=-4.274420D-01 MO Center= -1.1D-01, -1.1D+00, 5.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.199844 23 C px 217 0.179929 20 C py 32 0.174900 3 C px 19 -0.163967 2 C py 179 -0.163851 16 C py 47 -0.148932 4 C py 66 -0.144809 6 C py 165 0.142322 15 C py 33 0.140847 3 C py 251 0.137734 24 H s Vector 37 Occ=2.000000D+00 E=-4.245541D-01 MO Center= -1.7D-02, 2.6D+00, 3.8D-04, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 0.254880 16 C px 131 0.220402 12 C px 145 0.220470 13 C px 189 -0.209671 17 H s 156 0.196142 14 H s 216 0.190890 20 C px 227 -0.170279 21 H s 208 0.167087 19 H s 164 -0.154288 15 C px 217 0.148949 20 C py Vector 38 Occ=2.000000D+00 E=-4.203829D-01 MO Center= 2.9D-02, -1.5D-01, -8.5D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.316026 10 N pz 91 0.306024 9 N pz 119 0.192628 11 C pz 108 0.187136 10 N pz 94 0.181608 9 N pz 20 0.171579 2 C pz 133 0.102088 12 C pz 218 0.101946 20 C pz 122 0.095962 11 C pz 23 0.085523 2 C pz Vector 39 Occ=2.000000D+00 E=-4.175594D-01 MO Center= 1.5D-02, -3.3D+00, -2.4D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.219403 23 C px 32 0.208456 3 C px 46 0.200787 4 C px 4 0.195376 1 C px 57 -0.195344 5 H s 232 0.191747 22 H s 251 0.187255 24 H s 5 0.178681 1 C py 81 -0.176423 8 H s 47 0.171549 4 C py Vector 40 Occ=2.000000D+00 E=-4.015112D-01 MO Center= 5.7D-01, 1.5D+00, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.312822 12 C py 146 -0.292336 13 C py 102 0.189276 10 N s 208 -0.150023 19 H s 90 -0.147214 9 N py 103 0.143358 10 N px 66 0.130313 6 C py 164 -0.122735 15 C px 88 -0.118684 9 N s 196 0.111858 18 N s Vector 41 Occ=2.000000D+00 E=-3.877371D-01 MO Center= -6.1D-02, 2.2D+00, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 0.267710 15 C pz 199 0.217996 18 N pz 147 0.168840 13 C pz 180 0.167514 16 C pz 202 0.148435 18 N pz 169 0.138869 15 C pz 91 -0.125953 9 N pz 20 -0.125124 2 C pz 133 0.113137 12 C pz 218 0.110906 20 C pz Vector 42 Occ=2.000000D+00 E=-3.741804D-01 MO Center= -3.7D-01, -3.4D-01, -1.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -0.229253 10 N py 217 -0.227394 20 C py 89 0.223458 9 N px 179 0.204574 16 C py 88 -0.186777 9 N s 33 0.171863 3 C py 47 -0.155777 4 C py 118 0.138234 11 C py 65 -0.134238 6 C px 3 -0.125071 1 C s Vector 43 Occ=2.000000D+00 E=-3.576122D-01 MO Center= 1.6D-02, -1.8D+00, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.205227 6 C pz 48 0.200736 4 C pz 242 0.197145 23 C pz 105 -0.184504 10 N pz 34 0.181466 3 C pz 6 0.175724 1 C pz 199 0.157233 18 N pz 20 0.153636 2 C pz 119 -0.133070 11 C pz 166 0.131933 15 C pz Vector 44 Occ=2.000000D+00 E=-3.559071D-01 MO Center= 1.4D-01, -2.1D+00, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.234881 1 C py 66 0.233756 6 C py 241 -0.231889 23 C py 76 -0.227625 7 H s 47 -0.186279 4 C py 33 0.181522 3 C py 77 -0.151616 7 H s 164 0.146864 15 C px 103 -0.142695 10 N px 90 0.136800 9 N py Vector 45 Occ=2.000000D+00 E=-3.413375D-01 MO Center= 1.1D-01, 9.6D-01, 7.7D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.247454 11 C px 131 -0.219456 12 C px 164 -0.206243 15 C px 216 -0.204437 20 C px 145 0.174719 13 C px 156 0.167814 14 H s 178 0.167277 16 C px 227 0.162259 21 H s 208 -0.159472 19 H s 90 0.149135 9 N py Vector 46 Occ=2.000000D+00 E=-3.378585D-01 MO Center= -3.0D-02, -2.9D+00, -2.6D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.271186 2 C px 65 -0.230728 6 C px 32 -0.225681 3 C px 4 -0.223076 1 C px 46 0.211760 4 C px 240 0.207273 23 C px 251 0.186566 24 H s 57 -0.183587 5 H s 81 0.181440 8 H s 232 -0.165773 22 H s Vector 47 Occ=2.000000D+00 E=-3.130326D-01 MO Center= -3.0D-02, 1.6D+00, -4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.310815 18 N pz 202 0.237211 18 N pz 119 -0.214386 11 C pz 91 0.202285 9 N pz 133 -0.197433 12 C pz 218 -0.187512 20 C pz 67 -0.149472 6 C pz 94 0.137956 9 N pz 136 -0.124001 12 C pz 122 -0.117665 11 C pz Vector 48 Occ=2.000000D+00 E=-2.590507D-01 MO Center= -4.4D-02, 2.7D+00, -1.5D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.320411 16 C pz 218 0.302962 20 C pz 133 -0.285829 12 C pz 147 -0.283923 13 C pz 183 0.222056 16 C pz 221 0.198609 20 C pz 150 -0.195788 13 C pz 136 -0.188811 12 C pz 105 -0.029370 10 N pz 199 -0.028166 18 N pz Vector 49 Occ=2.000000D+00 E=-2.532296D-01 MO Center= 7.5D-02, -1.9D+00, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -0.284475 23 C pz 34 0.280240 3 C pz 20 0.235224 2 C pz 67 -0.221327 6 C pz 37 0.192846 3 C pz 245 -0.190880 23 C pz 199 -0.173820 18 N pz 105 -0.166276 10 N pz 70 -0.150919 6 C pz 23 0.149342 2 C pz Vector 50 Occ=2.000000D+00 E=-2.510744D-01 MO Center= 6.7D-03, -2.8D+00, -9.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -0.325265 4 C pz 6 0.323052 1 C pz 51 -0.222277 4 C pz 9 0.214529 1 C pz 20 0.169938 2 C pz 242 0.169102 23 C pz 34 -0.161637 3 C pz 67 -0.160664 6 C pz 199 -0.124408 18 N pz 245 0.117587 23 C pz Vector 51 Occ=2.000000D+00 E=-2.184701D-01 MO Center= 7.8D-03, -4.8D-01, -2.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.393550 9 N px 103 -0.392875 10 N px 17 0.303410 2 C s 116 0.301531 11 C s 92 0.275849 9 N px 106 -0.271885 10 N px 219 -0.252919 20 C px 7 0.249039 1 C px 215 -0.236367 20 C s 3 -0.226365 1 C s Vector 52 Occ=2.000000D+00 E=-2.022668D-01 MO Center= -3.4D-02, 1.6D+00, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.277848 18 N pz 119 0.270400 11 C pz 202 0.246431 18 N pz 166 -0.211242 15 C pz 91 -0.205435 9 N pz 147 -0.188484 13 C pz 122 0.186893 11 C pz 180 -0.170351 16 C pz 94 -0.160028 9 N pz 67 -0.159222 6 C pz Vector 53 Occ=0.000000D+00 E=-7.229237D-02 MO Center= -3.0D-05, -3.6D-01, -6.3D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -0.339212 10 N pz 91 0.317398 9 N pz 108 -0.310914 10 N pz 94 0.292961 9 N pz 70 0.206207 6 C pz 221 0.204904 20 C pz 166 -0.201437 15 C pz 9 -0.198512 1 C pz 67 0.192336 6 C pz 169 -0.183446 15 C pz Vector 54 Occ=0.000000D+00 E=-8.936914D-03 MO Center= 7.3D-02, 2.5D+00, 7.1D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.438942 12 C pz 183 0.425230 16 C pz 150 -0.406588 13 C pz 221 -0.401894 20 C pz 133 0.330617 12 C pz 180 0.314138 16 C pz 218 -0.308213 20 C pz 147 -0.297726 13 C pz 257 0.088650 25 H s 23 0.077368 2 C pz Vector 55 Occ=0.000000D+00 E=-3.229479D-03 MO Center= -1.1D-02, -3.5D+00, -2.7D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.436969 3 C pz 245 -0.432840 23 C pz 51 0.401942 4 C pz 9 0.398260 1 C pz 34 -0.328440 3 C pz 242 -0.328390 23 C pz 6 0.305357 1 C pz 48 0.301999 4 C pz 221 0.067648 20 C pz 122 -0.060040 11 C pz Vector 56 Occ=0.000000D+00 E= 1.438252D-02 MO Center= 3.2D-03, -5.3D-01, 5.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.377601 6 C pz 23 0.341705 2 C pz 169 0.333857 15 C pz 122 0.311329 11 C pz 20 0.296964 2 C pz 166 0.280166 15 C pz 67 0.269283 6 C pz 119 0.263399 11 C pz 245 -0.219937 23 C pz 51 -0.209461 4 C pz Vector 57 Occ=0.000000D+00 E= 4.223434D-02 MO Center= -2.2D-01, 4.2D+00, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.805914 18 N s 262 -0.780540 26 H s 257 -0.761266 25 H s 163 0.414080 15 C s 157 -0.407363 14 H s 190 -0.401113 17 H s 201 0.388594 18 N py 144 0.254287 13 C s 177 0.254673 16 C s 181 -0.236095 16 C px Vector 58 Occ=0.000000D+00 E= 5.540385D-02 MO Center= -5.9D-02, 1.4D+00, 4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -0.403229 18 N s 169 0.376309 15 C pz 257 0.357349 25 H s 190 0.336636 17 H s 157 0.327210 14 H s 108 -0.323876 10 N pz 262 0.323890 26 H s 122 0.290347 11 C pz 94 0.285956 9 N pz 105 -0.275523 10 N pz Vector 59 Occ=0.000000D+00 E= 6.894169D-02 MO Center= 7.9D-06, -4.7D+00, -2.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.968763 7 H s 58 0.885197 5 H s 252 0.826060 24 H s 45 -0.778917 4 C s 239 -0.751884 23 C s 64 -0.658533 6 C s 82 0.606618 8 H s 233 0.487470 22 H s 69 0.421533 6 C py 31 -0.343801 3 C s Vector 60 Occ=0.000000D+00 E= 7.731343D-02 MO Center= 1.3D+00, 3.5D+00, 8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.297314 14 H s 209 0.970146 19 H s 130 -0.815830 12 C s 257 -0.782537 25 H s 144 -0.614113 13 C s 148 -0.584188 13 C px 149 -0.450568 13 C py 134 -0.320972 12 C px 200 -0.286859 18 N px 228 0.255288 21 H s Vector 61 Occ=0.000000D+00 E= 7.986907D-02 MO Center= -1.4D+00, 3.7D+00, 1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 1.359710 17 H s 262 -0.883336 26 H s 215 -0.778152 20 C s 228 0.766646 21 H s 181 0.755069 16 C px 177 -0.576533 16 C s 257 0.335989 25 H s 200 0.332652 18 N px 182 -0.311859 16 C py 82 0.270190 8 H s Vector 62 Occ=0.000000D+00 E= 1.012163D-01 MO Center= -4.3D-02, -2.5D+00, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -1.065189 24 H s 82 1.015118 8 H s 58 0.883399 5 H s 239 0.748770 23 C s 45 -0.742946 4 C s 233 -0.738688 22 H s 3 0.616664 1 C s 31 -0.599289 3 C s 228 0.519086 21 H s 209 -0.500161 19 H s Vector 63 Occ=0.000000D+00 E= 1.171825D-01 MO Center= 3.6D-01, -1.5D+00, 2.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.105381 6 C s 233 1.074360 22 H s 77 -1.068281 7 H s 209 0.996188 19 H s 82 0.962115 8 H s 134 -0.798380 12 C px 190 -0.742518 17 H s 157 -0.633790 14 H s 215 0.607030 20 C s 116 -0.597216 11 C s Vector 64 Occ=0.000000D+00 E= 1.215528D-01 MO Center= -2.1D-01, -2.6D-01, 6.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -0.969488 21 H s 58 0.943084 5 H s 252 -0.885815 24 H s 239 0.776647 23 C s 209 0.772309 19 H s 262 -0.683033 26 H s 82 -0.673928 8 H s 177 0.643577 16 C s 257 0.646136 25 H s 45 -0.573313 4 C s Vector 65 Occ=0.000000D+00 E= 1.375769D-01 MO Center= 2.6D-02, -2.1D+00, 6.3D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.462776 7 H s 69 1.063411 6 C py 228 1.026090 21 H s 58 -1.016609 5 H s 209 0.926302 19 H s 157 -0.906673 14 H s 17 -0.877150 2 C s 3 0.856212 1 C s 252 -0.815773 24 H s 134 -0.780646 12 C px Vector 66 Occ=0.000000D+00 E= 1.429191D-01 MO Center= -1.2D-01, 1.5D+00, 5.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.222795 14 H s 190 -0.948433 17 H s 82 0.924241 8 H s 177 0.928507 16 C s 144 -0.860123 13 C s 58 -0.826871 5 H s 262 -0.745494 26 H s 233 -0.666256 22 H s 257 0.663266 25 H s 35 0.621727 3 C px Vector 67 Occ=0.000000D+00 E= 1.595082D-01 MO Center= 1.1D-01, -1.5D+00, -7.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -1.084824 24 H s 233 1.078452 22 H s 58 -0.920645 5 H s 228 -0.859277 21 H s 243 0.855528 23 C px 69 0.810317 6 C py 77 0.812881 7 H s 82 0.787693 8 H s 190 0.732805 17 H s 7 -0.695027 1 C px Vector 68 Occ=0.000000D+00 E= 1.612769D-01 MO Center= 6.1D-02, -7.7D-01, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.525013 22 H s 252 -0.504059 24 H s 228 -0.446416 21 H s 58 -0.415465 5 H s 23 0.407252 2 C pz 243 0.395086 23 C px 9 -0.391794 1 C pz 37 -0.391027 3 C pz 51 0.368782 4 C pz 245 0.367374 23 C pz Vector 69 Occ=0.000000D+00 E= 1.711385D-01 MO Center= 6.9D-02, 4.5D-02, -1.7D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 1.154504 21 H s 233 1.114584 22 H s 209 -0.905577 19 H s 82 -0.788494 8 H s 31 0.743118 3 C s 190 -0.725172 17 H s 3 -0.698902 1 C s 157 0.698975 14 H s 130 0.684675 12 C s 219 0.660278 20 C px Vector 70 Occ=0.000000D+00 E= 1.732887D-01 MO Center= 3.5D-03, -2.8D-01, 6.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -0.484357 11 C pz 23 0.467671 2 C pz 221 0.421082 20 C pz 136 0.418899 12 C pz 9 -0.405104 1 C pz 37 -0.401244 3 C pz 183 -0.380561 16 C pz 150 -0.370400 13 C pz 245 0.358326 23 C pz 169 0.351704 15 C pz Vector 71 Occ=0.000000D+00 E= 2.209526D-01 MO Center= 1.0D-02, 1.8D+00, 4.9D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 2.758424 15 C s 116 1.776860 11 C s 130 -1.137823 12 C s 215 -1.019207 20 C s 177 -0.830945 16 C s 144 -0.816131 13 C s 182 -0.815773 16 C py 148 0.768505 13 C px 17 -0.755176 2 C s 64 -0.689206 6 C s Vector 72 Occ=0.000000D+00 E= 2.404953D-01 MO Center= 4.7D-02, -2.0D-01, -1.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.428297 11 C py 22 -1.278261 2 C py 102 1.091607 10 N s 88 0.966650 9 N s 163 -0.863895 15 C s 134 0.761099 12 C px 182 0.745666 16 C py 35 -0.687958 3 C px 107 0.606345 10 N py 219 -0.586479 20 C px Vector 73 Occ=0.000000D+00 E= 2.504239D-01 MO Center= -1.0D-01, -6.8D-01, -8.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.569314 6 C s 163 1.437890 15 C s 17 1.148017 2 C s 31 -1.068362 3 C s 121 1.010761 11 C py 116 0.873621 11 C s 102 0.738022 10 N s 69 0.729623 6 C py 49 -0.719209 4 C px 215 -0.713074 20 C s Vector 74 Occ=0.000000D+00 E= 2.697183D-01 MO Center= 1.8D-01, -1.1D+00, 2.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.978547 2 C s 64 1.286327 6 C s 130 -1.142845 12 C s 3 -1.082732 1 C s 7 1.056152 1 C px 69 1.047846 6 C py 45 -0.993040 4 C s 22 -0.958250 2 C py 163 0.904068 15 C s 149 -0.899239 13 C py Vector 75 Occ=0.000000D+00 E= 2.851227D-01 MO Center= -6.3D-02, -4.1D+00, -2.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.641142 4 C s 239 -2.472844 23 C s 68 1.828173 6 C px 36 1.657225 3 C py 8 -1.433890 1 C py 21 1.122786 2 C px 243 1.004597 23 C px 49 0.850172 4 C px 233 0.730479 22 H s 82 -0.595979 8 H s Vector 76 Occ=0.000000D+00 E= 2.943345D-01 MO Center= 3.3D-02, 2.7D+00, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 2.196281 15 C py 120 1.388540 11 C px 181 1.269817 16 C px 215 1.275549 20 C s 31 1.164611 3 C s 177 1.148938 16 C s 135 1.087490 12 C py 196 -0.932227 18 N s 130 -0.918114 12 C s 163 -0.794216 15 C s Vector 77 Occ=0.000000D+00 E= 3.029567D-01 MO Center= -1.2D-01, 1.8D+00, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 1.768266 13 C s 167 -1.534965 15 C px 148 -1.371253 13 C px 168 1.370188 15 C py 130 1.323440 12 C s 120 -1.234345 11 C px 121 -1.222405 11 C py 220 1.091717 20 C py 22 -1.048303 2 C py 31 -0.947332 3 C s Vector 78 Occ=0.000000D+00 E= 3.124832D-01 MO Center= -2.3D-02, 1.3D+00, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.784836 16 C s 144 -1.752615 13 C s 135 1.738702 12 C py 31 -1.557381 3 C s 149 1.310291 13 C py 220 -1.082696 20 C py 22 -1.004933 2 C py 130 0.971014 12 C s 35 -0.899332 3 C px 163 -0.895968 15 C s Vector 79 Occ=0.000000D+00 E= 3.186114D-01 MO Center= -4.1D-02, -1.8D+00, -2.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -1.659079 6 C s 17 1.585929 2 C s 36 -1.498665 3 C py 215 -1.462911 20 C s 50 -1.454363 4 C py 130 1.361889 12 C s 182 -1.288888 16 C py 31 1.183411 3 C s 49 1.033033 4 C px 8 -0.996801 1 C py Vector 80 Occ=0.000000D+00 E= 3.234966D-01 MO Center= 1.8D-01, -1.9D+00, -5.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.210204 1 C s 21 -2.223178 2 C px 31 -1.676579 3 C s 244 -1.577890 23 C py 215 1.463778 20 C s 149 -1.161289 13 C py 7 -1.091429 1 C px 36 -1.029485 3 C py 163 0.944469 15 C s 239 -0.891418 23 C s Vector 81 Occ=0.000000D+00 E= 3.526330D-01 MO Center= 8.8D-02, 1.7D+00, -8.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.967602 11 C s 163 -2.245823 15 C s 182 1.638346 16 C py 135 1.491654 12 C py 215 1.431232 20 C s 220 1.173965 20 C py 239 -1.111422 23 C s 17 1.100149 2 C s 177 -1.086424 16 C s 134 1.075762 12 C px Vector 82 Occ=0.000000D+00 E= 3.925371D-01 MO Center= 4.2D-02, -1.0D+00, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.938053 2 C px 116 -1.615319 11 C s 31 1.358530 3 C s 219 1.360425 20 C px 8 -1.295145 1 C py 120 1.224557 11 C px 7 1.190652 1 C px 102 1.150802 10 N s 215 1.144742 20 C s 88 -1.115741 9 N s Vector 83 Occ=0.000000D+00 E= 4.200512D-01 MO Center= -7.1D-02, 5.7D-01, -4.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 3.874535 16 C s 215 -3.735114 20 C s 130 -3.491367 12 C s 144 3.355116 13 C s 168 2.881535 15 C py 3 -2.662117 1 C s 64 -2.447963 6 C s 121 2.426792 11 C py 239 2.414823 23 C s 45 2.385113 4 C s Vector 84 Occ=0.000000D+00 E= 4.222609D-01 MO Center= -5.1D-02, 8.1D-01, 2.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -3.141361 20 C s 144 3.026015 13 C s 177 2.415828 16 C s 130 -2.360214 12 C s 168 2.266975 15 C py 121 2.179575 11 C py 135 -1.552866 12 C py 163 -1.560157 15 C s 219 -1.490582 20 C px 181 1.364859 16 C px Vector 85 Occ=0.000000D+00 E= 4.458026D-01 MO Center= -2.7D-01, -7.8D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629765 1 C s 64 2.537506 6 C s 239 -2.402440 23 C s 45 -2.382907 4 C s 22 2.366755 2 C py 31 2.373511 3 C s 121 2.316565 11 C py 215 -2.326144 20 C s 177 2.191986 16 C s 130 -2.150571 12 C s Vector 86 Occ=0.000000D+00 E= 4.629662D-01 MO Center= 3.1D-02, 2.5D+00, 5.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.420051 16 C pz 147 0.417930 13 C pz 218 0.393598 20 C pz 133 0.382695 12 C pz 166 0.366468 15 C pz 119 0.331463 11 C pz 183 -0.309077 16 C pz 150 -0.307263 13 C pz 221 -0.288547 20 C pz 177 -0.286902 16 C s Vector 87 Occ=0.000000D+00 E= 4.680928D-01 MO Center= 1.6D-02, -3.5D+00, 1.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.419674 6 C pz 48 0.403778 4 C pz 242 0.400345 23 C pz 6 0.389751 1 C pz 34 0.378859 3 C pz 3 0.369789 1 C s 20 0.318531 2 C pz 51 -0.306575 4 C pz 70 -0.307762 6 C pz 245 -0.301304 23 C pz Vector 88 Occ=0.000000D+00 E= 4.685010D-01 MO Center= 1.6D-01, -1.8D+00, -4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.553579 1 C s 239 -1.982475 23 C s 45 -1.919990 4 C s 31 1.842746 3 C s 22 1.623680 2 C py 8 -1.368689 1 C py 35 1.337932 3 C px 244 -1.170999 23 C py 64 1.163955 6 C s 17 -1.106324 2 C s Vector 89 Occ=0.000000D+00 E= 4.780246D-01 MO Center= 3.4D-01, -2.4D-01, -9.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.820930 13 C py 68 -1.712793 6 C px 36 1.627718 3 C py 50 1.554492 4 C py 244 -1.556582 23 C py 167 -1.443829 15 C px 8 -1.418688 1 C py 21 1.403579 2 C px 135 1.408155 12 C py 120 1.310997 11 C px Vector 90 Occ=0.000000D+00 E= 4.879559D-01 MO Center= -9.4D-02, 9.8D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.109483 12 C py 149 1.661044 13 C py 182 -1.570187 16 C py 120 1.543235 11 C px 167 -1.523972 15 C px 220 -1.181346 20 C py 50 1.138493 4 C py 219 1.136882 20 C px 144 -1.117817 13 C s 181 -1.110133 16 C px Vector 91 Occ=0.000000D+00 E= 4.943443D-01 MO Center= 1.7D-01, 2.3D+00, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.369609 11 C px 182 -1.866742 16 C py 135 1.759228 12 C py 167 -1.706511 15 C px 219 1.696855 20 C px 148 -1.598921 13 C px 220 -1.170115 20 C py 149 1.082338 13 C py 181 -0.868483 16 C px 215 0.743270 20 C s Vector 92 Occ=0.000000D+00 E= 4.998570D-01 MO Center= -1.3D-01, 9.6D-01, -5.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.876231 15 C py 102 -0.784157 10 N s 121 -0.729263 11 C py 181 0.627894 16 C px 31 -0.616173 3 C s 50 0.555922 4 C py 196 -0.551840 18 N s 130 0.546277 12 C s 177 0.515255 16 C s 134 -0.451948 12 C px Vector 93 Occ=0.000000D+00 E= 5.048920D-01 MO Center= -2.4D-02, 1.8D+00, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.829101 11 C px 220 -0.828887 20 C py 135 0.781834 12 C py 148 -0.670559 13 C px 36 -0.620658 3 C py 244 0.591813 23 C py 21 -0.475726 2 C px 164 -0.436075 15 C px 149 0.427203 13 C py 181 -0.406718 16 C px Vector 94 Occ=0.000000D+00 E= 5.097099D-01 MO Center= -6.1D-02, -4.8D-01, 1.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.411159 2 C px 36 1.096563 3 C py 49 -1.054661 4 C px 8 -0.941036 1 C py 244 -0.845293 23 C py 116 -0.837237 11 C s 7 0.811526 1 C px 168 0.678618 15 C py 243 -0.633721 23 C px 50 0.590247 4 C py Vector 95 Occ=0.000000D+00 E= 5.123810D-01 MO Center= 2.3D-01, -2.7D+00, -7.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.896528 2 C s 69 -0.741849 6 C py 77 -0.710939 7 H s 88 -0.533436 9 N s 76 0.471919 7 H s 135 -0.432887 12 C py 8 -0.423915 1 C py 243 -0.415177 23 C px 22 0.409712 2 C py 241 -0.409862 23 C py Vector 96 Occ=0.000000D+00 E= 5.147653D-01 MO Center= 9.1D-02, 2.4D+00, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 -0.510889 13 C pz 183 0.478974 16 C pz 147 0.473517 13 C pz 136 -0.452428 12 C pz 221 0.440910 20 C pz 180 -0.435614 16 C pz 218 -0.430845 20 C pz 133 0.425455 12 C pz 36 -0.331944 3 C py 244 0.302498 23 C py Vector 97 Occ=0.000000D+00 E= 5.196480D-01 MO Center= -2.3D-01, -1.7D+00, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 1.343861 23 C py 68 1.335984 6 C px 8 1.268419 1 C py 21 -1.207424 2 C px 36 -1.173458 3 C py 49 1.046971 4 C px 182 0.631000 16 C py 220 0.599237 20 C py 215 0.579231 20 C s 3 -0.549418 1 C s Vector 98 Occ=0.000000D+00 E= 5.209039D-01 MO Center= 6.0D-02, -2.9D+00, -4.1D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.233308 4 C s 239 1.143783 23 C s 17 0.947917 2 C s 243 -0.898092 23 C px 49 0.774923 4 C px 64 -0.708368 6 C s 182 0.641816 16 C py 220 0.632499 20 C py 50 0.603796 4 C py 31 -0.586941 3 C s Vector 99 Occ=0.000000D+00 E= 5.212666D-01 MO Center= -1.5D-03, -3.4D+00, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.528609 1 C pz 51 0.529724 4 C pz 6 0.501635 1 C pz 48 -0.494475 4 C pz 37 0.441547 3 C pz 245 -0.437215 23 C pz 34 -0.411256 3 C pz 242 0.406603 23 C pz 150 0.139172 13 C pz 147 -0.116009 13 C pz Vector 100 Occ=0.000000D+00 E= 5.279583D-01 MO Center= -4.3D-03, -2.2D+00, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.532425 6 C pz 67 -0.475624 6 C pz 37 -0.433563 3 C pz 34 0.373813 3 C pz 20 0.344238 2 C pz 245 0.331078 23 C pz 9 -0.306455 1 C pz 23 -0.303150 2 C pz 242 -0.295103 23 C pz 6 0.247998 1 C pz Vector 101 Occ=0.000000D+00 E= 5.306032D-01 MO Center= 2.9D-02, -7.3D-01, -5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.803607 3 C py 50 1.720509 4 C py 244 -1.588435 23 C py 135 -1.565000 12 C py 149 -1.561392 13 C py 167 1.483945 15 C px 68 -1.421353 6 C px 182 1.288900 16 C py 7 1.229907 1 C px 21 1.229034 2 C px Vector 102 Occ=0.000000D+00 E= 5.368895D-01 MO Center= -1.7D-02, 1.1D+00, 7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.433160 20 C pz 136 0.413396 12 C pz 183 -0.412199 16 C pz 166 0.363961 15 C pz 169 -0.364486 15 C pz 119 -0.354954 11 C pz 70 0.351987 6 C pz 133 -0.333613 12 C pz 218 -0.333839 20 C pz 122 0.321377 11 C pz Vector 103 Occ=0.000000D+00 E= 5.581787D-01 MO Center= 1.5D-01, 6.0D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.029929 11 C py 22 0.829371 2 C py 239 0.797202 23 C s 163 0.741506 15 C s 149 0.731775 13 C py 69 -0.716883 6 C py 64 -0.702287 6 C s 135 0.676212 12 C py 7 -0.645147 1 C px 209 0.628681 19 H s Vector 104 Occ=0.000000D+00 E= 5.614875D-01 MO Center= -1.6D-01, 3.4D+00, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 1.121659 15 C py 196 -0.785835 18 N s 22 -0.692270 2 C py 68 0.571403 6 C px 50 -0.561947 4 C py 219 0.544765 20 C px 116 -0.540228 11 C s 182 -0.542250 16 C py 256 -0.514893 25 H s 261 -0.510085 26 H s Vector 105 Occ=0.000000D+00 E= 5.756652D-01 MO Center= -8.3D-02, 3.8D-01, 8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.179194 11 C px 167 -2.070911 15 C px 21 -1.953706 2 C px 68 1.902083 6 C px 182 -1.804484 16 C py 244 1.566409 23 C py 149 1.326246 13 C py 135 1.307823 12 C py 36 -1.293070 3 C py 49 1.294730 4 C px Vector 106 Occ=0.000000D+00 E= 5.817438D-01 MO Center= 1.0D-01, 1.0D+00, 1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.009921 2 C px 68 -0.995940 6 C px 244 -0.847176 23 C py 136 0.830869 12 C pz 120 -0.761350 11 C px 150 -0.723844 13 C pz 183 0.726784 16 C pz 36 0.672869 3 C py 49 -0.664663 4 C px 50 0.631571 4 C py Vector 107 Occ=0.000000D+00 E= 5.896329D-01 MO Center= 4.7D-02, -4.1D-01, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.383779 2 C py 121 -1.376213 11 C py 50 1.058596 4 C py 68 -0.937339 6 C px 215 0.927787 20 C s 149 -0.872326 13 C py 102 -0.815036 10 N s 88 -0.782989 9 N s 3 0.749840 1 C s 219 0.600274 20 C px Vector 108 Occ=0.000000D+00 E= 5.929630D-01 MO Center= 6.8D-02, -2.5D+00, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 0.941082 23 C pz 37 0.926437 3 C pz 51 -0.656375 4 C pz 9 -0.644840 1 C pz 242 -0.517196 23 C pz 34 -0.499640 3 C pz 136 0.463043 12 C pz 183 0.375041 16 C pz 6 0.356728 1 C pz 48 0.355274 4 C pz Vector 109 Occ=0.000000D+00 E= 6.042907D-01 MO Center= -1.0D-01, -1.8D+00, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.927983 6 C pz 51 -0.812605 4 C pz 23 0.748005 2 C pz 169 0.618304 15 C pz 122 0.569833 11 C pz 9 -0.490269 1 C pz 67 -0.463686 6 C pz 221 -0.424961 20 C pz 48 0.418590 4 C pz 20 -0.413768 2 C pz Vector 110 Occ=0.000000D+00 E= 6.060199D-01 MO Center= -1.1D-01, -5.5D-01, -4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.976164 6 C px 182 1.737969 16 C py 167 1.704627 15 C px 244 1.679887 23 C py 120 -1.591140 11 C px 21 -1.562061 2 C px 50 -1.500519 4 C py 149 -1.411769 13 C py 220 1.267581 20 C py 36 -1.231642 3 C py Vector 111 Occ=0.000000D+00 E= 6.139153D-01 MO Center= 8.4D-04, 7.5D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.049555 15 C pz 122 0.876834 11 C pz 70 -0.696618 6 C pz 150 -0.652416 13 C pz 51 0.563621 4 C pz 183 -0.506726 16 C pz 23 -0.498199 2 C pz 166 -0.486601 15 C pz 119 -0.467730 11 C pz 245 0.425810 23 C pz Vector 112 Occ=0.000000D+00 E= 6.459627D-01 MO Center= 7.4D-02, -3.5D+00, 5.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 2.105460 23 C px 68 1.752077 6 C px 239 -1.640178 23 C s 49 1.552640 4 C px 252 -1.533057 24 H s 58 1.425205 5 H s 45 1.404461 4 C s 36 1.175183 3 C py 8 -1.018303 1 C py 21 0.975795 2 C px Vector 113 Occ=0.000000D+00 E= 6.483859D-01 MO Center= -7.8D-02, 2.7D+00, 4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 1.604411 16 C px 148 1.566231 13 C px 157 -1.500925 14 H s 190 1.460099 17 H s 167 1.280767 15 C px 144 -1.229120 13 C s 135 1.174372 12 C py 220 -1.029954 20 C py 120 0.965506 11 C px 177 0.952828 16 C s Vector 114 Occ=0.000000D+00 E= 6.520367D-01 MO Center= 4.0D-01, -4.3D+00, -2.6D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.250073 6 C py 64 1.901028 6 C s 77 1.790964 7 H s 8 1.763793 1 C py 244 1.765247 23 C py 49 -1.578446 4 C px 233 -1.051684 22 H s 243 0.869561 23 C px 36 0.678148 3 C py 31 -0.659058 3 C s Vector 115 Occ=0.000000D+00 E= 6.741996D-01 MO Center= 6.4D-02, 5.2D-01, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 3.034122 16 C s 215 -2.764226 20 C s 144 2.698904 13 C s 130 -2.620139 12 C s 149 -2.591822 13 C py 220 -2.547334 20 C py 135 -2.520507 12 C py 121 2.306454 11 C py 168 2.295847 15 C py 182 -2.064394 16 C py Vector 116 Occ=0.000000D+00 E= 6.819309D-01 MO Center= 5.8D-02, -2.0D+00, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.367157 2 C pz 9 -1.205799 1 C pz 37 -1.100009 3 C pz 245 1.025877 23 C pz 70 -0.969597 6 C pz 51 0.949910 4 C pz 169 -0.664178 15 C pz 122 0.607558 11 C pz 183 0.587809 16 C pz 150 0.568785 13 C pz Vector 117 Occ=0.000000D+00 E= 6.902757D-01 MO Center= -1.4D-01, 4.6D+00, 7.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.150221 15 C px 148 2.039586 13 C px 144 -1.785320 13 C s 181 1.337984 16 C px 182 1.311254 16 C py 130 1.120567 12 C s 220 1.041809 20 C py 157 -0.836589 14 H s 257 0.831996 25 H s 262 -0.749539 26 H s Vector 118 Occ=0.000000D+00 E= 6.936778D-01 MO Center= -3.8D-01, 8.3D-01, 1.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.070556 11 C px 219 2.416090 20 C px 215 1.953499 20 C s 21 1.617274 2 C px 228 1.516852 21 H s 134 1.444449 12 C px 130 -1.096017 12 C s 177 -0.940577 16 C s 209 -0.905984 19 H s 3 -0.816999 1 C s Vector 119 Occ=0.000000D+00 E= 6.964292D-01 MO Center= 5.5D-03, 4.4D-01, -3.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.444198 2 C px 7 1.158260 1 C px 122 -1.144537 11 C pz 31 1.039435 3 C s 35 0.963519 3 C px 221 0.966881 20 C pz 136 0.865095 12 C pz 169 0.850585 15 C pz 183 -0.842684 16 C pz 150 -0.764930 13 C pz Vector 120 Occ=0.000000D+00 E= 6.975577D-01 MO Center= -1.2D-02, -1.8D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.885479 2 C px 7 1.620117 1 C px 35 1.279185 3 C px 182 -1.230247 16 C py 31 1.192008 3 C s 233 -1.091629 22 H s 82 1.022147 8 H s 3 -0.892557 1 C s 220 -0.849843 20 C py 167 -0.844330 15 C px Vector 121 Occ=0.000000D+00 E= 7.067429D-01 MO Center= 7.1D-02, -1.9D+00, -9.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.387855 1 C s 239 -2.278834 23 C s 8 -2.204590 1 C py 45 -2.207034 4 C s 22 2.006621 2 C py 130 -1.958057 12 C s 31 1.886206 3 C s 36 -1.893785 3 C py 69 1.825284 6 C py 50 -1.815822 4 C py Vector 122 Occ=0.000000D+00 E= 7.323349D-01 MO Center= 1.6D-01, 3.2D+00, -1.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 2.806295 15 C s 168 2.595642 15 C py 116 1.620211 11 C s 201 1.496896 18 N py 196 -1.489111 18 N s 144 1.382528 13 C s 130 -1.278242 12 C s 182 -1.208677 16 C py 17 1.112881 2 C s 149 -1.058496 13 C py Vector 123 Occ=0.000000D+00 E= 7.386019D-01 MO Center= -2.9D-02, 1.9D+00, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 2.540069 15 C py 116 -2.222003 11 C s 17 -1.876644 2 C s 215 -1.861927 20 C s 163 1.761632 15 C s 201 1.515358 18 N py 177 1.426209 16 C s 134 -1.402947 12 C px 182 -1.399560 16 C py 196 -1.359878 18 N s Vector 124 Occ=0.000000D+00 E= 7.519637D-01 MO Center= -1.6D-01, 3.6D+00, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 1.105533 15 C s 202 0.992441 18 N pz 177 0.785747 16 C s 215 -0.769561 20 C s 144 0.759680 13 C s 17 -0.744266 2 C s 168 0.735849 15 C py 182 -0.731053 16 C py 169 -0.720574 15 C pz 199 -0.693632 18 N pz Vector 125 Occ=0.000000D+00 E= 7.816032D-01 MO Center= -9.3D-02, -8.6D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.168189 2 C s 120 1.947749 11 C px 167 -1.675996 15 C px 219 1.410704 20 C px 7 1.375445 1 C px 182 -1.325599 16 C py 88 -1.268802 9 N s 148 -1.231632 13 C px 135 1.124308 12 C py 82 -1.088150 8 H s Vector 126 Occ=0.000000D+00 E= 7.975298D-01 MO Center= -1.9D-01, -3.8D-01, -5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 1.047992 20 C py 21 -0.891896 2 C px 181 0.859990 16 C px 182 0.778190 16 C py 167 0.679583 15 C px 120 -0.667950 11 C px 116 0.656823 11 C s 177 -0.651447 16 C s 102 -0.624408 10 N s 36 -0.596532 3 C py Vector 127 Occ=0.000000D+00 E= 8.038309D-01 MO Center= 5.6D-01, -2.0D+00, -4.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.296045 11 C px 167 -2.835146 15 C px 8 -2.719387 1 C py 244 -2.055322 23 C py 182 -2.033555 16 C py 21 2.023070 2 C px 239 -2.015990 23 C s 135 1.927144 12 C py 220 -1.807261 20 C py 68 -1.788901 6 C px Vector 128 Occ=0.000000D+00 E= 8.058175D-01 MO Center= -4.6D-01, 8.7D-01, 2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 2.168960 20 C py 181 1.894021 16 C px 167 1.855873 15 C px 168 1.864329 15 C py 149 -1.760456 13 C py 21 -1.669360 2 C px 36 -1.490101 3 C py 120 -1.381573 11 C px 182 1.300475 16 C py 239 -1.192191 23 C s Vector 129 Occ=0.000000D+00 E= 8.391980D-01 MO Center= 1.8D-03, 1.0D+00, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.591224 15 C px 21 1.534100 2 C px 68 -1.116160 6 C px 244 -1.065373 23 C py 177 0.946676 16 C s 182 0.937008 16 C py 36 0.897333 3 C py 135 -0.885867 12 C py 8 -0.863080 1 C py 120 -0.854374 11 C px Vector 130 Occ=0.000000D+00 E= 8.515033D-01 MO Center= 3.0D-01, 7.1D-01, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 3.731916 12 C py 167 -3.268309 15 C px 120 2.819177 11 C px 149 2.417791 13 C py 148 -2.257473 13 C px 116 2.211023 11 C s 177 -2.029386 16 C s 17 -1.941365 2 C s 121 -1.848074 11 C py 22 -1.772335 2 C py Vector 131 Occ=0.000000D+00 E= 8.596281D-01 MO Center= -3.3D-01, -6.8D-01, -5.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.952797 3 C py 21 3.554200 2 C px 68 -3.294468 6 C px 50 3.091364 4 C py 49 -2.482490 4 C px 244 -2.367438 23 C py 167 2.050550 15 C px 17 -1.969657 2 C s 121 -1.845417 11 C py 144 -1.718607 13 C s Vector 132 Occ=0.000000D+00 E= 8.718501D-01 MO Center= 4.7D-02, -5.4D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.992622 11 C px 68 2.591718 6 C px 21 -2.374751 2 C px 167 -2.341646 15 C px 244 2.325564 23 C py 135 2.297629 12 C py 36 -2.071259 3 C py 182 -1.932729 16 C py 219 1.816944 20 C px 50 -1.790155 4 C py Vector 133 Occ=0.000000D+00 E= 8.855592D-01 MO Center= -1.4D-02, -7.5D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.084521 6 C px 22 1.992171 2 C py 167 1.951747 15 C px 45 -1.714143 4 C s 64 1.660549 6 C s 120 -1.656821 11 C px 50 1.619751 4 C py 135 -1.580772 12 C py 8 -1.568514 1 C py 148 1.535888 13 C px Vector 134 Occ=0.000000D+00 E= 8.942561D-01 MO Center= 4.0D-02, -3.9D-01, -1.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.628692 6 C px 244 2.009836 23 C py 45 1.737611 4 C s 239 -1.635028 23 C s 50 -1.551091 4 C py 3 -1.408274 1 C s 49 1.031170 4 C px 31 0.931869 3 C s 120 0.918202 11 C px 200 -0.777495 18 N px Vector 135 Occ=0.000000D+00 E= 9.089661D-01 MO Center= 7.1D-02, -2.0D+00, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.654469 2 C px 45 3.062527 4 C s 239 -2.777877 23 C s 36 2.330510 3 C py 120 -2.302370 11 C px 3 -2.275373 1 C s 135 -2.203769 12 C py 31 1.822812 3 C s 149 -1.624793 13 C py 167 1.620869 15 C px Vector 136 Occ=0.000000D+00 E= 9.176522D-01 MO Center= -1.0D-01, 1.0D+00, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.987568 2 C px 215 2.430490 20 C s 7 1.932475 1 C px 144 -1.846288 13 C s 36 1.714768 3 C py 167 1.491857 15 C px 8 -1.481911 1 C py 45 1.462132 4 C s 177 1.431010 16 C s 239 -1.435186 23 C s Vector 137 Occ=0.000000D+00 E= 9.246987D-01 MO Center= 2.4D-01, 2.8D+00, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.017065 12 C s 149 2.153320 13 C py 177 -1.638178 16 C s 167 -1.581444 15 C px 64 -1.570084 6 C s 168 -1.209304 15 C py 148 -1.123281 13 C px 22 -0.862619 2 C py 116 -0.852026 11 C s 196 0.789224 18 N s Vector 138 Occ=0.000000D+00 E= 9.303668D-01 MO Center= -3.7D-02, 1.5D-01, -3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.279648 13 C s 120 -2.048802 11 C px 167 -1.840149 15 C px 177 -1.814357 16 C s 130 1.640536 12 C s 64 1.343091 6 C s 215 -1.348673 20 C s 135 -1.008586 12 C py 50 0.969269 4 C py 35 0.958669 3 C px Vector 139 Occ=0.000000D+00 E= 9.411545D-01 MO Center= -3.1D-01, 3.1D-01, -1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.180755 15 C px 215 2.457484 20 C s 182 2.226844 16 C py 144 -2.142706 13 C s 177 1.880199 16 C s 50 -1.184939 4 C py 68 1.170180 6 C px 36 -1.101865 3 C py 244 1.034752 23 C py 148 1.022557 13 C px Vector 140 Occ=0.000000D+00 E= 9.544129D-01 MO Center= 9.6D-02, -5.4D-01, 1.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.750809 6 C s 163 -2.153484 15 C s 244 1.961804 23 C py 31 -1.896001 3 C s 7 -1.608591 1 C px 121 1.603023 11 C py 21 -1.213801 2 C px 148 -1.095110 13 C px 3 -1.060712 1 C s 134 1.041047 12 C px Vector 141 Occ=0.000000D+00 E= 9.573224D-01 MO Center= -9.7D-02, -6.0D-01, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 2.403408 16 C py 167 2.349355 15 C px 148 1.907657 13 C px 135 -1.767845 12 C py 134 -1.696891 12 C px 50 -1.494271 4 C py 120 -1.491866 11 C px 215 1.470153 20 C s 149 -1.453675 13 C py 220 1.419457 20 C py Vector 142 Occ=0.000000D+00 E= 9.752374D-01 MO Center= 1.2D-01, 1.6D+00, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.093080 11 C px 135 1.857955 12 C py 177 1.563627 16 C s 134 1.510832 12 C px 144 -1.460743 13 C s 220 -1.363536 20 C py 148 -1.269522 13 C px 200 -1.054346 18 N px 182 -1.026818 16 C py 64 0.914573 6 C s Vector 143 Occ=0.000000D+00 E= 9.956710D-01 MO Center= 1.6D-01, -2.3D+00, 7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.558848 6 C s 244 2.314852 23 C py 163 2.197609 15 C s 31 -1.559259 3 C s 3 -1.488709 1 C s 68 1.463574 6 C px 7 -1.356782 1 C px 168 -1.360167 15 C py 45 1.345200 4 C s 116 -1.343333 11 C s Vector 144 Occ=0.000000D+00 E= 1.003546D+00 MO Center= 6.1D-02, 2.7D+00, 2.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 0.311871 16 C d 1 140 0.304141 12 C d 1 120 -0.271873 11 C px 225 0.265901 20 C d 1 154 0.262571 13 C d 1 152 -0.220741 13 C d -1 223 -0.217198 20 C d -1 135 -0.210469 12 C py 160 -0.201798 14 H pz 193 0.202801 17 H pz Vector 145 Occ=0.000000D+00 E= 1.008291D+00 MO Center= -1.9D-02, -3.6D+00, -6.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.311807 3 C d 1 249 0.309830 23 C d 1 13 0.265802 1 C d 1 55 0.251710 4 C d 1 53 -0.227530 4 C d -1 11 -0.220664 1 C d -1 85 0.206108 8 H pz 255 -0.199817 24 H pz 61 0.197555 5 H pz 236 -0.198227 22 H pz Vector 146 Occ=0.000000D+00 E= 1.017006D+00 MO Center= 6.1D-02, 3.4D-01, -4.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.404875 11 C s 163 -2.901261 15 C s 219 -2.807996 20 C px 134 2.643182 12 C px 181 2.647861 16 C px 148 -2.482666 13 C px 3 1.694800 1 C s 239 -1.586171 23 C s 45 1.546356 4 C s 215 -1.485534 20 C s Vector 147 Occ=0.000000D+00 E= 1.027469D+00 MO Center= -3.6D-01, -1.7D+00, -2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.489300 2 C s 3 -2.114461 1 C s 35 -1.792786 3 C px 49 1.734311 4 C px 7 1.432690 1 C px 22 -1.309941 2 C py 130 -1.163326 12 C s 239 1.162074 23 C s 50 1.142683 4 C py 69 -1.134938 6 C py Vector 148 Occ=0.000000D+00 E= 1.031399D+00 MO Center= -1.3D-01, -2.7D+00, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.467450 2 C s 3 -1.916333 1 C s 35 -1.394241 3 C px 69 -1.326048 6 C py 7 1.312492 1 C px 22 -1.284369 2 C py 49 1.256791 4 C px 130 -1.104065 12 C s 167 1.040221 15 C px 31 -0.977880 3 C s Vector 149 Occ=0.000000D+00 E= 1.046043D+00 MO Center= 5.6D-02, 6.7D-01, 3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.912357 15 C px 182 2.520256 16 C py 149 -2.117064 13 C py 219 -2.075150 20 C px 116 1.941675 11 C s 177 1.717946 16 C s 144 -1.562322 13 C s 163 -1.441016 15 C s 181 1.269003 16 C px 130 -1.165025 12 C s Vector 150 Occ=0.000000D+00 E= 1.048527D+00 MO Center= 3.7D-01, -1.7D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.462586 2 C s 243 -2.161199 23 C px 7 2.054872 1 C px 167 -1.832454 15 C px 177 -1.803531 16 C s 35 -1.530393 3 C px 31 -1.358430 3 C s 149 1.274585 13 C py 45 1.197824 4 C s 69 -1.165282 6 C py Vector 151 Occ=0.000000D+00 E= 1.064795D+00 MO Center= -1.4D-02, -1.1D-01, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.411946 2 C s 215 0.894444 20 C s 116 0.871614 11 C s 135 0.746157 12 C py 7 0.726922 1 C px 31 -0.673340 3 C s 239 -0.618630 23 C s 120 0.540161 11 C px 8 -0.510951 1 C py 163 -0.506743 15 C s Vector 152 Occ=0.000000D+00 E= 1.074358D+00 MO Center= 3.4D-01, 1.4D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.368353 2 C s 31 -1.811641 3 C s 220 1.501274 20 C py 7 1.400474 1 C px 116 1.347056 11 C s 243 -1.261798 23 C px 182 1.103664 16 C py 120 -1.044400 11 C px 69 -1.016873 6 C py 3 0.988787 1 C s Vector 153 Occ=0.000000D+00 E= 1.078358D+00 MO Center= -1.7D-01, -4.1D-01, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.584959 11 C s 17 1.512709 2 C s 177 -1.483449 16 C s 144 1.417369 13 C s 215 1.278061 20 C s 167 -1.190286 15 C px 163 -1.157734 15 C s 8 -1.008234 1 C py 130 -1.010917 12 C s 239 -1.008571 23 C s Vector 154 Occ=0.000000D+00 E= 1.082659D+00 MO Center= -5.2D-02, 7.8D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.887047 13 C s 167 -2.372457 15 C px 31 2.311756 3 C s 21 2.230640 2 C px 3 -2.006933 1 C s 182 -1.551366 16 C py 177 -1.474913 16 C s 181 1.350731 16 C px 8 -1.303013 1 C py 243 1.215844 23 C px Vector 155 Occ=0.000000D+00 E= 1.107049D+00 MO Center= -4.4D-02, -2.1D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.393950 2 C px 120 -3.120293 11 C px 130 2.998799 12 C s 3 -2.912243 1 C s 31 2.630839 3 C s 36 2.176299 3 C py 215 -2.166910 20 C s 220 1.933252 20 C py 135 -1.859155 12 C py 8 -1.689175 1 C py Vector 156 Occ=0.000000D+00 E= 1.110719D+00 MO Center= 3.9D-02, -3.2D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.800377 11 C px 130 -1.460188 12 C s 215 1.236437 20 C s 220 -1.117891 20 C py 135 0.923161 12 C py 21 -0.867126 2 C px 163 0.721270 15 C s 3 0.640941 1 C s 8 0.625070 1 C py 31 -0.564273 3 C s Vector 157 Occ=0.000000D+00 E= 1.122459D+00 MO Center= 1.5D-02, -5.2D-01, 1.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.922831 11 C px 215 0.670194 20 C s 130 -0.657747 12 C s 220 -0.551447 20 C py 135 0.484171 12 C py 23 0.427681 2 C pz 122 0.401982 11 C pz 25 0.397910 2 C d -1 124 -0.352795 11 C d -1 37 -0.271754 3 C pz Vector 158 Occ=0.000000D+00 E= 1.126835D+00 MO Center= 1.2D-02, -3.3D-01, 5.4D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 4.170769 11 C px 21 4.049269 2 C px 215 3.326518 20 C s 3 -3.017455 1 C s 31 2.799289 3 C s 135 2.630729 12 C py 36 2.568608 3 C py 130 -2.579820 12 C s 220 -2.286106 20 C py 8 -2.218523 1 C py Vector 159 Occ=0.000000D+00 E= 1.160627D+00 MO Center= -4.9D-02, -3.6D-01, -1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.385180 11 C px 215 -1.357673 20 C s 21 -1.311450 2 C px 3 1.265528 1 C s 31 -1.268322 3 C s 130 1.178099 12 C s 49 -1.144745 4 C px 116 -1.034274 11 C s 17 1.003325 2 C s 22 -1.008071 2 C py Vector 160 Occ=0.000000D+00 E= 1.211955D+00 MO Center= 6.3D-02, 1.3D+00, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.797122 11 C s 163 4.280294 15 C s 121 3.146235 11 C py 215 -2.881945 20 C s 168 -2.744066 15 C py 21 2.427456 2 C px 17 2.327859 2 C s 177 -2.274735 16 C s 3 -2.164307 1 C s 120 -2.143923 11 C px Vector 161 Occ=0.000000D+00 E= 1.258072D+00 MO Center= 7.0D-02, -2.1D+00, -9.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.816972 6 C py 64 3.749241 6 C s 22 -3.680795 2 C py 17 3.573195 2 C s 121 -2.438872 11 C py 243 2.408658 23 C px 163 -2.156873 15 C s 239 -2.139426 23 C s 31 -1.968699 3 C s 35 -1.899565 3 C px Vector 162 Occ=0.000000D+00 E= 1.264823D+00 MO Center= -2.6D-02, 4.8D-01, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 2.411633 20 C py 149 -2.084018 13 C py 181 -2.082680 16 C px 177 -2.041902 16 C s 8 -1.959376 1 C py 134 1.898944 12 C px 45 1.792924 4 C s 239 -1.781125 23 C s 21 1.748580 2 C px 120 -1.755165 11 C px Vector 163 Occ=0.000000D+00 E= 1.290246D+00 MO Center= 7.2D-02, -3.2D-01, 9.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.972912 2 C s 215 -2.910360 20 C s 120 -2.875953 11 C px 21 2.819939 2 C px 3 -2.643643 1 C s 130 2.106723 12 C s 7 1.923889 1 C px 219 -1.739049 20 C px 8 -1.720975 1 C py 220 1.505509 20 C py Vector 164 Occ=0.000000D+00 E= 1.308556D+00 MO Center= -9.4D-03, -6.4D-01, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.750838 1 C s 45 3.172768 4 C s 130 2.993913 12 C s 215 -2.629010 20 C s 31 -2.536901 3 C s 239 -2.453365 23 C s 7 -2.379956 1 C px 243 2.142977 23 C px 149 2.101036 13 C py 35 -2.058532 3 C px Vector 165 Occ=0.000000D+00 E= 1.352515D+00 MO Center= -4.4D-02, -1.0D-02, -1.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -2.255092 12 C s 121 2.185849 11 C py 31 2.050980 3 C s 22 1.978040 2 C py 93 1.902204 9 N py 107 1.611558 10 N py 64 1.363206 6 C s 163 -1.273991 15 C s 69 1.006630 6 C py 167 0.901580 15 C px Vector 166 Occ=0.000000D+00 E= 1.406177D+00 MO Center= -3.0D-02, 9.6D-02, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.373971 3 C s 3 -3.826697 1 C s 21 3.770102 2 C px 35 2.862766 3 C px 167 -2.557999 15 C px 144 2.447023 13 C s 17 -2.376456 2 C s 239 2.258666 23 C s 120 -2.214006 11 C px 107 1.734069 10 N py Vector 167 Occ=0.000000D+00 E= 1.446365D+00 MO Center= -5.5D-03, 3.3D+00, -3.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -3.036857 18 N s 168 2.903959 15 C py 116 -1.741127 11 C s 163 1.551248 15 C s 201 1.198467 18 N py 31 1.166542 3 C s 182 -0.924228 16 C py 167 -0.831444 15 C px 144 0.782623 13 C s 169 -0.783740 15 C pz Vector 168 Occ=0.000000D+00 E= 1.450438D+00 MO Center= -1.8D-01, 2.1D+00, -3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -2.123344 18 N s 168 1.998906 15 C py 116 -1.072900 11 C s 163 1.038378 15 C s 201 0.760259 18 N py 183 0.656407 16 C pz 31 0.593974 3 C s 221 -0.585880 20 C pz 219 0.582536 20 C px 144 0.576276 13 C s Vector 169 Occ=0.000000D+00 E= 1.466863D+00 MO Center= 1.6D-01, -1.5D+00, -3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.560699 1 C pz 51 0.459121 4 C pz 196 0.449715 18 N s 168 -0.428220 15 C py 245 -0.424800 23 C pz 27 0.392248 2 C d 1 136 0.367672 12 C pz 37 -0.351661 3 C pz 150 -0.335138 13 C pz 74 -0.310359 6 C d 1 Vector 170 Occ=0.000000D+00 E= 1.471314D+00 MO Center= -1.5D-01, 2.3D+00, 2.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.409434 11 C px 130 -1.997850 12 C s 215 1.940421 20 C s 21 -1.520986 2 C px 3 1.297179 1 C s 88 -1.232523 9 N s 31 -0.868854 3 C s 134 0.840031 12 C px 93 0.819420 9 N py 181 -0.763454 16 C px Vector 171 Occ=0.000000D+00 E= 1.480434D+00 MO Center= 1.4D-04, -7.0D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -1.767013 18 N s 168 1.637932 15 C py 102 -1.397927 10 N s 3 1.229212 1 C s 167 -0.984235 15 C px 121 -0.964877 11 C py 88 0.858494 9 N s 239 -0.840487 23 C s 215 -0.827419 20 C s 21 -0.816106 2 C px Vector 172 Occ=0.000000D+00 E= 1.483684D+00 MO Center= 2.1D-01, -3.5D+00, -1.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.073372 3 C s 21 0.983898 2 C px 3 -0.903601 1 C s 70 0.719656 6 C pz 102 0.712085 10 N s 245 -0.640551 23 C pz 116 -0.608731 11 C s 35 0.486378 3 C px 239 0.459654 23 C s 196 -0.456776 18 N s Vector 173 Occ=0.000000D+00 E= 1.486972D+00 MO Center= -8.7D-02, 1.5D-01, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.255865 3 C s 196 -2.210444 18 N s 168 1.912189 15 C py 21 1.727522 2 C px 116 -1.495950 11 C s 144 1.409579 13 C s 3 -1.252665 1 C s 167 -1.199700 15 C px 35 0.992184 3 C px 45 -0.956922 4 C s Vector 174 Occ=0.000000D+00 E= 1.502445D+00 MO Center= -1.0D-01, -6.3D-01, 7.5D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 1.081031 13 C s 167 -0.939565 15 C px 51 -0.678938 4 C pz 130 -0.655486 12 C s 122 -0.631888 11 C pz 136 0.613009 12 C pz 37 0.583110 3 C pz 150 -0.553488 13 C pz 70 0.544879 6 C pz 196 -0.492713 18 N s Vector 175 Occ=0.000000D+00 E= 1.514548D+00 MO Center= 6.6D-02, 1.5D+00, 2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.036022 13 C s 167 -1.873745 15 C px 22 1.382401 2 C py 130 -1.382943 12 C s 116 1.224618 11 C s 177 -1.147976 16 C s 102 -1.065312 10 N s 88 -1.032310 9 N s 134 1.020406 12 C px 163 -0.895402 15 C s Vector 176 Occ=0.000000D+00 E= 1.528725D+00 MO Center= 8.4D-03, -5.3D-02, 9.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 2.156993 16 C s 215 -1.677695 20 C s 167 1.633710 15 C px 120 -1.269501 11 C px 181 0.948757 16 C px 168 0.921426 15 C py 3 -0.861061 1 C s 134 -0.843499 12 C px 219 -0.823651 20 C px 144 -0.812237 13 C s Vector 177 Occ=0.000000D+00 E= 1.530006D+00 MO Center= -1.5D-01, 2.3D+00, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.931999 16 C s 215 -4.026357 20 C s 167 3.795718 15 C px 120 -3.100164 11 C px 181 2.248532 16 C px 219 -2.088172 20 C px 3 -1.967152 1 C s 168 1.928489 15 C py 134 -1.909467 12 C px 21 1.883463 2 C px Vector 178 Occ=0.000000D+00 E= 1.553898D+00 MO Center= -4.2D-02, 2.3D-03, 1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.773812 11 C py 130 -2.751338 12 C s 215 -2.104539 20 C s 88 1.974938 9 N s 144 1.643462 13 C s 177 1.363927 16 C s 102 1.347222 10 N s 168 1.333300 15 C py 196 -1.194474 18 N s 134 1.177337 12 C px Vector 179 Occ=0.000000D+00 E= 1.566967D+00 MO Center= 4.4D-02, -3.0D-01, 1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.730828 15 C px 177 0.721405 16 C s 9 -0.466033 1 C pz 23 0.438668 2 C pz 122 0.439160 11 C pz 221 -0.436273 20 C pz 215 -0.432824 20 C s 144 -0.428771 13 C s 236 0.386786 22 H pz 136 -0.383517 12 C pz Vector 180 Occ=0.000000D+00 E= 1.571281D+00 MO Center= 4.0D-02, -2.1D+00, -1.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.359938 1 C s 22 2.315683 2 C py 88 -2.150657 9 N s 102 -1.945853 10 N s 144 1.359314 13 C s 120 1.348245 11 C px 93 1.317698 9 N py 21 -1.226949 2 C px 130 -1.215126 12 C s 167 -1.077313 15 C px Vector 181 Occ=0.000000D+00 E= 1.582443D+00 MO Center= -1.3D-01, 1.1D+00, 3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -2.465300 10 N s 88 2.280513 9 N s 130 2.284073 12 C s 144 -2.234263 13 C s 167 2.145858 15 C px 177 1.847853 16 C s 120 -1.508178 11 C px 215 -1.436090 20 C s 106 1.218004 10 N px 200 -1.187416 18 N px Vector 182 Occ=0.000000D+00 E= 1.596380D+00 MO Center= 1.1D-01, -1.2D+00, -1.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 3.401727 13 C s 177 3.348351 16 C s 215 -3.220058 20 C s 163 -2.883281 15 C s 130 -2.594269 12 C s 116 2.131605 11 C s 121 1.825239 11 C py 220 -1.453487 20 C py 181 1.433823 16 C px 135 -1.397744 12 C py Vector 183 Occ=0.000000D+00 E= 1.604128D+00 MO Center= 2.3D-01, 1.6D+00, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 1.835356 13 C s 167 -1.647630 15 C px 130 -1.611980 12 C s 88 1.546341 9 N s 163 -1.221678 15 C s 121 1.066603 11 C py 200 1.032215 18 N px 120 0.957412 11 C px 215 0.930704 20 C s 148 -0.916739 13 C px Vector 184 Occ=0.000000D+00 E= 1.606307D+00 MO Center= 1.2D-01, 9.6D-02, 1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 2.553739 16 C s 144 2.434301 13 C s 121 2.340327 11 C py 130 -2.320179 12 C s 163 -2.322646 15 C s 215 -2.073114 20 C s 102 1.731570 10 N s 134 1.590720 12 C px 220 -1.589854 20 C py 116 1.335871 11 C s Vector 185 Occ=0.000000D+00 E= 1.611937D+00 MO Center= -2.1D-01, -2.7D+00, -2.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.361446 12 C s 144 -2.088480 13 C s 116 -2.021372 11 C s 215 1.913906 20 C s 177 -1.747911 16 C s 3 -1.715570 1 C s 21 1.502125 2 C px 31 1.348507 3 C s 163 1.225321 15 C s 134 -1.167512 12 C px Vector 186 Occ=0.000000D+00 E= 1.623396D+00 MO Center= -3.9D-04, 2.9D+00, 4.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.916719 13 C s 167 -2.592893 15 C px 177 -2.433913 16 C s 116 -2.081645 11 C s 135 -1.435869 12 C py 196 -1.063345 18 N s 200 0.888862 18 N px 219 0.853461 20 C px 17 -0.773834 2 C s 130 0.741099 12 C s Vector 187 Occ=0.000000D+00 E= 1.625260D+00 MO Center= 1.2D-01, 1.4D-01, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.730398 16 C s 130 -3.086923 12 C s 215 -2.864367 20 C s 168 2.746614 15 C py 45 2.561631 4 C s 116 2.502202 11 C s 163 -2.071009 15 C s 144 2.024424 13 C s 31 -1.934136 3 C s 149 -1.781772 13 C py Vector 188 Occ=0.000000D+00 E= 1.629631D+00 MO Center= -7.6D-02, 6.7D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.133931 20 C s 116 -1.850626 11 C s 120 1.525693 11 C px 45 -1.484943 4 C s 144 -1.437814 13 C s 177 1.398476 16 C s 167 1.349419 15 C px 219 1.308354 20 C px 239 1.303806 23 C s 36 -1.124701 3 C py Vector 189 Occ=0.000000D+00 E= 1.645208D+00 MO Center= -4.9D-02, -4.8D+00, -2.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.659354 7 H pz 61 0.589820 5 H pz 255 0.520961 24 H pz 72 0.429383 6 C d -1 53 0.313297 4 C d -1 85 0.265787 8 H pz 247 0.252972 23 C d -1 41 -0.231134 3 C d 1 55 -0.217609 4 C d 1 249 0.216556 23 C d 1 Vector 190 Occ=0.000000D+00 E= 1.652739D+00 MO Center= -4.1D-02, -6.5D-01, 5.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 6.749550 3 C s 130 6.629386 12 C s 17 -6.063804 2 C s 144 -5.505548 13 C s 116 -5.434540 11 C s 239 -5.067809 23 C s 45 -5.027037 4 C s 64 4.445295 6 C s 3 3.885276 1 C s 69 3.215514 6 C py Vector 191 Occ=0.000000D+00 E= 1.664445D+00 MO Center= 2.1D-01, 6.7D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -1.193328 20 C s 144 1.182853 13 C s 3 1.108778 1 C s 21 -0.930011 2 C px 45 -0.912799 4 C s 116 0.905810 11 C s 182 -0.881771 16 C py 177 0.709339 16 C s 130 -0.674323 12 C s 167 -0.652452 15 C px Vector 192 Occ=0.000000D+00 E= 1.675757D+00 MO Center= -1.3D-01, -4.1D-01, 5.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 4.125545 13 C s 3 4.009790 1 C s 215 -3.883769 20 C s 45 -3.576270 4 C s 116 2.948401 11 C s 21 -2.518986 2 C px 167 -2.223913 15 C px 182 -2.150365 16 C py 130 -1.964094 12 C s 36 -1.935899 3 C py Vector 193 Occ=0.000000D+00 E= 1.690948D+00 MO Center= 2.2D-01, -1.5D+00, -4.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.979257 11 C s 215 -0.697340 20 C s 144 0.630678 13 C s 163 -0.630388 15 C s 219 -0.499510 20 C px 148 -0.472188 13 C px 255 0.460181 24 H pz 85 -0.429291 8 H pz 134 0.410518 12 C px 181 0.390419 16 C px Vector 194 Occ=0.000000D+00 E= 1.700798D+00 MO Center= -2.6D-02, 1.6D+00, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.935773 11 C s 17 2.663690 2 C s 163 -2.673417 15 C s 148 -2.147627 13 C px 219 -1.882434 20 C px 64 -1.838132 6 C s 134 1.786660 12 C px 181 1.711262 16 C px 215 -1.698866 20 C s 102 -1.455801 10 N s Vector 195 Occ=0.000000D+00 E= 1.715148D+00 MO Center= -3.1D-01, -1.8D+00, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.330314 6 C s 17 2.315539 2 C s 50 -2.015479 4 C py 31 1.972536 3 C s 8 -1.835279 1 C py 7 1.720677 1 C px 21 1.710471 2 C px 121 -1.716020 11 C py 49 1.653593 4 C px 239 -1.475494 23 C s Vector 196 Occ=0.000000D+00 E= 1.722140D+00 MO Center= 1.3D-01, -9.7D-01, 5.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.498049 6 C s 239 -4.676263 23 C s 17 -4.296272 2 C s 3 3.862475 1 C s 31 3.809701 3 C s 45 -3.575906 4 C s 7 -3.107116 1 C px 177 -3.122500 16 C s 243 3.084848 23 C px 22 2.910055 2 C py Vector 197 Occ=0.000000D+00 E= 1.737534D+00 MO Center= -5.7D-02, 2.1D+00, 3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -4.519265 4 C s 17 -4.330584 2 C s 3 4.215395 1 C s 31 3.900831 3 C s 64 3.906020 6 C s 239 -3.879646 23 C s 120 -3.201595 11 C px 167 2.644494 15 C px 69 2.343578 6 C py 35 2.305721 3 C px Vector 198 Occ=0.000000D+00 E= 1.751618D+00 MO Center= -1.1D-01, 4.4D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.764106 1 C s 22 1.745637 2 C py 45 -1.604136 4 C s 239 -1.528743 23 C s 64 1.450288 6 C s 31 1.284650 3 C s 88 -1.043510 9 N s 35 0.987803 3 C px 8 -0.964758 1 C py 182 0.901461 16 C py Vector 199 Occ=0.000000D+00 E= 1.754960D+00 MO Center= 3.7D-01, -1.5D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 6.674993 23 C s 45 6.382318 4 C s 31 -5.918544 3 C s 3 -5.864182 1 C s 64 -5.882511 6 C s 17 4.843495 2 C s 22 -3.965022 2 C py 69 -3.660964 6 C py 243 -3.170018 23 C px 8 2.903820 1 C py Vector 200 Occ=0.000000D+00 E= 1.765036D+00 MO Center= -1.0D-01, 5.1D-01, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.945103 20 C s 130 4.722393 12 C s 177 -4.594745 16 C s 144 -4.434613 13 C s 116 -3.508129 11 C s 121 -2.997861 11 C py 163 2.946843 15 C s 168 -2.545483 15 C py 17 2.530168 2 C s 149 2.474432 13 C py Vector 201 Occ=0.000000D+00 E= 1.768512D+00 MO Center= 3.2D-02, 2.0D-01, 9.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.287615 13 C s 215 -2.267195 20 C s 163 -2.086903 15 C s 177 2.086373 16 C s 130 -1.879340 12 C s 116 1.475586 11 C s 121 1.379484 11 C py 181 1.143571 16 C px 168 1.117375 15 C py 219 -1.057965 20 C px Vector 202 Occ=0.000000D+00 E= 1.771599D+00 MO Center= -2.0D-02, 1.5D+00, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.201944 16 C s 17 -0.961588 2 C s 31 0.965020 3 C s 45 -0.938314 4 C s 239 -0.925311 23 C s 64 0.857060 6 C s 3 0.773907 1 C s 215 -0.768922 20 C s 167 0.661714 15 C px 130 -0.620266 12 C s Vector 203 Occ=0.000000D+00 E= 1.774104D+00 MO Center= 1.2D-01, 1.9D-01, 1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 4.044284 15 C s 177 -3.741610 16 C s 215 3.623853 20 C s 144 -3.535758 13 C s 130 2.660152 12 C s 116 -2.346747 11 C s 181 -2.280366 16 C px 121 -2.057279 11 C py 219 2.013908 20 C px 168 -1.954476 15 C py Vector 204 Occ=0.000000D+00 E= 1.806835D+00 MO Center= 2.0D-01, 2.1D+00, 6.4D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 3.507978 15 C s 168 -1.968400 15 C py 144 -1.596213 13 C s 181 -1.587982 16 C px 219 1.496849 20 C px 120 1.471512 11 C px 177 -1.276489 16 C s 239 -1.199000 23 C s 148 1.083575 13 C px 116 -1.023276 11 C s Vector 205 Occ=0.000000D+00 E= 1.810427D+00 MO Center= 1.7D-01, -2.1D+00, 1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -0.848797 16 C s 163 0.813350 15 C s 74 0.600226 6 C d 1 27 0.560450 2 C d 1 168 -0.562927 15 C py 181 -0.526176 16 C px 215 0.476373 20 C s 247 -0.470090 23 C d -1 39 -0.394659 3 C d -1 219 0.383647 20 C px Vector 206 Occ=0.000000D+00 E= 1.824413D+00 MO Center= -4.0D-01, -6.7D-01, 8.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 5.258792 16 C s 130 -4.576914 12 C s 31 3.987945 3 C s 239 -3.640551 23 C s 163 -3.202633 15 C s 220 -3.063455 20 C py 144 3.027901 13 C s 215 -2.556385 20 C s 121 2.484195 11 C py 134 2.263066 12 C px Vector 207 Occ=0.000000D+00 E= 1.833436D+00 MO Center= -1.4D-01, -2.7D+00, -6.2D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 2.097145 23 C s 64 -1.748825 6 C s 17 -1.411388 2 C s 69 -1.349881 6 C py 45 1.298000 4 C s 36 1.075243 3 C py 116 0.979238 11 C s 50 0.973471 4 C py 88 0.967734 9 N s 243 -0.955398 23 C px Vector 208 Occ=0.000000D+00 E= 1.835249D+00 MO Center= 6.6D-02, -2.3D+00, 1.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 2.740819 23 C s 64 -2.324818 6 C s 45 1.716739 4 C s 31 -1.677693 3 C s 69 -1.639583 6 C py 177 -1.399938 16 C s 243 -1.356647 23 C px 116 -1.302132 11 C s 130 1.260375 12 C s 168 -1.229031 15 C py Vector 209 Occ=0.000000D+00 E= 1.844967D+00 MO Center= 9.4D-02, -4.1D+00, 2.3D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 2.019985 23 C s 21 -1.740991 2 C px 45 -1.574865 4 C s 8 1.265240 1 C py 163 1.223336 15 C s 36 -1.179801 3 C py 102 -0.963308 10 N s 144 -0.897675 13 C s 177 -0.833411 16 C s 31 -0.821027 3 C s Vector 210 Occ=0.000000D+00 E= 1.850390D+00 MO Center= -1.9D-01, -3.8D-01, 7.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.900978 2 C s 116 -4.591307 11 C s 64 -3.738861 6 C s 168 -2.826117 15 C py 196 2.424328 18 N s 36 -2.340061 3 C py 49 2.286865 4 C px 163 2.007235 15 C s 130 1.671489 12 C s 181 -1.672176 16 C px Vector 211 Occ=0.000000D+00 E= 1.855218D+00 MO Center= -1.8D-01, -1.1D+00, 1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.458301 6 C px 50 -2.537301 4 C py 177 -2.412454 16 C s 49 2.274340 4 C px 31 2.139812 3 C s 239 -2.114342 23 C s 167 -2.060779 15 C px 116 1.912375 11 C s 196 -1.879624 18 N s 36 -1.748575 3 C py Vector 212 Occ=0.000000D+00 E= 1.860443D+00 MO Center= 3.5D-01, -1.3D+00, 2.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 3.961119 23 C py 8 3.410849 1 C py 45 3.107637 4 C s 116 -2.990053 11 C s 3 -2.756580 1 C s 68 2.544644 6 C px 17 -2.529701 2 C s 163 2.439162 15 C s 182 -2.203893 16 C py 64 1.643357 6 C s Vector 213 Occ=0.000000D+00 E= 1.867091D+00 MO Center= 3.5D-01, 2.9D+00, 3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 4.580262 15 C s 167 4.293707 15 C px 148 3.534431 13 C px 149 -3.171612 13 C py 144 -2.982898 13 C s 116 -2.639338 11 C s 196 -2.400636 18 N s 215 2.347210 20 C s 182 1.969649 16 C py 88 1.917524 9 N s Vector 214 Occ=0.000000D+00 E= 1.889815D+00 MO Center= -3.7D-01, 1.6D+00, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 -4.291665 16 C py 163 4.262135 15 C s 244 -3.338996 23 C py 167 -3.281786 15 C px 116 -3.196090 11 C s 196 -3.206779 18 N s 8 -3.124663 1 C py 220 -3.112372 20 C py 68 -3.092325 6 C px 21 2.591656 2 C px Vector 215 Occ=0.000000D+00 E= 1.927972D+00 MO Center= 9.9D-02, -8.8D-02, 2.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.153770 10 N s 88 -2.857533 9 N s 135 -2.199738 12 C py 36 -2.055271 3 C py 244 2.023670 23 C py 21 -1.902257 2 C px 167 1.834836 15 C px 121 1.781868 11 C py 149 -1.772505 13 C py 116 -1.726545 11 C s Vector 216 Occ=0.000000D+00 E= 1.938460D+00 MO Center= -7.9D-02, -1.4D-01, -1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 4.947934 11 C px 21 -4.355998 2 C px 220 -4.314354 20 C py 182 -4.273870 16 C py 135 3.808949 12 C py 167 -3.580950 15 C px 219 3.514795 20 C px 36 -3.476166 3 C py 8 3.432637 1 C py 244 3.084206 23 C py Vector 217 Occ=0.000000D+00 E= 1.958462D+00 MO Center= 4.3D-01, 2.7D+00, -3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.903944 18 N s 168 -1.313132 15 C py 163 -1.205162 15 C s 195 -0.816915 18 N s 102 -0.679517 10 N s 149 0.676452 13 C py 121 -0.618969 11 C py 167 -0.586141 15 C px 130 0.557532 12 C s 201 -0.528202 18 N py Vector 218 Occ=0.000000D+00 E= 1.970934D+00 MO Center= -4.4D-01, 2.5D+00, 2.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.681501 15 C px 187 0.567237 16 C d 1 225 -0.548392 20 C d 1 215 0.536938 20 C s 182 0.523406 16 C py 193 -0.505781 17 H pz 231 0.505642 21 H pz 135 -0.494496 12 C py 36 -0.479976 3 C py 149 -0.473996 13 C py Vector 219 Occ=0.000000D+00 E= 1.980602D+00 MO Center= -2.4D-01, -3.8D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.219625 4 C s 36 2.360350 3 C py 144 -2.315127 13 C s 135 2.230833 12 C py 50 1.881695 4 C py 31 -1.710132 3 C s 149 1.632651 13 C py 177 1.529697 16 C s 102 -1.377711 10 N s 88 1.312443 9 N s Vector 220 Occ=0.000000D+00 E= 1.981478D+00 MO Center= -2.9D-03, -3.4D+00, -1.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.535236 3 C d 1 249 -0.532969 23 C d 1 236 0.501272 22 H pz 61 0.477463 5 H pz 85 -0.478435 8 H pz 13 0.465296 1 C d 1 55 -0.467440 4 C d 1 255 -0.464132 24 H pz 11 -0.415991 1 C d -1 53 0.399154 4 C d -1 Vector 221 Occ=0.000000D+00 E= 1.996869D+00 MO Center= -1.8D-02, -3.3D+00, 4.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.516848 6 C s 45 -4.912868 4 C s 239 -4.545101 23 C s 31 2.878867 3 C s 69 2.771270 6 C py 49 -2.285342 4 C px 3 2.165109 1 C s 243 2.105915 23 C px 130 1.797241 12 C s 17 -1.426371 2 C s Vector 222 Occ=0.000000D+00 E= 1.999767D+00 MO Center= 5.3D-01, -1.3D+00, 9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.730493 1 C s 239 -3.549649 23 C s 120 2.508576 11 C px 64 2.193196 6 C s 21 -2.161644 2 C px 130 -2.098725 12 C s 31 -2.076873 3 C s 243 2.004826 23 C px 215 1.769153 20 C s 7 -1.613640 1 C px Vector 223 Occ=0.000000D+00 E= 2.029075D+00 MO Center= -3.2D-01, 2.6D+00, 8.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.921427 3 C s 144 -2.909565 13 C s 21 2.861256 2 C px 177 2.055754 16 C s 167 1.791369 15 C px 102 -1.723212 10 N s 35 1.664966 3 C px 36 1.654191 3 C py 3 -1.614684 1 C s 88 1.516696 9 N s Vector 224 Occ=0.000000D+00 E= 2.051500D+00 MO Center= 4.1D-02, 5.8D-01, -1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -4.056042 12 C s 120 3.960443 11 C px 31 3.630449 3 C s 21 3.539104 2 C px 88 2.577697 9 N s 134 2.548010 12 C px 3 -2.455569 1 C s 135 2.462350 12 C py 215 2.467812 20 C s 116 2.439411 11 C s Vector 225 Occ=0.000000D+00 E= 2.067674D+00 MO Center= 8.7D-02, 9.9D-01, 4.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -1.591363 15 C s 130 -1.573920 12 C s 120 1.542469 11 C px 144 1.490539 13 C s 167 -1.422764 15 C px 148 -1.209108 13 C px 134 1.033447 12 C px 215 1.036457 20 C s 31 0.856670 3 C s 21 0.832413 2 C px Vector 226 Occ=0.000000D+00 E= 2.091558D+00 MO Center= -8.0D-02, -3.1D-01, -3.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.772028 20 C s 177 -4.662206 16 C s 3 4.616468 1 C s 239 -2.452084 23 C s 144 -2.389875 13 C s 120 2.293647 11 C px 163 2.211283 15 C s 121 -2.176380 11 C py 22 2.153367 2 C py 219 2.134156 20 C px Vector 227 Occ=0.000000D+00 E= 2.126883D+00 MO Center= -6.9D-02, 2.3D+00, 2.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 5.518350 15 C s 144 -4.467545 13 C s 177 -4.208963 16 C s 168 -2.988467 15 C py 130 2.730292 12 C s 181 -2.327715 16 C px 148 2.257539 13 C px 215 1.985180 20 C s 149 1.451117 13 C py 3 -1.430712 1 C s Vector 228 Occ=0.000000D+00 E= 2.141580D+00 MO Center= -8.0D-02, 2.3D+00, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 4.137103 13 C s 177 3.929517 16 C s 163 -3.615062 15 C s 168 3.279424 15 C py 130 -2.594623 12 C s 215 -2.322462 20 C s 181 2.094844 16 C px 148 -1.895608 13 C px 149 -1.548649 13 C py 3 1.349074 1 C s Vector 229 Occ=0.000000D+00 E= 2.159162D+00 MO Center= 1.6D-02, -7.4D-02, 1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 5.360809 2 C s 3 -4.700232 1 C s 116 -4.610977 11 C s 215 4.308397 20 C s 31 -3.808198 3 C s 144 -3.469831 13 C s 130 3.395981 12 C s 22 -2.981836 2 C py 121 -2.985275 11 C py 239 2.966176 23 C s Vector 230 Occ=0.000000D+00 E= 2.166135D+00 MO Center= -2.9D-02, 4.1D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.649377 11 C s 215 -3.459216 20 C s 177 3.057588 16 C s 3 2.770677 1 C s 219 -2.328630 20 C px 167 2.018914 15 C px 121 1.862039 11 C py 130 -1.870694 12 C s 239 -1.703040 23 C s 17 -1.632741 2 C s Vector 231 Occ=0.000000D+00 E= 2.187575D+00 MO Center= 4.1D-02, -8.6D-01, -1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.491140 3 C s 17 4.467074 2 C s 116 4.358777 11 C s 130 -4.295074 12 C s 35 -2.205551 3 C px 134 2.156573 12 C px 45 1.855700 4 C s 120 1.734283 11 C px 21 -1.662079 2 C px 144 1.589557 13 C s Vector 232 Occ=0.000000D+00 E= 2.201511D+00 MO Center= 1.3D-02, -4.6D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 3.059123 16 C s 167 2.711704 15 C px 144 -2.644873 13 C s 130 2.292090 12 C s 17 -2.009730 2 C s 120 -2.014023 11 C px 215 -1.885638 20 C s 31 1.752280 3 C s 148 1.733185 13 C px 134 -1.566097 12 C px Vector 233 Occ=0.000000D+00 E= 2.252427D+00 MO Center= -1.4D-01, 3.0D+00, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.999246 16 C s 167 4.579095 15 C px 144 -4.217310 13 C s 148 2.533822 13 C px 215 -2.381015 20 C s 181 2.338905 16 C px 120 -2.235326 11 C px 130 1.928515 12 C s 219 -1.817260 20 C px 134 -1.693493 12 C px Vector 234 Occ=0.000000D+00 E= 2.265368D+00 MO Center= 1.1D-01, 4.6D-02, 5.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.004129 13 C s 167 -1.710394 15 C px 177 -1.390235 16 C s 148 -1.035039 13 C px 130 -0.970517 12 C s 120 0.766291 11 C px 134 0.681178 12 C px 181 -0.667632 16 C px 182 -0.654759 16 C py 219 0.606590 20 C px Vector 235 Occ=0.000000D+00 E= 2.376891D+00 MO Center= 8.1D-02, -4.7D+00, -2.7D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.391209 1 C s 31 1.042249 3 C s 79 -0.935150 7 H py 76 -0.841478 7 H s 22 0.822095 2 C py 57 -0.787005 5 H s 253 0.772860 24 H px 251 -0.755557 24 H s 130 0.728594 12 C s 59 -0.705943 5 H px Vector 236 Occ=0.000000D+00 E= 2.389619D+00 MO Center= 2.6D-01, 1.9D+00, 9.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -2.829299 12 C s 116 2.730787 11 C s 163 2.560258 15 C s 177 -2.258868 16 C s 121 1.760516 11 C py 168 -1.570179 15 C py 134 1.054373 12 C px 144 -1.040489 13 C s 181 -1.002535 16 C px 102 0.983495 10 N s Vector 237 Occ=0.000000D+00 E= 2.410493D+00 MO Center= -4.1D-01, -2.1D+00, -3.0D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.079885 3 C s 17 -2.873648 2 C s 64 -2.162222 6 C s 22 1.755975 2 C py 177 -1.563550 16 C s 239 1.349181 23 C s 35 1.314798 3 C px 88 -1.143907 9 N s 21 0.931749 2 C px 220 0.927295 20 C py Vector 238 Occ=0.000000D+00 E= 2.415249D+00 MO Center= -4.0D-02, -7.3D-01, -6.2D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.156146 3 C s 17 -1.589755 2 C s 130 -1.547793 12 C s 116 1.304336 11 C s 239 1.223143 23 C s 64 -1.203504 6 C s 163 1.019995 15 C s 177 -0.958221 16 C s 22 0.725329 2 C py 35 0.720220 3 C px Vector 239 Occ=0.000000D+00 E= 2.422700D+00 MO Center= 1.1D-01, -5.9D-01, -9.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.635980 15 C px 181 0.586055 16 C px 239 0.573172 23 C s 251 -0.569528 24 H s 7 0.563620 1 C px 57 0.559944 5 H s 156 -0.555844 14 H s 232 -0.557901 22 H s 253 0.556656 24 H px 148 0.533801 13 C px Vector 240 Occ=0.000000D+00 E= 2.427200D+00 MO Center= -2.4D-01, -1.1D+00, -3.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 2.882385 13 C s 239 2.546521 23 C s 3 -2.496195 1 C s 130 -2.417442 12 C s 45 -2.330460 4 C s 31 2.248196 3 C s 215 1.672218 20 C s 163 -1.432525 15 C s 148 -1.279428 13 C px 167 -1.089758 15 C px Vector 241 Occ=0.000000D+00 E= 2.436961D+00 MO Center= 4.3D-01, -1.6D+00, -3.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.521538 4 C s 3 3.444357 1 C s 64 -2.527984 6 C s 31 -2.400785 3 C s 215 -2.007089 20 C s 177 1.625021 16 C s 144 -1.478516 13 C s 17 -1.435778 2 C s 130 1.429329 12 C s 50 1.115381 4 C py Vector 242 Occ=0.000000D+00 E= 2.461990D+00 MO Center= 2.3D-01, 1.4D+00, -6.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.758736 12 C s 144 -6.347188 13 C s 31 2.943991 3 C s 45 -2.768744 4 C s 120 -2.586404 11 C px 134 -2.471326 12 C px 168 -2.130881 15 C py 148 2.017301 13 C px 121 -1.889957 11 C py 167 1.896868 15 C px Vector 243 Occ=0.000000D+00 E= 2.481627D+00 MO Center= -4.6D-01, 2.8D+00, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -4.293760 20 C s 177 4.156157 16 C s 196 -2.613219 18 N s 168 2.293269 15 C py 116 1.833768 11 C s 201 1.345249 18 N py 220 -1.317003 20 C py 182 -1.300299 16 C py 181 1.235429 16 C px 31 0.996907 3 C s Vector 244 Occ=0.000000D+00 E= 2.503629D+00 MO Center= 2.8D-02, 3.2D-01, -4.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 -3.203720 23 C s 64 3.006971 6 C s 163 2.766278 15 C s 31 2.483488 3 C s 120 -2.453793 11 C px 21 2.139868 2 C px 45 -2.046333 4 C s 130 1.732723 12 C s 8 -1.656119 1 C py 220 1.552814 20 C py Vector 245 Occ=0.000000D+00 E= 2.524171D+00 MO Center= 2.3D-01, 8.5D-02, -4.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 2.194353 16 C s 239 -2.126403 23 C s 116 1.222318 11 C s 163 -1.224295 15 C s 107 -1.124106 10 N py 64 1.061406 6 C s 215 -0.780425 20 C s 243 0.784214 23 C px 130 0.765707 12 C s 181 0.731567 16 C px Vector 246 Occ=0.000000D+00 E= 2.547013D+00 MO Center= -7.3D-02, 4.0D+00, 2.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -2.057524 18 N s 144 1.972429 13 C s 168 1.902303 15 C py 177 1.657937 16 C s 215 -1.103814 20 C s 130 -1.018919 12 C s 149 -0.747331 13 C py 45 -0.689849 4 C s 135 -0.654472 12 C py 207 0.599422 18 N d 2 Vector 247 Occ=0.000000D+00 E= 2.553776D+00 MO Center= -1.4D-01, -3.7D-02, -5.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.665752 1 C s 177 -1.622432 16 C s 215 1.498912 20 C s 144 1.468509 13 C s 239 -1.301596 23 C s 88 -0.899125 9 N s 22 0.880836 2 C py 93 0.868189 9 N py 130 -0.811796 12 C s 31 0.780853 3 C s Vector 248 Occ=0.000000D+00 E= 2.611741D+00 MO Center= 2.5D-02, -3.5D-01, -4.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.702868 9 N d 1 112 0.695020 10 N d 1 110 -0.597457 10 N d -1 96 -0.576419 9 N d -1 215 0.486375 20 C s 116 -0.339616 11 C s 94 -0.332773 9 N pz 108 0.326091 10 N pz 239 -0.314263 23 C s 3 0.301078 1 C s Vector 249 Occ=0.000000D+00 E= 2.640517D+00 MO Center= 1.5D-02, -2.7D-01, 1.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 -4.242514 23 C s 45 -4.181011 4 C s 31 3.985815 3 C s 130 -3.800953 12 C s 177 3.395432 16 C s 144 3.316729 13 C s 3 3.291219 1 C s 215 -2.776525 20 C s 163 -2.496720 15 C s 64 2.261737 6 C s Vector 250 Occ=0.000000D+00 E= 2.662419D+00 MO Center= -2.4D-01, 3.4D+00, 2.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 7.863930 20 C s 177 -7.042150 16 C s 116 -6.191437 11 C s 163 6.084249 15 C s 144 -5.913752 13 C s 130 5.514151 12 C s 121 -3.066387 11 C py 168 -2.655467 15 C py 181 -2.603026 16 C px 134 -2.483562 12 C px Vector 251 Occ=0.000000D+00 E= 2.670383D+00 MO Center= -4.2D-01, 2.5D+00, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.827600 11 C s 163 -2.906236 15 C s 130 -2.570320 12 C s 144 2.247756 13 C s 215 -2.172187 20 C s 168 2.057915 15 C py 177 1.906764 16 C s 196 -1.899655 18 N s 219 -1.789231 20 C px 181 1.748355 16 C px Vector 252 Occ=0.000000D+00 E= 2.676571D+00 MO Center= 3.2D-01, -1.9D-01, -6.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.990858 12 C s 144 -3.701247 13 C s 177 -3.049641 16 C s 215 2.777149 20 C s 88 2.094225 9 N s 163 2.061497 15 C s 64 -1.911035 6 C s 135 1.758708 12 C py 149 1.719813 13 C py 22 -1.623742 2 C py Vector 253 Occ=0.000000D+00 E= 2.700086D+00 MO Center= 6.4D-02, -3.1D+00, -7.5D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 10.327024 1 C s 17 -9.845310 2 C s 45 -9.785871 4 C s 64 9.644849 6 C s 239 -9.515527 23 C s 31 8.503823 3 C s 69 4.549217 6 C py 22 4.077539 2 C py 243 4.081981 23 C px 49 -4.020176 4 C px Vector 254 Occ=0.000000D+00 E= 2.729234D+00 MO Center= 1.3D-01, -1.3D+00, -4.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 6.143742 11 C s 215 -5.642567 20 C s 144 5.085504 13 C s 163 -5.085711 15 C s 177 5.107706 16 C s 130 -4.984807 12 C s 219 -2.358637 20 C px 181 2.276965 16 C px 31 -2.192687 3 C s 149 -1.918601 13 C py Vector 255 Occ=0.000000D+00 E= 2.764186D+00 MO Center= -4.0D-02, 1.3D+00, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 5.287056 15 C s 215 4.922667 20 C s 177 -4.782631 16 C s 116 -4.467231 11 C s 144 -4.428034 13 C s 130 4.039314 12 C s 121 -2.581415 11 C py 219 2.178897 20 C px 181 -2.031103 16 C px 134 -1.939804 12 C px Vector 256 Occ=0.000000D+00 E= 2.786141D+00 MO Center= -2.3D-02, -6.4D-01, 5.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.885222 2 C s 88 -4.958299 9 N s 102 4.851690 10 N s 64 -4.551224 6 C s 3 -3.953846 1 C s 31 -3.880518 3 C s 45 3.743970 4 C s 239 3.696035 23 C s 116 -3.544767 11 C s 243 -2.198790 23 C px Vector 257 Occ=0.000000D+00 E= 2.845557D+00 MO Center= 4.0D-02, -2.6D+00, -2.6D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.908331 9 N s 102 -2.520900 10 N s 116 1.655981 11 C s 239 1.108148 23 C s 28 1.042508 2 C d 2 17 -1.005315 2 C s 22 -1.002789 2 C py 75 0.963796 6 C d 2 76 0.947967 7 H s 64 -0.938535 6 C s Vector 258 Occ=0.000000D+00 E= 2.870245D+00 MO Center= -1.2D-01, 3.0D+00, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -4.443702 15 C s 116 4.303365 11 C s 144 2.983218 13 C s 130 -2.725554 12 C s 177 2.611062 16 C s 215 -2.436683 20 C s 102 -2.172529 10 N s 17 -1.960546 2 C s 88 1.918267 9 N s 148 -1.868204 13 C px Vector 259 Occ=0.000000D+00 E= 2.896950D+00 MO Center= 4.2D-02, 8.1D-01, -3.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.394652 12 C s 144 -2.272480 13 C s 120 -1.795901 11 C px 167 1.595092 15 C px 31 1.437812 3 C s 148 1.165195 13 C px 116 -1.057125 11 C s 182 1.057219 16 C py 220 1.025485 20 C py 163 0.995620 15 C s Vector 260 Occ=0.000000D+00 E= 2.900636D+00 MO Center= -2.5D-02, -9.0D-01, -1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.664245 16 C s 215 -1.595601 20 C s 31 -1.425126 3 C s 116 1.366715 11 C s 163 -1.207756 15 C s 102 -1.191408 10 N s 120 -1.155804 11 C px 167 1.051508 15 C px 45 0.945125 4 C s 88 0.920211 9 N s Vector 261 Occ=0.000000D+00 E= 3.136134D+00 MO Center= 1.9D-02, 1.3D+00, -6.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.016420 10 N s 130 2.322375 12 C s 88 -2.274219 9 N s 116 -2.098324 11 C s 92 -1.461590 9 N px 144 -1.410119 13 C s 163 1.230865 15 C s 17 1.181160 2 C s 93 -1.186424 9 N py 134 -1.079241 12 C px Vector 262 Occ=0.000000D+00 E= 3.151901D+00 MO Center= -7.2D-02, -8.6D-01, -3.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.864283 9 N s 102 -1.983014 10 N s 17 -1.920381 2 C s 31 1.753900 3 C s 239 -1.583732 23 C s 106 1.522474 10 N px 64 1.265028 6 C s 3 1.198059 1 C s 107 1.070584 10 N py 21 0.994221 2 C px Vector 263 Occ=0.000000D+00 E= 3.208603D+00 MO Center= -1.3D-01, 3.5D+00, -1.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.716901 16 C s 102 -1.460443 10 N s 215 -1.439246 20 C s 88 1.176938 9 N s 203 -1.105416 18 N d -2 256 -0.908178 25 H s 261 0.909864 26 H s 200 -0.876546 18 N px 92 0.842888 9 N px 170 -0.842251 15 C d -2 Vector 264 Occ=0.000000D+00 E= 3.539689D+00 MO Center= 8.2D-02, 2.3D+00, -1.5D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.426310 12 C s 144 -2.381026 13 C s 177 -2.220807 16 C s 215 2.060710 20 C s 116 -1.838086 11 C s 163 1.676726 15 C s 222 1.355380 20 C d -2 151 -1.326671 13 C d -2 127 1.232695 11 C d 2 174 -1.184808 15 C d 2 Vector 265 Occ=0.000000D+00 E= 3.601206D+00 MO Center= -1.5D-02, -3.3D+00, -2.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.507907 4 C s 239 2.447077 23 C s 64 -2.286030 6 C s 31 -2.193016 3 C s 3 -2.085775 1 C s 17 2.039483 2 C s 75 1.406724 6 C d 2 52 1.392967 4 C d -2 10 -1.329906 1 C d -2 28 -1.190394 2 C d 2 center of mass -------------- x = 0.00136806 y = -0.01899102 z = -0.00505456 moments of inertia (a.u.) ------------------ 8005.491499775693 0.000000000002 -0.000000000000 0.000000000002 673.346241958733 0.000000000000 -0.000000000000 0.000000000000 8677.468254052765 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 -0.076708 -0.038354 -0.038354 -0.000000 1 0 1 0 1.254169 0.627084 0.627084 -0.000000 1 0 0 1 0.348583 0.174292 0.174292 0.000000 2 2 0 0 -58.682131 -231.534163 -231.534163 404.386195 2 1 1 0 -0.852998 0.973831 0.973831 -2.800660 2 1 0 1 -0.257057 0.037385 0.037385 -0.331826 2 0 2 0 -40.455930 -2199.705996 -2199.705996 4358.956061 2 0 1 1 4.153559 -0.851607 -0.851607 5.856772 2 0 0 2 -68.597891 -34.603675 -34.603675 0.609458 NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 530 Alpha orbitals : 265 Beta orbitals : 265 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 265 Use of symmetry is : off Symmetry adaption is : off 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 26144175 doubles Available MA space size is 26196260 doubles Length of a trial vector is 11076 Algorithm : Incore multiple tensor contraction Max subspace size reduced from 5000 to 466 Estimated peak GA usage is 23846324 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 -0.202 -0.072 3.537 2 1 51 53 a -0.218 -0.072 3.978 3 1 50 53 a -0.251 -0.072 4.865 4 1 49 53 a -0.253 -0.072 4.924 5 1 48 53 a -0.259 -0.072 5.082 -------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 5 0 0.29E+00 0.10+100 647.9 2 15 0 0.12E+00 0.28E-01 956.4 3 25 0 0.39E-01 0.42E-02 1000.2 4 35 0 0.15E-01 0.11E-02 1059.9 5 45 0 0.42E-02 0.10E-03 1024.7 6 54 1 0.14E-02 0.95E-05 1018.7 7 62 1 0.49E-03 0.12E-05 912.7 8 69 4 0.25E-03 0.14E-06 821.7 9 71 5 0.97E-04 0.32E-07 368.0 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state a -628.162182082125 a.u. ---------------------------------------------------------------------------- Root 1 singlet a 0.096243467 a.u. 2.6189 eV ---------------------------------------------------------------------------- Transition Moments X 0.00066 Y -0.00921 Z 0.00249 Transition Moments XX 0.00206 XY 0.00789 XZ 0.52391 Transition Moments YY -0.02673 YZ 0.01492 ZZ -0.00008 Dipole Oscillator Strength 0.0000058686 Electric Quadrupole 0.0000000013 Magnetic Dipole 0.0000006639 Total Oscillator Strength 0.0000065338 Occ. 51 a --- Virt. 53 a -0.99589 X Occ. 51 a --- Virt. 53 a 0.05252 Y Occ. 51 a --- Virt. 57 a -0.05504 X Occ. 51 a --- Virt. 58 a -0.08905 X ---------------------------------------------------------------------------- Root 2 singlet a 0.124688465 a.u. 3.3929 eV ---------------------------------------------------------------------------- Transition Moments X -0.11253 Y 3.23041 Z -0.00332 Transition Moments XX -0.30784 XY -0.67503 XZ 0.00773 Transition Moments YY 2.82941 YZ -0.05821 ZZ -0.04755 Dipole Oscillator Strength 0.8685141379 Electric Quadrupole 0.0000000360 Magnetic Dipole 0.0000000122 Total Oscillator Strength 0.8685141862 Occ. 48 a --- Virt. 54 a 0.05614 X Occ. 52 a --- Virt. 53 a -0.99833 X Occ. 52 a --- Virt. 53 a 0.11498 Y ---------------------------------------------------------------------------- Root 3 singlet a 0.154230921 a.u. 4.1968 eV ---------------------------------------------------------------------------- Transition Moments X 0.25926 Y 0.06016 Z -0.00145 Transition Moments XX -0.17019 XY -1.80044 XZ -0.00098 Transition Moments YY -0.25618 YZ -0.00612 ZZ 0.02780 Dipole Oscillator Strength 0.0072834566 Electric Quadrupole 0.0000000637 Magnetic Dipole 0.0000003534 Total Oscillator Strength 0.0072838737 Occ. 49 a --- Virt. 53 a -0.46003 X Occ. 49 a --- Virt. 55 a 0.12580 X Occ. 50 a --- Virt. 53 a 0.82395 X Occ. 50 a --- Virt. 55 a 0.10017 X Occ. 52 a --- Virt. 55 a 0.28148 X ---------------------------------------------------------------------------- Root 4 singlet a 0.157303679 a.u. 4.2805 eV ---------------------------------------------------------------------------- Transition Moments X -0.01508 Y 0.06988 Z 0.00090 Transition Moments XX 0.20428 XY -0.36351 XZ -0.00614 Transition Moments YY -0.72299 YZ 0.00601 ZZ -0.02066 Dipole Oscillator Strength 0.0005360926 Electric Quadrupole 0.0000000076 Magnetic Dipole 0.0000003566 Total Oscillator Strength 0.0005364568 Occ. 48 a --- Virt. 53 a 0.82678 X Occ. 48 a --- Virt. 56 a -0.08080 X Occ. 49 a --- Virt. 53 a -0.14981 X Occ. 50 a --- Virt. 53 a -0.10313 X Occ. 52 a --- Virt. 54 a 0.51963 X ---------------------------------------------------------------------------- Root 5 singlet a 0.166381328 a.u. 4.5275 eV ---------------------------------------------------------------------------- Transition Moments X 0.03127 Y 0.70964 Z 0.00949 Transition Moments XX 0.18553 XY 1.15467 XZ -0.00387 Transition Moments YY -9.60541 YZ 0.10360 ZZ -0.04633 Dipole Oscillator Strength 0.0559763556 Electric Quadrupole 0.0000007986 Magnetic Dipole 0.0000001559 Total Oscillator Strength 0.0559773101 Occ. 48 a --- Virt. 53 a -0.17130 X Occ. 48 a --- Virt. 54 a -0.06866 X Occ. 49 a --- Virt. 53 a -0.79495 X Occ. 50 a --- Virt. 53 a -0.47731 X Occ. 50 a --- Virt. 55 a 0.08690 X Occ. 52 a --- Virt. 55 a 0.07956 X Occ. 52 a --- Virt. 56 a 0.28159 X Target root = 1 Target symmetry = none Ground state energy = -628.162182082125 Excitation energy = 0.096243467153 Excited state energy = -628.065938614972 stored tddft:energy -628.06593861497208 Task times cpu: 4550.5s wall: 9016.4s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1007 1007 1.73e+07 2.72e+06 1.43e+07 385 0 4709 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 2.85e+10 2.17e+09 4.09e+10 5.62e+05 0.00e+00 3.77e+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: 167456864 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 20 53 current total bytes 0 0 maximum total bytes 19116464 22527384 maximum total K-bytes 19117 22528 maximum total M-bytes 20 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: 4550.6s wall: 9017.7s