diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index b84410bd66..cb21a87c4d 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -730,7 +730,7 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP let "myexit+=$?" -./runtests.mpi.unix procs $np 2COWat_VEMExc_CISHF +./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF let "myexit+=$?" ./runtests.mpi.unix procs $np p2ta-vem let "myexit+=$?" diff --git a/QA/tests/p2ta-vem/p2ta-vem.out b/QA/tests/p2ta-vem/p2ta-vem.out index 447f7e7211..0d4d2cc8f0 100644 --- a/QA/tests/p2ta-vem/p2ta-vem.out +++ b/QA/tests/p2ta-vem/p2ta-vem.out @@ -1,6 +1,6 @@ - argument 1 = ./input.nw -All connections between all procs tested: SUCCESS - + argument 1 = p2ta-vem.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -18,14 +18,11 @@ All connections between all procs tested: SUCCESS # (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) # (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) # -echo 'p2ta_VEMExc_StressTest: Porphyrin in DMSO' +echo +title "p2ta_VEMExc_StressTest: Porphyrin in DMSO" start p2ta-vem -scratch_dir /scratch -permanent_dir ./perm - -memory stack 1200 mb heap 100 mb global 1500 mb noverify geometry units angstrom symmetry d2h @@ -153,26 +150,26 @@ task tddft gradient - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.2 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -188,66 +185,71 @@ task tddft gradient Job information --------------- - hostname = g528 - program = /dtemp/niri/exec/nwchem-6.5-dev/debug/nwchem - date = Thu Sep 4 15:47:38 2014 - - compiled = Thu_Sep_04_15:44:47_2014 - source = /home/niri/nwchem/cascade/nwchem-6.5-dev - nwchem branch = Development - nwchem revision = 25945 - ga revision = 10501 - input = ./input.nw + hostname = s3.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Thu Jul 25 17:19:19 2024 + + compiled = Sun_Jul_14_02:26:45_2024 + source = /nwchem + nwchem branch = 7.2.2 + nwchem revision = v7.2.0-beta1-575-ga70d8a8008 + ga revision = 5.8.0 + use scalapack = T + input = p2ta-vem.nw prefix = p2ta-vem. - data base = ./perm/p2ta-vem.db + data base = ./p2ta-vem.db status = startup - nproc = 560 - time left = 14373s + nproc = 70 + time left = -1s Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 157286399 doubles = 1200.0 Mbytes - global = 196608000 doubles = 1500.0 Mbytes (distinct from heap & stack) - total = 367001593 doubles = 2800.0 Mbytes - verify = no + heap = 142647331 doubles = 1088.3 Mbytes + stack = 142647331 doubles = 1088.3 Mbytes + global = 81512760 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366807422 doubles = 2798.5 Mbytes + verify = yes hardfail = no Directory information --------------------- - - 0 permanent = ./perm - 0 scratch = /scratch - - - - + + 0 permanent = . + 0 scratch = /big_scratch + + + + NWChem Input Module ------------------- - - + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + ----------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 -12.77626055 -1.35417648 0.00000000 @@ -334,14 +336,14 @@ task tddft gradient 82 C 6.0000 11.92733377 0.67419001 0.00000000 83 H 1.0000 12.77626055 -1.35417648 0.00000000 84 H 1.0000 12.77626055 1.35417648 0.00000000 - + Atomic Mass ----------- - + H 1.007825 C 12.000000 N 14.003070 - + Effective nuclear repulsion energy (a.u.) 6581.2798999573 @@ -350,27 +352,27 @@ task tddft gradient X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 23 - + Symmetry unique atoms - + 1 3 5 7 9 11 12 14 16 18 20 22 24 26 28 29 31 33 35 37 39 41 42 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.08768 @@ -636,14 +638,14 @@ task tddft gradient 261 Torsion 2 4 8 11 180.00000 262 Torsion 3 4 8 10 180.00000 263 Torsion 3 4 8 11 0.00000 - 264 Torsion 3 7 9 5 0.00000 + 264 Torsion 3 7 9 5 -0.00000 265 Torsion 3 7 9 14 180.00000 266 Torsion 3 7 11 8 0.00000 267 Torsion 4 3 7 9 180.00000 268 Torsion 4 3 7 11 0.00000 269 Torsion 4 8 10 6 0.00000 270 Torsion 4 8 10 15 180.00000 - 271 Torsion 4 8 11 7 0.00000 + 271 Torsion 4 8 11 7 -0.00000 272 Torsion 5 9 7 11 180.00000 273 Torsion 5 9 14 16 0.00000 274 Torsion 5 9 14 20 180.00000 @@ -657,13 +659,13 @@ task tddft gradient 282 Torsion 8 10 15 17 180.00000 283 Torsion 8 10 15 21 0.00000 284 Torsion 8 11 7 9 180.00000 - 285 Torsion 9 14 16 12 0.00000 + 285 Torsion 9 14 16 12 -0.00000 286 Torsion 9 14 16 22 180.00000 287 Torsion 9 14 20 18 0.00000 288 Torsion 9 14 20 24 180.00000 289 Torsion 10 15 17 13 0.00000 290 Torsion 10 15 17 23 180.00000 - 291 Torsion 10 15 21 19 0.00000 + 291 Torsion 10 15 21 19 -0.00000 292 Torsion 10 15 21 25 180.00000 293 Torsion 11 7 9 14 0.00000 294 Torsion 11 8 10 15 0.00000 @@ -675,7 +677,7 @@ task tddft gradient 300 Torsion 13 17 23 27 0.00000 301 Torsion 14 16 22 24 0.00000 302 Torsion 14 16 22 26 180.00000 - 303 Torsion 14 20 24 22 0.00000 + 303 Torsion 14 20 24 22 -0.00000 304 Torsion 14 20 24 29 180.00000 305 Torsion 15 17 23 25 0.00000 306 Torsion 15 17 23 27 180.00000 @@ -687,7 +689,7 @@ task tddft gradient 312 Torsion 16 22 24 29 180.00000 313 Torsion 17 15 21 19 180.00000 314 Torsion 17 15 21 25 0.00000 - 315 Torsion 17 23 25 21 0.00000 + 315 Torsion 17 23 25 21 -0.00000 316 Torsion 17 23 25 30 180.00000 317 Torsion 18 20 24 22 180.00000 318 Torsion 18 20 24 29 0.00000 @@ -707,7 +709,7 @@ task tddft gradient 332 Torsion 23 25 30 34 0.00000 333 Torsion 24 29 31 28 0.00000 334 Torsion 24 29 31 35 180.00000 - 335 Torsion 25 30 32 28 0.00000 + 335 Torsion 25 30 32 28 -0.00000 336 Torsion 25 30 32 36 180.00000 337 Torsion 26 22 24 29 0.00000 338 Torsion 27 23 25 30 0.00000 @@ -780,14 +782,14 @@ task tddft gradient 405 Torsion 48 50 54 57 180.00000 406 Torsion 49 50 54 56 180.00000 407 Torsion 49 50 54 57 0.00000 - 408 Torsion 49 53 55 51 0.00000 + 408 Torsion 49 53 55 51 -0.00000 409 Torsion 49 53 55 60 180.00000 410 Torsion 49 53 57 54 0.00000 411 Torsion 50 49 53 55 180.00000 412 Torsion 50 49 53 57 0.00000 413 Torsion 50 54 56 52 0.00000 414 Torsion 50 54 56 61 180.00000 - 415 Torsion 50 54 57 53 0.00000 + 415 Torsion 50 54 57 53 -0.00000 416 Torsion 51 55 53 57 180.00000 417 Torsion 51 55 60 62 0.00000 418 Torsion 51 55 60 64 180.00000 @@ -801,7 +803,7 @@ task tddft gradient 426 Torsion 54 56 61 63 180.00000 427 Torsion 54 56 61 65 0.00000 428 Torsion 54 57 53 55 180.00000 - 429 Torsion 55 60 62 58 0.00000 + 429 Torsion 55 60 62 58 -0.00000 430 Torsion 55 60 62 68 180.00000 431 Torsion 55 60 64 66 0.00000 432 Torsion 55 60 64 70 180.00000 @@ -819,7 +821,7 @@ task tddft gradient 444 Torsion 59 63 69 73 0.00000 445 Torsion 60 62 68 70 0.00000 446 Torsion 60 62 68 72 180.00000 - 447 Torsion 60 64 70 68 0.00000 + 447 Torsion 60 64 70 68 -0.00000 448 Torsion 60 64 70 75 180.00000 449 Torsion 61 63 69 71 0.00000 450 Torsion 61 63 69 73 180.00000 @@ -831,7 +833,7 @@ task tddft gradient 456 Torsion 62 68 70 75 180.00000 457 Torsion 63 61 65 67 180.00000 458 Torsion 63 61 65 71 0.00000 - 459 Torsion 63 69 71 65 0.00000 + 459 Torsion 63 69 71 65 -0.00000 460 Torsion 63 69 71 76 180.00000 461 Torsion 64 60 62 68 0.00000 462 Torsion 64 70 68 72 180.00000 @@ -851,7 +853,7 @@ task tddft gradient 476 Torsion 69 71 76 80 0.00000 477 Torsion 70 75 77 74 0.00000 478 Torsion 70 75 77 81 180.00000 - 479 Torsion 71 76 78 74 0.00000 + 479 Torsion 71 76 78 74 -0.00000 480 Torsion 71 76 78 82 180.00000 481 Torsion 72 68 70 75 0.00000 482 Torsion 73 69 71 76 0.00000 @@ -875,8 +877,8 @@ task tddft gradient 500 Torsion 79 75 77 81 0.00000 501 Torsion 80 76 78 82 0.00000 502 Torsion 83 81 82 84 0.00000 - - + + XYZ format geometry ------------------- 84 @@ -965,7 +967,7 @@ task tddft gradient C 11.92733377 0.67419001 0.00000000 H 12.77626055 -1.35417648 0.00000000 H 12.77626055 1.35417648 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1243,8 +1245,7 @@ task tddft gradient library name resolved from: environment - library file name is: < - /home/scicons/cascade/apps/nwchem-6.3/src/basis/libraries/> + library file name is: @@ -1256,11 +1257,14 @@ task tddft gradient tddft_input: filename not found; default name will be used - + NWChem DFT Module ----------------- - - + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -1270,9 +1274,9 @@ task tddft gradient 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -1283,21 +1287,21 @@ task tddft gradient 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -1308,21 +1312,21 @@ task tddft gradient 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 - + 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 - + 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 - + 4 S 2.12031300E-01 1.000000 - + 5 P 2.12031300E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -1347,7 +1351,7 @@ task tddft gradient Symmetry analysis of basis -------------------------- - + ag 165 au 55 b1g 151 @@ -1356,8 +1360,10 @@ task tddft gradient b2u 157 b3g 57 b3u 159 - - + + in cosmo_initialize ... + calling solv_data for solv:dmso + solvent parameters solvname_short: dmso solvname_long: dimethylsulfoxide @@ -1375,103 +1381,10 @@ task tddft gradient --------------- -cosmo- solvent --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 46.83 - charge screening approach = 2 screen = (eps-1)/(eps ) = 0.97864 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -1652,15 +1565,110 @@ task tddft gradient number of -cosmo- surface points = 3464 molecular surface = 715.772 angstrom**2 molecular volume = 412.758 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 ...... end of -cosmo- initialization ...... + nat: 84 + ixmem: 360248 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = -0.683 SMD-CDS SASA (angstrom**2) = 768.830 int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1676,23 +1684,23 @@ task tddft gradient This is a Direct SCF calculation. AO basis - number of functions: 864 number of shells: 400 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -1706,13 +1714,13 @@ task tddft gradient Grid pruning is: on Number of quadrature shells: 4012 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 + 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. @@ -1721,21 +1729,21 @@ task tddft gradient dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2396.85059579 - + Non-variational initial energy ------------------------------ @@ -1744,22 +1752,22 @@ task tddft gradient 2-e energy = 7333.097238 HOMO = -0.183614 LUMO = -0.122802 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 b3u 2 ag 3 b1g 4 b2u 5 b3u 6 ag 7 b1g 8 b2u 9 ag 10 b3u 11 ag 12 b3u 13 b3u 14 ag 15 b2u @@ -1801,194 +1809,197 @@ task tddft gradient 191 b2g 192 au 193 b3g 194 b1u 195 b2g 196 b1u 197 au 198 b3g 199 b2g 200 au 201 b3g 202 b1u 203 au - - Time after variat. SCF: 8.8 - Time prior to 1st pass: 8.8 - Grid_pts file = /scratch/p2ta-vem.gridpts.000 + WARNING: movecs_in_org=atomic not equal to movecs_in=./p2ta-vem.movecs + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + + Grid_pts file = /big_scratch/p2ta-vem.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 162272 + Max. records in memory = 10 Max. recs in file = 14475008 - !! scf_movecs_sym_adapt: 582 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 553 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 133 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 87 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13047602 - Stack Space remaining (MW): 157.27 157274388 + Heap Space remaining (MW): 85.61 85613251 + Stack Space remaining (MW): 142.64 142635324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -2418.4841747716 -9.00D+03 4.34D-03 7.10D+00 14.2 + d= 0,ls=0.0,diis 1 -2418.4841747582 -9.00D+03 4.34D-03 7.10D+00 19.1 - !! scf_movecs_sym_adapt: 571 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 552 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 146 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -2419.0490222128 -5.65D-01 1.84D-03 2.13D+00 19.8 + d= 0,ls=0.0,diis 2 -2419.0490211913 -5.65D-01 1.84D-03 2.13D+00 35.8 - !! scf_movecs_sym_adapt: 570 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 554 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 160 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 75 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -2419.2058129032 -1.57D-01 7.32D-04 7.06D-01 25.2 + d= 0,ls=0.0,diis 3 -2419.2058126036 -1.57D-01 7.32D-04 7.06D-01 52.4 - !! scf_movecs_sym_adapt: 575 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 555 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 143 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 72 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -2419.2812652261 -7.55D-02 1.81D-04 2.35D-02 30.9 + d= 0,ls=0.0,diis 4 -2419.2812658435 -7.55D-02 1.81D-04 2.35D-02 68.9 - !! scf_movecs_sym_adapt: 571 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 551 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 146 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 77 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -2419.2840564078 -2.79D-03 7.54D-05 2.88D-03 36.3 + d= 0,ls=0.0,diis 5 -2419.2840564528 -2.79D-03 7.53D-05 2.88D-03 85.5 - !! scf_movecs_sym_adapt: 535 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 488 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 96 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated Resetting Diis - d= 0,ls=0.0,diis 6 -2419.2842927921 -2.36D-04 1.17D-04 7.20D-04 42.7 + d= 0,ls=0.0,diis 6 -2419.2842926900 -2.36D-04 1.18D-04 7.21D-04 107.2 - !! scf_movecs_sym_adapt: 63 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -2419.2843943700 -1.02D-04 7.88D-05 8.35D-05 49.1 + d= 0,ls=0.0,diis 7 -2419.2843943537 -1.02D-04 7.92D-05 8.37D-05 128.7 - !! scf_movecs_sym_adapt: 59 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 8 -2419.2844055147 -1.11D-05 8.72D-06 5.11D-05 55.6 + d= 0,ls=0.0,diis 8 -2419.2844055327 -1.12D-05 8.71D-06 5.09D-05 150.2 - !! scf_movecs_sym_adapt: 59 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 64 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 9 -2419.2844122905 -6.78D-06 5.13D-06 1.05D-05 61.9 + d= 0,ls=0.0,diis 9 -2419.2844122859 -6.75D-06 5.13D-06 1.05D-05 171.8 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - d= 0,ls=0.0,diis 10 -2419.2844149283 -2.64D-06 2.62D-06 1.17D-06 68.4 + d= 0,ls=0.0,diis 10 -2419.2844149270 -2.64D-06 2.62D-06 1.17D-06 193.4 - !! scf_movecs_sym_adapt: 62 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 11 -2419.2844157206 -7.92D-07 2.73D-06 6.12D-07 74.9 + d= 0,ls=0.0,diis 11 -2419.2844157194 -7.92D-07 2.73D-06 6.12D-07 215.0 - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13033714 - Stack Space remaining (MW): 157.27 157274388 + Heap Space remaining (MW): 85.60 85599363 + Stack Space remaining (MW): 142.64 142635324 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -2419.3195572925 -3.51D-02 4.80D-04 1.70D-02 156.7 + d= 0,ls=0.0,diis 1 -2419.3190921578 -3.47D-02 4.66D-04 1.63D-02 238.5 - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -2419.3243783198 -4.82D-03 1.18D-04 4.47D-03 238.6 + d= 0,ls=0.0,diis 2 -2419.3237323542 -4.64D-03 1.16D-04 4.34D-03 262.0 - !! scf_movecs_sym_adapt: 62 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -2419.3249183769 -5.40D-04 5.65D-05 1.35D-03 320.5 + d= 0,ls=0.0,diis 3 -2419.3242518525 -5.19D-04 5.53D-05 1.31D-03 285.6 - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -2419.3251211654 -2.03D-04 2.07D-05 1.31D-04 402.3 + d= 0,ls=0.0,diis 4 -2419.3244483416 -1.96D-04 2.04D-05 1.25D-04 309.1 !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -2419.3251434886 -2.23D-05 7.10D-06 1.27D-05 484.2 + d= 0,ls=0.0,diis 5 -2419.3244697467 -2.14D-05 7.03D-06 1.22D-05 332.7 - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -2419.3251475412 -4.05D-06 4.14D-06 2.14D-06 566.4 + d= 0,ls=0.0,diis 6 -2419.3244736684 -3.92D-06 4.14D-06 2.05D-06 356.3 - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -2419.3251491516 -1.61D-06 3.27D-06 9.62D-07 648.2 + d= 0,ls=0.0,diis 7 -2419.3244751484 -1.48D-06 3.20D-06 9.08D-07 379.8 !! scf_movecs_sym_adapt: 64 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -2419.3244760896 -9.41D-07 3.06D-06 3.06D-07 403.4 - d= 0,ls=0.0,diis 8 -2419.3251501004 -9.49D-07 3.08D-06 3.22D-07 730.4 + Total DFT energy = -2419.324476089603 + One electron energy = -16395.936158790606 + Coulomb energy = 7726.611258584620 + Exchange-Corr. energy = -336.434280081615 + Nuclear repulsion energy = 6581.279899957251 - Total DFT energy = -2419.325150100372 - One electron energy = -16395.989826997749 - Coulomb energy = 7726.646091168685 - Exchange-Corr. energy = -336.435128685232 - Nuclear repulsion energy = 6581.279899957257 + COSMO energy = 5.154804240747 - Numeric. integr. density = 386.000131747714 + Numeric. integr. density = 386.000131787192 - Total iterative time = 721.8s + Total iterative time = 400.7s COSMO-SMD solvation results @@ -1996,18 +2007,18 @@ task tddft gradient Reference for the SMD model: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - internal energy in gas = -2419.2844157206 - internal energy in solvent = -2419.2771141196 - delta internal energy = 0.0073016010 ( 4.58 kcal/mol) - total free energy in solvent = -2419.3240621124 - polarization energy contribution = -0.0469479928 ( -29.46 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -2419.3251501004 - G(SMD-CDS) energy contribution = -0.0010879880 ( -0.68 kcal/mol) - 1 M fixed-concentration free energy of solvation = -0.0407343798 ( -25.56 kcal/mol) - + internal energy in gas = -2419.284415719394 + internal energy in solvent = -2419.277396708213 + delta internal energy = 0.007019011181 ( 4.40 kcal/mol) + total free energy in solvent = -2419.323388101623 + polarization energy contribution = -0.045991393410 ( -28.86 kcal/mol) + total free energy in solvent including G(SMD-CDS) = -2419.324476089603 + G(SMD-CDS) energy contribution = -0.001087987980 ( -0.68 kcal/mol) + 1 M fixed-concentration free energy of solvation = -0.040060370209 ( -25.14 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 45.0 45.0 @@ -2018,6357 +2029,19214 @@ task tddft gradient b2u 38.0 38.0 b3g 7.0 7.0 b3u 43.0 43.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 58 Occ=2.000000D+00 E=-1.007840D+01 Symmetry=b2u - MO Center= 5.9D-15, 4.7D-17, 6.4D-34, r^2= 1.4D+02 + + Vector 1 Occ=2.000000D+00 E=-1.423210D+01 Symmetry=b1g + MO Center= 2.7D-15, 2.3D-16, 6.4D-33, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.110130D+00 Symmetry=ag - MO Center= -7.8D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01 + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025880 20 N s 190 0.025880 21 N s + 672 0.025880 64 N s 686 -0.025880 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423210D+01 Symmetry=b2u + MO Center= -2.7D-15, 4.3D-16, 3.2D-33, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.134276 37 N s 380 0.134276 38 N s - 482 0.134276 47 N s 496 0.134276 48 N s - 362 0.128707 37 N s 376 0.128707 38 N s - 478 0.128707 47 N s 492 0.128707 48 N s - - Vector 60 Occ=2.000000D+00 E=-1.106543D+00 Symmetry=b3u - MO Center= -6.7D-16, -6.2D-17, -2.1D-30, r^2= 1.8D+01 + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025877 20 N s 190 0.025877 21 N s + 672 -0.025877 64 N s 686 0.025877 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423208D+01 Symmetry=b3u + MO Center= -4.4D-16, 7.0D-16, 3.0D-33, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.137589 37 N s 380 0.137589 38 N s - 482 -0.137589 47 N s 496 -0.137589 48 N s - - Vector 61 Occ=2.000000D+00 E=-1.097939D+00 Symmetry=ag - MO Center= -3.1D-15, -4.0D-17, -6.8D-30, r^2= 6.4D+01 + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026056 20 N s 190 -0.026056 21 N s + 672 0.026056 64 N s 686 0.026056 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423208D+01 Symmetry=ag + MO Center= -4.4D-15, 2.7D-16, 8.6D-33, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.180511 20 N s 190 0.180511 21 N s - 672 0.180511 64 N s 686 0.180511 65 N s - 172 0.155725 20 N s 186 0.155725 21 N s - 668 0.155725 64 N s 682 0.155725 65 N s - - Vector 62 Occ=2.000000D+00 E=-1.097405D+00 Symmetry=b3u - MO Center= 1.8D-15, -2.4D-17, -1.7D-29, r^2= 6.1D+01 + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026045 20 N s 190 -0.026045 21 N s + 672 -0.026045 64 N s 686 -0.026045 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421797D+01 Symmetry=b1g + MO Center= 1.2D-16, 7.5D-17, 5.1D-35, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.175593 20 N s 190 0.175593 21 N s - 672 -0.175593 64 N s 686 -0.175593 65 N s - 172 0.151256 20 N s 186 0.151256 21 N s - 668 -0.151256 64 N s 682 -0.151256 65 N s - - Vector 63 Occ=2.000000D+00 E=-1.096681D+00 Symmetry=b2u - MO Center= -2.7D-15, -1.8D-16, -5.0D-30, r^2= 6.7D+01 + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039243 37 N s 380 0.039243 38 N s + 482 0.039243 47 N s 496 -0.039243 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421797D+01 Symmetry=b2u + MO Center= 2.1D-16, 1.6D-16, -6.3D-34, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188933 20 N s 190 -0.188933 21 N s - 672 0.188933 64 N s 686 -0.188933 65 N s - 172 0.161719 20 N s 186 -0.161719 21 N s - 668 0.161719 64 N s 682 -0.161719 65 N s - - Vector 64 Occ=2.000000D+00 E=-1.096681D+00 Symmetry=b1g - MO Center= 4.4D-16, 5.3D-16, -5.8D-30, r^2= 6.7D+01 + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038541 37 N s 380 0.038541 38 N s + 482 -0.038541 47 N s 496 0.038541 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421788D+01 Symmetry=b3u + MO Center= -3.2D-17, 4.3D-16, 7.5D-35, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188949 20 N s 190 -0.188949 21 N s - 672 -0.188949 64 N s 686 0.188949 65 N s - 172 0.161718 20 N s 186 -0.161718 21 N s - 668 -0.161718 64 N s 682 0.161718 65 N s - - Vector 65 Occ=2.000000D+00 E=-1.058642D+00 Symmetry=ag - MO Center= -1.3D-15, 4.0D-17, -1.1D-28, r^2= 2.6D+01 + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025613 37 N s 380 -0.025613 38 N s + 482 0.025613 47 N s 496 0.025613 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421787D+01 Symmetry=ag + MO Center= -5.6D-16, -1.4D-16, 4.6D-36, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.201652 28 N s 598 0.201652 57 N s - 260 0.185440 28 N s 594 0.185440 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.054715D+00 Symmetry=b3u - MO Center= -1.3D-08, 1.5D-12, 1.2D-12, r^2= 3.4D+01 + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419534D+01 Symmetry=ag + MO Center= -3.6D-15, 1.3D-19, 9.3D-33, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.189638 28 N s 598 -0.189638 57 N s - 260 0.176996 28 N s 594 -0.176996 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.051145D+00 Symmetry=ag - MO Center= 1.3D-08, -6.1D-17, 1.2D-22, r^2= 1.1D+02 + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039546 28 N s 598 -0.039546 57 N s + 260 0.027327 28 N s 594 0.027327 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419534D+01 Symmetry=b3u + MO Center= -2.2D-15, 5.5D-20, -6.2D-33, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.199562 11 N s 764 0.199562 74 N s - 94 0.192750 11 N s 760 0.192750 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.050882D+00 Symmetry=b3u - MO Center= 1.8D-15, 1.4D-17, 7.1D-29, r^2= 9.7D+01 + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039535 28 N s 598 0.039535 57 N s + 260 0.027327 28 N s 594 -0.027327 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417128D+01 Symmetry=ag + MO Center= -1.8D-15, 1.3D-19, -4.1D-35, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.189142 11 N s 764 -0.189142 74 N s - 94 0.182430 11 N s 760 -0.182430 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.033014D+00 Symmetry=b2u - MO Center= -9.1D-09, 3.6D-12, 2.6D-14, r^2= 8.2D+00 + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038304 11 N s 764 -0.038304 74 N s + 94 0.027256 11 N s 760 0.027256 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417128D+01 Symmetry=b3u + MO Center= 6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.202372 37 N s 380 -0.202372 38 N s - 482 0.202372 47 N s 496 -0.202372 48 N s - 362 0.184054 37 N s 376 -0.184054 38 N s - 478 0.184054 47 N s 492 -0.184054 48 N s - - Vector 70 Occ=2.000000D+00 E=-1.029372D+00 Symmetry=b1g - MO Center= 9.1D-09, 1.7D-11, 3.1D-23, r^2= 8.5D+00 + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038305 11 N s 764 0.038305 74 N s + 94 0.027256 11 N s 760 -0.027256 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014120D+01 Symmetry=ag + MO Center= 2.2D-16, 1.1D-16, 2.9D-33, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.215460 37 N s 380 -0.215460 38 N s - 482 -0.215460 47 N s 496 0.215460 48 N s - 362 0.187588 37 N s 376 -0.187588 38 N s - 478 -0.187588 47 N s 492 0.187588 48 N s - - Vector 71 Occ=2.000000D+00 E=-9.632368D-01 Symmetry=ag - MO Center= -8.5D-10, 1.1D-11, 4.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160043 42 C s 434 0.160043 43 C s - - Vector 72 Occ=2.000000D+00 E=-9.340801D-01 Symmetry=b2u - MO Center= -6.5D-09, 6.6D-10, 3.6D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103252 29 C s 288 -0.103252 30 C s - 566 0.103252 55 C s 580 -0.103252 56 C s - - Vector 73 Occ=2.000000D+00 E=-9.334496D-01 Symmetry=b1g - MO Center= 7.0D-09, 7.1D-10, 3.3D-14, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.102002 29 C s 288 -0.102002 30 C s - 566 -0.102002 55 C s 580 0.102002 56 C s - 66 -0.092415 9 C s 80 0.092415 10 C s - 774 0.092415 75 C s 788 -0.092415 76 C s - - Vector 74 Occ=2.000000D+00 E=-9.103468D-01 Symmetry=b3u - MO Center= 1.4D-11, -6.8D-10, -5.4D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107215 24 C s 242 -0.107215 25 C s - 612 0.107215 60 C s 626 0.107215 61 C s - 112 0.106642 14 C s 126 0.106642 15 C s - 728 -0.106642 70 C s 742 -0.106642 71 C s - - Vector 75 Occ=2.000000D+00 E=-9.101885D-01 Symmetry=ag - MO Center= 2.8D-12, -6.3D-10, 1.9D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107924 24 C s 242 -0.107924 25 C s - 612 -0.107924 60 C s 626 -0.107924 61 C s - 112 0.105733 14 C s 126 0.105733 15 C s - 728 0.105733 70 C s 742 0.105733 71 C s - - Vector 76 Occ=2.000000D+00 E=-9.049537D-01 Symmetry=b2u - MO Center= 6.8D-12, 5.7D-12, 1.6D-26, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099517 9 C s 80 -0.099517 10 C s - 774 0.099517 75 C s 788 -0.099517 76 C s - 302 0.089912 31 C s 316 -0.089912 32 C s - 538 0.089912 53 C s 552 -0.089912 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.030856D-01 Symmetry=b1g - MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088946 9 C s 80 -0.088946 10 C s - 774 -0.088946 75 C s 788 0.088946 76 C s - 302 0.085870 31 C s 316 -0.085870 32 C s - 538 -0.085870 53 C s 552 0.085870 54 C s - 38 0.084251 7 C s 52 -0.084251 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.022013D-01 Symmetry=b3u - MO Center= 1.1D-10, 5.8D-09, -1.9D-22, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130583 20 N s 190 0.130583 21 N s - 672 -0.130583 64 N s 686 -0.130583 65 N s - 140 -0.117885 16 C s 154 -0.117885 17 C s - 200 -0.117680 22 C s 214 -0.117680 23 C s - 640 0.117680 62 C s 654 0.117680 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.017529D-01 Symmetry=ag - MO Center= -3.8D-12, -2.6D-12, -1.8D-24, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133323 20 N s 190 0.133323 21 N s - 672 0.133323 64 N s 686 0.133323 65 N s - 140 -0.120769 16 C s 154 -0.120769 17 C s - 700 -0.120769 68 C s 714 -0.120769 69 C s - - Vector 80 Occ=2.000000D+00 E=-8.994915D-01 Symmetry=b2u - MO Center= -2.8D-09, -1.3D-12, 4.2D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014120D+01 Symmetry=b3u + MO Center= 4.4D-16, -8.3D-17, 3.6D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.141221 20 N s 190 -0.141221 21 N s - 672 0.141221 64 N s 686 -0.141221 65 N s - - Vector 81 Occ=2.000000D+00 E=-8.989438D-01 Symmetry=b1g - MO Center= 2.7D-09, -1.4D-12, -1.1D-22, r^2= 7.3D+01 + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014108D+01 Symmetry=b2u + MO Center= -8.9D-16, 1.4D-16, 1.2D-33, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.139521 20 N s 190 -0.139521 21 N s - 672 -0.139521 64 N s 686 0.139521 65 N s - - Vector 82 Occ=2.000000D+00 E=-8.823571D-01 Symmetry=b3u - MO Center= -1.4D-09, -1.1D-10, 4.7D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143983 39 C s 404 0.143983 40 C s - 450 -0.143983 45 C s 464 -0.143983 46 C s - 264 0.136295 28 N s 598 -0.136295 57 N s - 334 -0.134410 35 C s 348 -0.134410 36 C s - 506 0.134410 49 C s 520 0.134410 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.713548D-01 Symmetry=b2u - MO Center= 1.3D-10, -3.2D-12, -2.9D-24, r^2= 1.8D+01 + 333 0.497445 35 C s 347 -0.497445 36 C s + 505 0.497445 49 C s 519 -0.497445 50 C s + 338 -0.028053 35 C s 352 0.028053 36 C s + 510 -0.028053 49 C s 524 0.028053 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014107D+01 Symmetry=b1g + MO Center= -1.6D-15, -1.9D-16, -3.7D-33, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 420 0.204172 42 C s 434 -0.204172 43 C s - 424 0.171589 42 C s 438 -0.171589 43 C s - - Vector 84 Occ=2.000000D+00 E=-8.657177D-01 Symmetry=ag - MO Center= -2.9D-11, -2.5D-11, -2.1D-23, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178381 3 C s 20 0.178381 4 C s - 834 0.178381 81 C s 848 0.178381 82 C s - 98 -0.176300 11 N s 764 -0.176300 74 N s - 94 -0.158103 11 N s 760 -0.158103 74 N s - - Vector 85 Occ=2.000000D+00 E=-8.656945D-01 Symmetry=b3u - MO Center= -2.7D-13, -2.6D-11, 1.5D-24, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178274 3 C s 20 0.178274 4 C s - 834 -0.178274 81 C s 848 -0.178274 82 C s - 98 -0.176607 11 N s 764 0.176607 74 N s - 94 -0.158329 11 N s 760 0.158329 74 N s - - Vector 86 Occ=2.000000D+00 E=-8.553973D-01 Symmetry=ag - MO Center= 7.0D-08, -1.3D-10, 1.7D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121429 9 C s 80 0.121429 10 C s - 774 0.121429 75 C s 788 0.121429 76 C s - 274 0.120720 29 C s 288 0.120720 30 C s - 566 0.120720 55 C s 580 0.120720 56 C s - - Vector 87 Occ=2.000000D+00 E=-8.551213D-01 Symmetry=b3u - MO Center= -7.0D-08, -3.3D-10, 3.4D-23, r^2= 7.1D+01 + 333 0.497460 35 C s 347 -0.497460 36 C s + 505 -0.497460 49 C s 519 0.497460 50 C s + 338 -0.028347 35 C s 352 0.028347 36 C s + 510 0.028347 49 C s 524 -0.028347 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014010D+01 Symmetry=b3u + MO Center= 1.6D-16, 2.3D-19, -3.1D-32, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120059 29 C s 288 0.120059 30 C s - 566 -0.120059 55 C s 580 -0.120059 56 C s - - Vector 88 Occ=2.000000D+00 E=-8.350740D-01 Symmetry=b1g - MO Center= -1.9D-11, 2.4D-11, -8.3D-23, r^2= 6.7D+01 + 389 0.497316 39 C s 403 0.497316 40 C s + 449 -0.497316 45 C s 463 -0.497316 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014004D+01 Symmetry=ag + MO Center= 1.7D-12, -5.2D-09, 3.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094883 24 C s 242 -0.094883 25 C s - 612 -0.094883 60 C s 626 0.094883 61 C s - 38 0.093205 7 C s 52 -0.093205 8 C s - 802 -0.093205 77 C s 816 0.093205 78 C s - 302 -0.090291 31 C s 316 0.090291 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.284775D-01 Symmetry=b2u - MO Center= 2.1D-10, -2.6D-12, -3.1D-23, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095513 31 C s 316 0.095513 32 C s - 538 -0.095513 53 C s 552 0.095513 54 C s - 38 0.093484 7 C s 52 -0.093484 8 C s - 802 0.093484 77 C s 816 -0.093484 78 C s - 112 -0.088096 14 C s 126 0.088096 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.273810D-01 Symmetry=ag - MO Center= 2.7D-09, 7.5D-12, -1.2D-22, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166016 28 N s 598 0.166016 57 N s - - Vector 91 Occ=2.000000D+00 E=-7.797436D-01 Symmetry=b1g - MO Center= 2.9D-09, 1.7D-10, -2.0D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121920 37 N px 377 -0.121920 38 N px - 479 0.121920 47 N px 493 -0.121920 48 N px - - Vector 92 Occ=2.000000D+00 E=-7.760601D-01 Symmetry=b3u - MO Center= 9.1D-09, -3.8D-10, 3.3D-14, r^2= 2.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.013997D+01 Symmetry=b2u + MO Center= -7.2D-16, 5.2D-09, 9.1D-26, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144071 28 N s 598 -0.144071 57 N s - - Vector 93 Occ=2.000000D+00 E=-7.734222D-01 Symmetry=ag - MO Center= -9.3D-09, -1.5D-12, 9.3D-23, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497428 39 C s 403 -0.497428 40 C s + 449 0.497428 45 C s 463 -0.497428 46 C s + 394 -0.036979 39 C s 408 0.036979 40 C s + 454 -0.036979 45 C s 468 0.036979 46 C s + 424 0.029439 42 C s 438 -0.029439 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.013996D+01 Symmetry=b1g + MO Center= 3.0D-16, 7.7D-17, -5.2D-26, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080103 9 C s 80 -0.080103 10 C s - 774 -0.080103 75 C s 788 -0.080103 76 C s - 304 -0.079397 31 C py 318 0.079397 32 C py - 540 -0.079397 53 C py 554 0.079397 54 C py - 228 -0.078740 24 C s 242 -0.078740 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.730289D-01 Symmetry=b3u - MO Center= 3.1D-10, 1.6D-10, -9.3D-24, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 389 0.497443 39 C s 403 -0.497443 40 C s + 449 -0.497443 45 C s 463 0.497443 46 C s + 396 -0.028029 39 C py 410 -0.028029 40 C py + 456 0.028029 45 C py 470 0.028029 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013892D+01 Symmetry=b2u + MO Center= -1.8D-15, -7.0D-14, 1.5D-27, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.086572 35 C py 350 -0.086572 36 C py - 508 -0.086572 49 C py 522 0.086572 50 C py - - Vector 95 Occ=2.000000D+00 E=-7.625580D-01 Symmetry=b2u - MO Center= -4.9D-09, -1.9D-10, -4.1D-13, r^2= 7.2D+01 + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013892D+01 Symmetry=b1g + MO Center= 2.7D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 302 0.080831 31 C s 316 -0.080831 32 C s - 538 0.080831 53 C s 552 -0.080831 54 C s - 38 0.080145 7 C s 52 -0.080145 8 C s - 802 0.080145 77 C s 816 -0.080145 78 C s - 229 -0.075244 24 C px 243 0.075244 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.465366D-01 Symmetry=b1g - MO Center= 2.4D-09, -2.2D-10, -9.2D-14, r^2= 5.2D+01 + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013892D+01 Symmetry=b3u + MO Center= 4.6D-13, -1.8D-16, -8.0D-28, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.103849 28 N py 596 -0.103849 57 N py - 363 -0.100686 37 N px 377 0.100686 38 N px - 479 -0.100686 47 N px 493 0.100686 48 N px - 421 0.095540 42 C px 435 -0.095540 43 C px - - Vector 97 Occ=2.000000D+00 E=-7.293988D-01 Symmetry=ag - MO Center= -1.5D-10, 1.7D-11, -1.2D-24, r^2= 1.0D+01 + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013892D+01 Symmetry=ag + MO Center= 4.9D-15, -4.2D-16, 1.4D-33, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.174986 39 C py 406 -0.174986 40 C py - 452 0.174986 45 C py 466 -0.174986 46 C py - 420 -0.159737 42 C s 434 -0.159737 43 C s - - Vector 98 Occ=2.000000D+00 E=-7.103835D-01 Symmetry=ag - MO Center= -5.6D-11, 5.9D-11, -4.9D-23, r^2= 7.0D+01 + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=b2u + MO Center= 8.9D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - - Vector 99 Occ=2.000000D+00 E=-7.099923D-01 Symmetry=b3u - MO Center= -3.1D-10, 1.3D-09, -3.1D-13, r^2= 7.1D+01 + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=b1g + MO Center= 0.0D+00, -2.2D-16, -2.1D-29, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.158735 20 N py 188 -0.158735 21 N py - 670 -0.158735 64 N py 684 0.158735 65 N py - - Vector 100 Occ=2.000000D+00 E=-7.065634D-01 Symmetry=b2u - MO Center= -1.8D-09, -4.0D-11, 3.7D-14, r^2= 6.6D+01 + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013279D+01 Symmetry=b3u + MO Center= 1.1D-13, -1.2D-16, 6.2D-30, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091181 16 C s 154 0.091181 17 C s - 230 -0.090894 24 C py 244 -0.090894 25 C py - 614 -0.090894 60 C py 628 -0.090894 61 C py - 700 -0.091181 68 C s 714 0.091181 69 C s - 424 0.085617 42 C s 438 -0.085617 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.025171D-01 Symmetry=b1g - MO Center= 1.8D-09, -4.7D-10, -4.4D-22, r^2= 8.2D+01 + 111 0.497290 14 C s 125 0.497290 15 C s + 727 -0.497290 70 C s 741 -0.497290 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013279D+01 Symmetry=ag + MO Center= 7.1D-15, 8.8D-16, -1.6D-32, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121994 20 N py 188 0.121994 21 N py - 670 -0.121994 64 N py 684 -0.121994 65 N py - - Vector 102 Occ=2.000000D+00 E=-7.015944D-01 Symmetry=b2u - MO Center= -6.0D-11, 7.6D-12, -5.5D-23, r^2= 7.4D+01 + 111 0.497290 14 C s 125 0.497290 15 C s + 727 0.497290 70 C s 741 0.497290 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013128D+01 Symmetry=b3u + MO Center= -1.2D-12, 3.0D-18, 7.7D-28, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.161832 20 N py 188 0.161832 21 N py - 670 0.161832 64 N py 684 0.161832 65 N py - - Vector 103 Occ=2.000000D+00 E=-6.949984D-01 Symmetry=b3u - MO Center= 3.5D-11, -1.2D-11, -1.5D-24, r^2= 6.3D+01 + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013128D+01 Symmetry=ag + MO Center= 1.3D-15, 1.9D-16, 4.4D-30, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.111699 20 N px 187 0.111699 21 N px - 669 0.111699 64 N px 683 0.111699 65 N px - - Vector 104 Occ=2.000000D+00 E=-6.949195D-01 Symmetry=b1g - MO Center= -3.5D-11, -3.7D-10, -1.5D-23, r^2= 7.3D+01 + 301 0.497280 31 C s 315 0.497280 32 C s + 537 0.497280 53 C s 551 0.497280 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013128D+01 Symmetry=b2u + MO Center= -1.8D-15, 1.4D-13, 2.7D-28, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121965 20 N py 188 0.121965 21 N py - 670 -0.121965 64 N py 684 -0.121965 65 N py - - Vector 105 Occ=2.000000D+00 E=-6.924260D-01 Symmetry=ag - MO Center= -2.1D-08, 4.7D-10, -3.5D-14, r^2= 7.3D+01 + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013128D+01 Symmetry=b1g + MO Center= 3.1D-15, -4.2D-17, 4.4D-29, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.146814 20 N px 187 0.146814 21 N px - 669 -0.146814 64 N px 683 -0.146814 65 N px - - Vector 106 Occ=2.000000D+00 E=-6.883547D-01 Symmetry=b3u - MO Center= 2.1D-08, 1.5D-10, -8.3D-22, r^2= 7.1D+01 + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011442D+01 Symmetry=ag + MO Center= 8.2D-15, 1.1D-17, -8.0D-35, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 229 0.101151 24 C px 243 0.101151 25 C px - 613 0.101151 60 C px 627 0.101151 61 C px - - Vector 107 Occ=2.000000D+00 E=-6.870506D-01 Symmetry=b2u - MO Center= 3.5D-09, -8.5D-10, -4.8D-14, r^2= 7.1D+01 + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011442D+01 Symmetry=b3u + MO Center= 1.3D-14, 8.4D-18, 4.3D-30, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.139091 29 C s 292 -0.139091 30 C s - 570 0.139091 55 C s 584 -0.139091 56 C s - 173 -0.134993 20 N px 187 0.134993 21 N px - 669 0.134993 64 N px 683 -0.134993 65 N px - - Vector 108 Occ=2.000000D+00 E=-6.857799D-01 Symmetry=b1g - MO Center= -4.1D-09, -3.2D-10, 2.3D-13, r^2= 6.7D+01 + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011441D+01 Symmetry=b2u + MO Center= 3.5D-15, 5.2D-17, 5.3D-30, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.145103 29 C s 292 -0.145103 30 C s - 570 -0.145103 55 C s 584 0.145103 56 C s - - Vector 109 Occ=2.000000D+00 E=-6.839882D-01 Symmetry=ag - MO Center= -1.4D-09, -4.3D-10, 3.4D-13, r^2= 6.4D+01 + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 0.497333 77 C s 815 -0.497333 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011441D+01 Symmetry=b1g + MO Center= 6.8D-16, -8.9D-17, 7.8D-31, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.097977 35 C py 350 -0.097977 36 C py - 508 0.097977 49 C py 522 -0.097977 50 C py - 229 0.095511 24 C px 243 0.095511 25 C px - 613 -0.095511 60 C px 627 -0.095511 61 C px - - Vector 110 Occ=2.000000D+00 E=-6.745908D-01 Symmetry=b2u - MO Center= -9.3D-10, 8.9D-10, 2.1D-12, r^2= 4.3D+01 + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 -0.497333 77 C s 815 0.497333 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010104D+01 Symmetry=b2u + MO Center= -2.3D-16, 6.7D-17, -9.2D-31, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.151521 28 N py 596 0.151521 57 N py - - Vector 111 Occ=2.000000D+00 E=-6.643578D-01 Symmetry=ag - MO Center= -5.9D-10, 1.8D-10, -9.7D-14, r^2= 1.5D+01 + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010104D+01 Symmetry=b1g + MO Center= 3.8D-15, 2.8D-16, -4.5D-31, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 363 0.201312 37 N px 377 0.201312 38 N px - 479 -0.201312 47 N px 493 -0.201312 48 N px - - Vector 112 Occ=2.000000D+00 E=-6.572710D-01 Symmetry=b1g - MO Center= -1.3D-07, -8.7D-11, 1.5D-12, r^2= 1.1D+02 + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010104D+01 Symmetry=ag + MO Center= -5.8D-15, -1.2D-16, 5.9D-33, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.182518 11 N py 762 -0.182518 74 N py - - Vector 113 Occ=2.000000D+00 E=-6.560213D-01 Symmetry=b2u - MO Center= 1.3D-07, 4.7D-10, 5.4D-21, r^2= 1.1D+02 + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010104D+01 Symmetry=b3u + MO Center= 2.4D-15, -2.9D-16, 1.9D-29, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.173537 11 N py 762 0.173537 74 N py - - Vector 114 Occ=2.000000D+00 E=-6.515043D-01 Symmetry=b3u - MO Center= 1.3D-09, 3.2D-11, -1.5D-22, r^2= 2.8D+01 + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.009910D+01 Symmetry=b2u + MO Center= 4.6D-20, 3.3D-14, -1.8D-28, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.188061 39 C py 406 -0.188061 40 C py - 452 -0.188061 45 C py 466 0.188061 46 C py - - Vector 115 Occ=2.000000D+00 E=-6.230974D-01 Symmetry=b1g - MO Center= -2.6D-10, -5.9D-11, 1.6D-24, r^2= 4.3D+01 + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029055 42 C s 434 -0.029055 43 C s + 424 -0.028739 42 C s 438 0.028739 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.009907D+01 Symmetry=ag + MO Center= 1.5D-12, 4.1D-13, 6.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.186308 28 N py 596 -0.186308 57 N py - - Vector 116 Occ=2.000000D+00 E=-6.230741D-01 Symmetry=ag - MO Center= -3.2D-11, -9.7D-11, -1.5D-24, r^2= 8.3D+01 + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028572 42 C s 434 0.028572 43 C s + 424 -0.027292 42 C s 438 -0.027292 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009518D+01 Symmetry=b1g + MO Center= -4.4D-15, -4.7D-16, -1.4D-29, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.122753 3 C px 21 0.122753 4 C px - 835 -0.122753 81 C px 849 -0.122753 82 C px - - Vector 117 Occ=2.000000D+00 E=-6.224084D-01 Symmetry=b3u - MO Center= 1.3D-09, 1.6D-10, -2.3D-23, r^2= 7.5D+01 + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009518D+01 Symmetry=b2u + MO Center= -1.8D-15, 7.9D-15, -6.3D-28, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.118788 3 C px 21 0.118788 4 C px - 835 0.118788 81 C px 849 0.118788 82 C px - 336 0.108757 35 C py 350 -0.108757 36 C py - 508 -0.108757 49 C py 522 0.108757 50 C py - - Vector 118 Occ=2.000000D+00 E=-6.098375D-01 Symmetry=b3u - MO Center= -6.1D-11, 1.6D-10, -3.2D-24, r^2= 1.1D+02 + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009517D+01 Symmetry=b3u + MO Center= -4.3D-13, 4.3D-16, -3.9D-27, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.152814 3 C px 21 0.152814 4 C px - 835 0.152814 81 C px 849 0.152814 82 C px - - Vector 119 Occ=2.000000D+00 E=-6.095425D-01 Symmetry=ag - MO Center= -2.4D-11, 3.2D-11, 1.3D-23, r^2= 1.1D+02 + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009517D+01 Symmetry=ag + MO Center= -1.8D-15, 1.0D-16, -1.4D-31, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.151371 3 C px 21 0.151371 4 C px - 835 -0.151371 81 C px 849 -0.151371 82 C px - - Vector 120 Occ=2.000000D+00 E=-6.074329D-01 Symmetry=b2u - MO Center= 5.4D-11, -3.6D-12, -2.8D-13, r^2= 6.3D+01 + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009390D+01 Symmetry=b1g + MO Center= -2.7D-15, -8.7D-16, 3.2D-31, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.133860 28 N py 596 0.133860 57 N py - 275 0.121593 29 C px 289 -0.121593 30 C px - 567 -0.121593 55 C px 581 0.121593 56 C px - - Vector 121 Occ=2.000000D+00 E=-5.882712D-01 Symmetry=b1g - MO Center= 4.1D-10, 6.6D-12, -7.3D-24, r^2= 6.1D+01 + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 -0.496153 68 C s 713 0.496153 69 C s + 199 0.034840 22 C s 213 -0.034840 23 C s + 639 -0.034840 62 C s 653 0.034840 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009390D+01 Symmetry=b2u + MO Center= -2.7D-15, 1.7D-16, 3.0D-30, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.121324 29 C s 292 -0.121324 30 C s - 570 -0.121324 55 C s 584 0.121324 56 C s - 338 -0.116762 35 C s 352 0.116762 36 C s - 510 0.116762 49 C s 524 -0.116762 50 C s - 421 0.111081 42 C px 435 -0.111081 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.878246D-01 Symmetry=b3u - MO Center= 2.2D-10, 8.0D-11, 3.1D-23, r^2= 3.6D+01 + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 0.496153 68 C s 713 -0.496153 69 C s + 199 0.034842 22 C s 213 -0.034842 23 C s + 639 0.034842 62 C s 653 -0.034842 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009389D+01 Symmetry=b3u + MO Center= 6.2D-15, -3.6D-16, -5.2D-30, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131048 39 C px 405 -0.131048 40 C px - 451 -0.131048 45 C px 465 -0.131048 46 C px - 363 0.127477 37 N px 377 0.127477 38 N px - 479 0.127477 47 N px 493 0.127477 48 N px - 276 0.124298 29 C py 290 -0.124298 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.864234D-01 Symmetry=b1u - MO Center= -3.5D-10, 9.4D-12, -3.0D-12, r^2= 1.3D+01 + 139 0.496159 16 C s 153 0.496159 17 C s + 699 -0.496159 68 C s 713 -0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 -0.034740 62 C s 653 -0.034740 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009389D+01 Symmetry=ag + MO Center= -2.7D-15, 1.6D-16, 3.3D-34, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.141505 37 N pz 379 0.141505 38 N pz - 481 0.141505 47 N pz 495 0.141505 48 N pz - 337 0.140432 35 C pz 351 0.140432 36 C pz - 509 0.140432 49 C pz 523 0.140432 50 C pz - 393 0.130463 39 C pz 407 0.130463 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.859158D-01 Symmetry=ag - MO Center= 1.1D-09, 2.6D-10, 4.6D-12, r^2= 4.0D+01 + 139 0.496159 16 C s 153 0.496159 17 C s + 699 0.496159 68 C s 713 0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 0.034740 62 C s 653 0.034740 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009112D+01 Symmetry=b2u + MO Center= -4.4D-15, 2.9D-16, -3.7D-31, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.140462 29 C py 290 -0.140462 30 C py - 568 0.140462 55 C py 582 -0.140462 56 C py - - Vector 125 Occ=2.000000D+00 E=-5.759257D-01 Symmetry=b2g - MO Center= 8.2D-10, 3.1D-11, -2.2D-12, r^2= 2.2D+01 + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 0.496158 62 C s 653 -0.496158 63 C s + 139 -0.034930 16 C s 153 0.034930 17 C s + 699 -0.034930 68 C s 713 0.034930 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009112D+01 Symmetry=b1g + MO Center= 2.7D-15, -1.8D-16, -2.3D-30, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 337 0.153275 35 C pz 351 0.153275 36 C pz - 509 -0.153275 49 C pz 523 -0.153275 50 C pz - - Vector 126 Occ=2.000000D+00 E=-5.630922D-01 Symmetry=b2u - MO Center= 2.7D-09, 2.2D-10, 1.0D-11, r^2= 5.0D+01 + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 -0.496158 62 C s 653 0.496158 63 C s + 139 -0.034928 16 C s 153 0.034928 17 C s + 699 0.034928 68 C s 713 -0.034928 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009112D+01 Symmetry=b3u + MO Center= -1.0D-14, -6.8D-16, 2.0D-29, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 424 0.149663 42 C s 438 -0.149663 43 C s - 335 0.135243 35 C px 349 -0.135243 36 C px - 507 -0.135243 49 C px 521 0.135243 50 C px - - Vector 127 Occ=2.000000D+00 E=-5.609232D-01 Symmetry=b3u - MO Center= 4.0D-09, 5.3D-10, -1.3D-12, r^2= 7.4D+01 + 199 0.496164 22 C s 213 0.496164 23 C s + 639 -0.496164 62 C s 653 -0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 0.034829 68 C s 713 0.034829 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009112D+01 Symmetry=ag + MO Center= 1.3D-15, 1.5D-15, -6.1D-34, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.095919 16 C py 156 0.095919 17 C py - 702 0.095919 68 C py 716 -0.095919 69 C py - 67 0.092750 9 C px 81 0.092750 10 C px - 275 -0.093118 29 C px 289 -0.093118 30 C px - 567 -0.093118 55 C px 581 -0.093118 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.602835D-01 Symmetry=ag - MO Center= -1.6D-09, 1.7D-09, -1.9D-12, r^2= 8.0D+01 + 199 0.496164 22 C s 213 0.496164 23 C s + 639 0.496164 62 C s 653 0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 -0.034829 68 C s 713 -0.034829 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007891D+01 Symmetry=b3u + MO Center= 3.2D-15, 6.6D-17, 5.7D-32, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113208 16 C py 156 -0.113208 17 C py - 702 0.113208 68 C py 716 -0.113208 69 C py - - Vector 129 Occ=2.000000D+00 E=-5.562917D-01 Symmetry=b1u - MO Center= -2.6D-10, 9.6D-17, 2.0D-12, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007891D+01 Symmetry=ag + MO Center= -1.0D-15, 6.4D-17, -3.7D-34, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152108 20 N pz 189 0.152108 21 N pz - 671 0.152108 64 N pz 685 0.152108 65 N pz - - Vector 130 Occ=2.000000D+00 E=-5.531328D-01 Symmetry=b2g - MO Center= -1.1D-11, 5.8D-17, 2.6D-12, r^2= 7.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007843D+01 Symmetry=b1g + MO Center= 6.0D-16, 2.0D-16, -4.4D-31, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.148813 20 N pz 189 0.148813 21 N pz - 671 -0.148813 64 N pz 685 -0.148813 65 N pz - - Vector 131 Occ=2.000000D+00 E=-5.512859D-01 Symmetry=b3g - MO Center= -8.9D-16, -5.9D-12, -1.1D-11, r^2= 6.9D+01 + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 0.026716 81 C s 852 -0.026716 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007843D+01 Symmetry=b2u + MO Center= -8.0D-16, 4.7D-17, 2.6D-31, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172811 20 N pz 189 -0.172811 21 N pz - 671 0.172811 64 N pz 685 -0.172811 65 N pz - - Vector 132 Occ=2.000000D+00 E=-5.512811D-01 Symmetry=au - MO Center= 4.4D-16, -2.7D-11, -3.1D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 -0.026716 81 C s 852 0.026716 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.110154D+00 Symmetry=ag + MO Center= 1.9D-08, -3.3D-11, 3.5D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172840 20 N pz 189 -0.172840 21 N pz - 671 -0.172840 64 N pz 685 0.172840 65 N pz - - Vector 133 Occ=2.000000D+00 E=-5.494315D-01 Symmetry=b3u - MO Center= -3.2D-09, 6.3D-12, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 366 0.134249 37 N s 380 0.134249 38 N s + 482 0.134249 47 N s 496 0.134249 48 N s + 362 0.128707 37 N s 376 0.128707 38 N s + 478 0.128707 47 N s 492 0.128707 48 N s + 334 0.113211 35 C s 348 0.113211 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.106570D+00 Symmetry=b3u + MO Center= -1.8D-08, 0.0D+00, 5.2D-23, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.178230 42 C px 435 0.178230 43 C px - - Vector 134 Occ=2.000000D+00 E=-5.472450D-01 Symmetry=b1g - MO Center= -8.1D-10, -6.1D-10, -2.7D-22, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121026 20 N py 188 0.121026 21 N py - 670 -0.121026 64 N py 684 -0.121026 65 N py - 202 0.111752 22 C py 216 0.111752 23 C py - 642 -0.111752 62 C py 656 -0.111752 63 C py - - Vector 135 Occ=2.000000D+00 E=-5.471770D-01 Symmetry=b2u - MO Center= -1.3D-11, -1.6D-09, -6.3D-24, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 366 0.137599 37 N s 380 0.137599 38 N s + 482 -0.137599 47 N s 496 -0.137599 48 N s + 362 0.122383 37 N s 376 0.122383 38 N s + 478 -0.122383 47 N s 492 -0.122383 48 N s + 334 0.114632 35 C s 348 0.114632 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.097936D+00 Symmetry=ag + MO Center= -4.4D-16, -7.9D-17, -5.0D-29, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.119150 20 N py 188 0.119150 21 N py - 670 0.119150 64 N py 684 0.119150 65 N py - 202 0.109456 22 C py 216 0.109456 23 C py - 642 0.109456 62 C py 656 0.109456 63 C py - - Vector 136 Occ=2.000000D+00 E=-5.464552D-01 Symmetry=b2u - MO Center= 1.3D-13, -2.0D-10, 2.1D-23, r^2= 1.5D+01 + 176 0.180553 20 N s 190 0.180553 21 N s + 672 0.180553 64 N s 686 0.180553 65 N s + 172 0.155727 20 N s 186 0.155727 21 N s + 668 0.155727 64 N s 682 0.155727 65 N s + 228 0.082790 24 C s 242 0.082790 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.097403D+00 Symmetry=b3u + MO Center= -7.7D-10, 1.3D-17, 3.9D-22, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.305966 42 C py 436 0.305966 43 C py - 417 -0.180223 41 H s 447 0.180223 44 H s - 418 -0.153328 41 H s 448 0.153328 44 H s - - Vector 137 Occ=2.000000D+00 E=-5.417768D-01 Symmetry=b1g - MO Center= -1.2D-09, -4.1D-10, 4.3D-23, r^2= 7.8D+01 + 176 0.175680 20 N s 190 0.175680 21 N s + 672 -0.175680 64 N s 686 -0.175680 65 N s + 172 0.151297 20 N s 186 0.151297 21 N s + 668 -0.151297 64 N s 682 -0.151297 65 N s + 112 0.080374 14 C s 126 0.080374 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.096676D+00 Symmetry=b2u + MO Center= 1.8D-15, 3.3D-11, 8.3D-25, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.102186 16 C py 156 -0.102186 17 C py - 702 0.102186 68 C py 716 0.102186 69 C py - 113 0.099294 14 C px 127 -0.099294 15 C px - 729 0.099294 70 C px 743 -0.099294 71 C px - 174 -0.097931 20 N py 188 -0.097931 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.381504D-01 Symmetry=b2u - MO Center= -2.1D-11, -7.4D-10, 1.1D-24, r^2= 7.2D+01 + 176 0.188962 20 N s 190 -0.188962 21 N s + 672 0.188962 64 N s 686 -0.188962 65 N s + 172 0.161708 20 N s 186 -0.161708 21 N s + 668 0.161708 64 N s 682 -0.161708 65 N s + 228 0.087236 24 C s 242 -0.087236 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.096676D+00 Symmetry=b1g + MO Center= 8.9D-16, -8.0D-17, -1.0D-24, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.112149 16 C px 155 -0.112149 17 C px - 701 -0.112149 68 C px 715 0.112149 69 C px - 304 -0.101507 31 C py 318 -0.101507 32 C py - 540 -0.101507 53 C py 554 -0.101507 54 C py - - Vector 139 Occ=2.000000D+00 E=-5.378811D-01 Symmetry=ag - MO Center= -9.7D-11, -1.1D-10, 2.9D-14, r^2= 8.3D+01 + 176 0.188978 20 N s 190 -0.188978 21 N s + 672 -0.188978 64 N s 686 0.188978 65 N s + 172 0.161707 20 N s 186 -0.161707 21 N s + 668 -0.161707 64 N s 682 0.161707 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.058670D+00 Symmetry=ag + MO Center= -1.8D-15, -1.9D-17, -9.1D-29, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.103446 20 N py 188 -0.103446 21 N py - 670 0.103446 64 N py 684 -0.103446 65 N py - 202 0.099636 22 C py 216 -0.099636 23 C py - 642 0.099636 62 C py 656 -0.099636 63 C py - - Vector 140 Occ=2.000000D+00 E=-5.345021D-01 Symmetry=b3u - MO Center= -1.2D-09, -2.8D-09, -2.8D-13, r^2= 7.8D+01 + 264 0.201754 28 N s 598 0.201754 57 N s + 260 0.185515 28 N s 594 0.185515 57 N s + 302 0.114000 31 C s 316 0.114000 32 C s + 538 0.114000 53 C s 552 0.114000 54 C s + 259 -0.093722 28 N s 593 -0.093722 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.054739D+00 Symmetry=b3u + MO Center= -4.1D-10, -3.5D-18, -2.2D-23, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.103427 22 C py 216 -0.103427 23 C py - 642 -0.103427 62 C py 656 0.103427 63 C py - 421 0.098132 42 C px 435 0.098132 43 C px - 67 0.095181 9 C px 81 0.095181 10 C px - 775 0.095181 75 C px 789 0.095181 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.249224D-01 Symmetry=b1u - MO Center= -1.8D-09, 4.7D-11, 3.5D-13, r^2= 6.0D+01 + 264 0.190180 28 N s 598 -0.190180 57 N s + 260 0.177467 28 N s 594 -0.177467 57 N s + 302 0.106198 31 C s 316 0.106198 32 C s + 538 -0.106198 53 C s 552 -0.106198 54 C s + 259 -0.089448 28 N s 593 0.089448 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.051103D+00 Symmetry=ag + MO Center= -1.3D-15, 7.9D-19, -8.1D-30, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 -0.134647 28 N pz 597 -0.134647 57 N pz - 97 0.128696 11 N pz 763 0.128696 74 N pz - - Vector 142 Occ=2.000000D+00 E=-5.221352D-01 Symmetry=ag - MO Center= 7.0D-08, -4.0D-10, -6.5D-13, r^2= 7.4D+01 + 98 0.199778 11 N s 764 0.199778 74 N s + 94 0.192821 11 N s 760 0.192821 74 N s + 38 0.129129 7 C s 52 0.129129 8 C s + 802 0.129129 77 C s 816 0.129129 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.050848D+00 Symmetry=b3u + MO Center= -3.4D-11, -2.2D-19, -8.5D-26, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.144455 3 C py 22 -0.144455 4 C py - 836 0.144455 81 C py 850 -0.144455 82 C py - - Vector 143 Occ=2.000000D+00 E=-5.208485D-01 Symmetry=b1g - MO Center= 6.2D-10, 6.3D-09, 1.7D-13, r^2= 7.1D+01 + 98 0.189776 11 N s 764 -0.189776 74 N s + 94 0.182919 11 N s 760 -0.182919 74 N s + 38 0.122331 7 C s 52 0.122331 8 C s + 802 -0.122331 77 C s 816 -0.122331 78 C s + 93 -0.092537 11 N s 759 0.092537 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.033022D+00 Symmetry=b2u + MO Center= -8.9D-09, 3.2D-12, 4.0D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 -0.147732 22 C px 215 0.147732 23 C px - 641 -0.147732 62 C px 655 0.147732 63 C px - 141 0.134488 16 C px 155 -0.134488 17 C px - 701 0.134488 68 C px 715 -0.134488 69 C px - - Vector 144 Occ=2.000000D+00 E=-5.200951D-01 Symmetry=b3u - MO Center= -7.0D-08, -3.8D-09, -1.8D-13, r^2= 7.0D+01 + 366 0.202358 37 N s 380 -0.202358 38 N s + 482 0.202358 47 N s 496 -0.202358 48 N s + 362 0.184061 37 N s 376 -0.184061 38 N s + 478 0.184061 47 N s 492 -0.184061 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.029385D+00 Symmetry=b1g + MO Center= 8.9D-09, 2.1D-12, 3.8D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.141104 3 C py 22 -0.141104 4 C py - 836 -0.141104 81 C py 850 0.141104 82 C py - - Vector 145 Occ=2.000000D+00 E=-5.177042D-01 Symmetry=b2g - MO Center= 1.6D-09, 8.3D-18, 1.7D-13, r^2= 9.9D+01 + 366 0.215436 37 N s 380 -0.215436 38 N s + 482 -0.215436 47 N s 496 0.215436 48 N s + 362 0.187588 37 N s 376 -0.187588 38 N s + 478 -0.187588 47 N s 492 0.187588 48 N s + 361 -0.093076 37 N s 375 0.093076 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.632239D-01 Symmetry=ag + MO Center= -1.2D-09, 1.3D-12, 3.3D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.182169 11 N pz 763 -0.182169 74 N pz - 41 0.158386 7 C pz 55 0.158386 8 C pz - 805 -0.158386 77 C pz 819 -0.158386 78 C pz - - Vector 146 Occ=2.000000D+00 E=-5.161263D-01 Symmetry=b2u - MO Center= -1.0D-10, -1.9D-10, -8.1D-14, r^2= 8.6D+01 + 420 0.160017 42 C s 434 0.160017 43 C s + 390 0.125765 39 C s 404 0.125765 40 C s + 450 0.125765 45 C s 464 0.125765 46 C s + 424 0.099456 42 C s 438 0.099456 43 C s + 334 -0.088986 35 C s 348 -0.088986 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.341010D-01 Symmetry=b2u + MO Center= -9.0D-09, 4.4D-10, 3.6D-14, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.128958 22 C px 215 -0.128958 23 C px - 641 -0.128958 62 C px 655 0.128958 63 C px - - Vector 147 Occ=2.000000D+00 E=-5.106577D-01 Symmetry=b1u - MO Center= -4.2D-10, 3.8D-11, 2.8D-12, r^2= 7.1D+01 + 274 0.103225 29 C s 288 -0.103225 30 C s + 566 0.103225 55 C s 580 -0.103225 56 C s + 66 -0.089438 9 C s 80 0.089438 10 C s + 774 -0.089438 75 C s 788 0.089438 76 C s + 228 0.084719 24 C s 242 -0.084719 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.334729D-01 Symmetry=b1g + MO Center= 9.2D-09, 2.3D-16, -2.0D-23, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.140971 11 N pz 763 0.140971 74 N pz - - Vector 148 Occ=2.000000D+00 E=-5.080575D-01 Symmetry=b1g - MO Center= -1.3D-09, 2.1D-10, -2.5D-24, r^2= 6.5D+01 + 274 0.101974 29 C s 288 -0.101974 30 C s + 566 -0.101974 55 C s 580 0.101974 56 C s + 66 -0.092487 9 C s 80 0.092487 10 C s + 774 0.092487 75 C s 788 -0.092487 76 C s + 228 0.086017 24 C s 242 -0.086017 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.103833D-01 Symmetry=b3u + MO Center= 1.0D-11, -2.0D-12, 6.3D-25, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.131898 42 C px 435 -0.131898 43 C px - - Vector 149 Occ=2.000000D+00 E=-5.077596D-01 Symmetry=ag - MO Center= 3.0D-10, -1.2D-10, -1.2D-13, r^2= 5.8D+01 + 112 0.106679 14 C s 126 0.106679 15 C s + 228 -0.107197 24 C s 242 -0.107197 25 C s + 612 0.107197 60 C s 626 0.107197 61 C s + 728 -0.106679 70 C s 742 -0.106679 71 C s + 274 -0.094464 29 C s 288 -0.094464 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.102249D-01 Symmetry=ag + MO Center= -4.4D-16, -4.2D-10, 2.0D-24, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.153851 42 C py 436 -0.153851 43 C py - - Vector 150 Occ=2.000000D+00 E=-5.005955D-01 Symmetry=b3u - MO Center= 6.3D-09, 1.6D-10, 1.0D-12, r^2= 7.4D+01 + 228 -0.107911 24 C s 242 -0.107911 25 C s + 612 -0.107911 60 C s 626 -0.107911 61 C s + 112 0.105769 14 C s 126 0.105769 15 C s + 728 0.105769 70 C s 742 0.105769 71 C s + 274 -0.095084 29 C s 288 -0.095084 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.049702D-01 Symmetry=b2u + MO Center= 1.0D-08, -6.5D-10, -2.0D-13, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.133437 16 C px 155 0.133437 17 C px - 701 0.133437 68 C px 715 0.133437 69 C px - 201 -0.127704 22 C px 215 -0.127704 23 C px - 641 -0.127704 62 C px 655 -0.127704 63 C px - - Vector 151 Occ=2.000000D+00 E=-4.957976D-01 Symmetry=b2u - MO Center= 5.6D-10, 8.2D-10, -1.4D-12, r^2= 5.3D+01 + 66 0.099425 9 C s 80 -0.099425 10 C s + 774 0.099425 75 C s 788 -0.099425 76 C s + 38 0.089461 7 C s 52 -0.089461 8 C s + 302 0.089897 31 C s 316 -0.089897 32 C s + 538 0.089897 53 C s 552 -0.089897 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.031137D-01 Symmetry=b1g + MO Center= -1.1D-08, -1.6D-17, 4.6D-23, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.140966 28 N py 275 -0.140524 29 C px - 289 0.140524 30 C px 567 0.140524 55 C px - 581 -0.140524 56 C px 596 0.140966 57 N py - - Vector 152 Occ=2.000000D+00 E=-4.938887D-01 Symmetry=ag - MO Center= -5.0D-09, 4.8D-10, -8.6D-13, r^2= 5.3D+01 + 66 0.088659 9 C s 80 -0.088659 10 C s + 774 -0.088659 75 C s 788 0.088659 76 C s + 302 0.085664 31 C s 316 -0.085664 32 C s + 538 -0.085664 53 C s 552 0.085664 54 C s + 38 0.084015 7 C s 52 -0.084015 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.022726D-01 Symmetry=b3u + MO Center= 1.1D-10, 4.5D-14, 1.0D-22, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.144697 42 C py 436 -0.144697 43 C py - - Vector 153 Occ=2.000000D+00 E=-4.889939D-01 Symmetry=b3u - MO Center= 6.3D-09, 4.5D-10, 2.3D-11, r^2= 8.2D+01 + 176 0.130562 20 N s 190 0.130562 21 N s + 672 -0.130562 64 N s 686 -0.130562 65 N s + 140 -0.117886 16 C s 154 -0.117886 17 C s + 200 -0.117737 22 C s 214 -0.117737 23 C s + 640 0.117737 62 C s 654 0.117737 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.018253D-01 Symmetry=ag + MO Center= 3.2D-10, 1.0D-10, -3.6D-13, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128217 24 C py 244 0.128217 25 C py - 614 0.128217 60 C py 628 -0.128217 61 C py - 202 0.120936 22 C py 216 -0.120936 23 C py - 642 -0.120936 62 C py 656 0.120936 63 C py - - Vector 154 Occ=2.000000D+00 E=-4.880477D-01 Symmetry=b2g - MO Center= 6.8D-10, 5.2D-11, -2.6D-11, r^2= 3.0D+01 + 176 0.133294 20 N s 190 0.133294 21 N s + 672 0.133294 64 N s 686 0.133294 65 N s + 140 -0.120769 16 C s 154 -0.120769 17 C s + 700 -0.120769 68 C s 714 -0.120769 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-8.995593D-01 Symmetry=b2u + MO Center= 1.8D-11, 7.8D-10, 2.8D-23, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 0.204919 28 N pz 597 -0.204919 57 N pz - - Vector 155 Occ=2.000000D+00 E=-4.868045D-01 Symmetry=ag - MO Center= -7.8D-09, -8.3D-11, -2.0D-12, r^2= 6.2D+01 + 176 0.141178 20 N s 190 -0.141178 21 N s + 672 0.141178 64 N s 686 -0.141178 65 N s + 172 0.116592 20 N s 186 -0.116592 21 N s + 668 0.116592 64 N s 682 -0.116592 65 N s + 140 -0.113331 16 C s 154 0.113331 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.990068D-01 Symmetry=b1g + MO Center= -3.6D-10, -6.6D-17, -1.3D-22, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 -0.121485 42 C py 436 0.121485 43 C py - 230 0.120849 24 C py 244 -0.120849 25 C py - 614 0.120849 60 C py 628 -0.120849 61 C py - - Vector 156 Occ=2.000000D+00 E=-4.846370D-01 Symmetry=b1g - MO Center= -2.8D-09, 4.0D-10, -1.5D-12, r^2= 3.0D+01 + 176 0.139334 20 N s 190 -0.139334 21 N s + 672 -0.139334 64 N s 686 0.139334 65 N s + 172 0.114825 20 N s 186 -0.114825 21 N s + 668 -0.114825 64 N s 682 0.114825 65 N s + 140 -0.098709 16 C s 154 0.098709 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.823794D-01 Symmetry=b3u + MO Center= -1.6D-09, -2.4D-11, 4.4D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.160538 42 C px 435 -0.160538 43 C px - - Vector 157 Occ=2.000000D+00 E=-4.777466D-01 Symmetry=b3g - MO Center= 4.2D-16, -2.5D-12, 8.6D-13, r^2= 1.2D+01 + 390 0.143968 39 C s 404 0.143968 40 C s + 450 -0.143968 45 C s 464 -0.143968 46 C s + 264 0.136336 28 N s 598 -0.136336 57 N s + 334 -0.134411 35 C s 348 -0.134411 36 C s + 506 0.134411 49 C s 520 0.134411 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.713088D-01 Symmetry=b2u + MO Center= -7.0D-10, 1.6D-10, 1.6D-13, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.204225 37 N pz 379 -0.204225 38 N pz - 481 0.204225 47 N pz 495 -0.204225 48 N pz - - Vector 158 Occ=2.000000D+00 E=-4.758565D-01 Symmetry=b2u - MO Center= 7.5D-08, 3.9D-09, 8.8D-14, r^2= 5.5D+01 + 420 0.204173 42 C s 434 -0.204173 43 C s + 424 0.171613 42 C s 438 -0.171613 43 C s + 419 -0.108842 42 C s 433 0.108842 43 C s + 390 0.095402 39 C s 404 -0.095402 40 C s + 450 0.095402 45 C s 464 -0.095402 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.657048D-01 Symmetry=ag + MO Center= -4.3D-11, -2.7D-11, -2.2D-23, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.153341 29 C py 290 0.153341 30 C py - 568 0.153341 55 C py 582 0.153341 56 C py - - Vector 159 Occ=2.000000D+00 E=-4.757769D-01 Symmetry=b3u - MO Center= 7.4D-11, -3.5D-11, 2.4D-13, r^2= 1.1D+02 + 6 0.178427 3 C s 20 0.178427 4 C s + 834 0.178427 81 C s 848 0.178427 82 C s + 98 -0.176364 11 N s 764 -0.176364 74 N s + 94 -0.158168 11 N s 760 -0.158168 74 N s + 10 0.143413 3 C s 24 0.143413 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.656817D-01 Symmetry=b3u + MO Center= -1.5D-10, -6.5D-14, -2.0D-23, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.195886 3 C py 22 -0.195886 4 C py - 836 -0.195886 81 C py 850 0.195886 82 C py - - Vector 160 Occ=2.000000D+00 E=-4.756835D-01 Symmetry=ag - MO Center= 5.3D-10, -4.3D-09, -5.4D-13, r^2= 1.1D+02 + 6 0.178320 3 C s 20 0.178320 4 C s + 834 -0.178320 81 C s 848 -0.178320 82 C s + 98 -0.176671 11 N s 764 0.176671 74 N s + 94 -0.158394 11 N s 760 0.158394 74 N s + 10 0.143381 3 C s 24 0.143381 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.554402D-01 Symmetry=ag + MO Center= 6.4D-08, -5.4D-10, 1.8D-13, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.193777 3 C py 22 -0.193777 4 C py - 836 0.193777 81 C py 850 -0.193777 82 C py - - Vector 161 Occ=2.000000D+00 E=-4.746921D-01 Symmetry=b1g - MO Center= -7.4D-08, -2.2D-09, -3.0D-21, r^2= 5.0D+01 + 66 0.121435 9 C s 80 0.121435 10 C s + 774 0.121435 75 C s 788 0.121435 76 C s + 274 0.120767 29 C s 288 0.120767 30 C s + 566 0.120767 55 C s 580 0.120767 56 C s + 70 0.082105 9 C s 84 0.082105 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.551646D-01 Symmetry=b3u + MO Center= -6.4D-08, -1.2D-12, 4.9D-23, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.145266 29 C py 290 0.145266 30 C py - 568 -0.145266 55 C py 582 -0.145266 56 C py - 304 -0.143163 31 C py 318 -0.143163 32 C py - 540 0.143163 53 C py 554 0.143163 54 C py - 230 -0.131750 24 C py 244 -0.131750 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.702101D-01 Symmetry=b2u - MO Center= 4.9D-10, 8.9D-11, 4.7D-23, r^2= 1.0D+02 + 66 0.122784 9 C s 80 0.122784 10 C s + 774 -0.122784 75 C s 788 -0.122784 76 C s + 274 0.120104 29 C s 288 0.120104 30 C s + 566 -0.120104 55 C s 580 -0.120104 56 C s + 70 0.083339 9 C s 84 0.083339 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.351083D-01 Symmetry=b1g + MO Center= 6.6D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186961 11 N py 762 0.186961 74 N py - - Vector 163 Occ=2.000000D+00 E=-4.701269D-01 Symmetry=b1g - MO Center= 7.3D-10, 1.4D-09, -8.2D-23, r^2= 1.0D+02 + 228 0.094862 24 C s 242 -0.094862 25 C s + 612 -0.094862 60 C s 626 0.094862 61 C s + 38 0.093218 7 C s 52 -0.093218 8 C s + 802 -0.093218 77 C s 816 0.093218 78 C s + 302 -0.090315 31 C s 316 0.090315 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.285086D-01 Symmetry=b2u + MO Center= -6.9D-09, -2.1D-09, -5.3D-14, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186958 11 N py 762 -0.186958 74 N py - - Vector 164 Occ=2.000000D+00 E=-4.639804D-01 Symmetry=au - MO Center= 4.4D-16, -6.4D-12, 4.9D-13, r^2= 2.2D+01 + 302 -0.095514 31 C s 316 0.095514 32 C s + 538 -0.095514 53 C s 552 0.095514 54 C s + 38 0.093479 7 C s 52 -0.093479 8 C s + 802 0.093479 77 C s 816 -0.093479 78 C s + 112 -0.088073 14 C s 126 0.088073 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.274149D-01 Symmetry=ag + MO Center= 5.3D-10, 2.0D-09, 1.7D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.198885 37 N pz 379 -0.198885 38 N pz - 481 -0.198885 47 N pz 495 0.198885 48 N pz - - Vector 165 Occ=2.000000D+00 E=-4.596835D-01 Symmetry=b1g - MO Center= 5.5D-11, 1.5D-10, -4.9D-23, r^2= 1.2D+02 + 264 0.166043 28 N s 598 0.166043 57 N s + 260 0.147421 28 N s 594 0.147421 57 N s + 334 -0.126311 35 C s 348 -0.126311 36 C s + 506 -0.126311 49 C s 520 -0.126311 50 C s + 338 -0.118146 35 C s 352 -0.118146 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.797614D-01 Symmetry=b1g + MO Center= 3.9D-09, 3.7D-10, -2.0D-13, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173551 3 C px 21 -0.173551 4 C px - 835 0.173551 81 C px 849 -0.173551 82 C px - - Vector 166 Occ=2.000000D+00 E=-4.596834D-01 Symmetry=b2u - MO Center= -1.0D-10, -1.2D-10, 1.7D-23, r^2= 1.2D+02 + 363 0.121844 37 N px 377 -0.121844 38 N px + 479 0.121844 47 N px 493 -0.121844 48 N px + 421 -0.097709 42 C px 435 0.097709 43 C px + 390 0.094929 39 C s 404 -0.094929 40 C s + 450 -0.094929 45 C s 464 0.094929 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.760867D-01 Symmetry=b3u + MO Center= 2.1D-09, -4.6D-10, -4.6D-23, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173547 3 C px 21 -0.173547 4 C px - 835 -0.173547 81 C px 849 0.173547 82 C px - - Vector 167 Occ=2.000000D+00 E=-4.379703D-01 Symmetry=b3g - MO Center= 1.8D-15, -4.5D-11, 5.1D-14, r^2= 6.5D+01 + 264 0.144038 28 N s 598 -0.144038 57 N s + 366 0.121259 37 N s 380 0.121259 38 N s + 482 -0.121259 47 N s 496 -0.121259 48 N s + 260 0.118977 28 N s 594 -0.118977 57 N s + 390 -0.116944 39 C s 404 -0.116944 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.734753D-01 Symmetry=ag + MO Center= -5.6D-08, -1.6D-10, 4.2D-14, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.127617 9 C pz 83 -0.127617 10 C pz - 777 0.127617 75 C pz 791 -0.127617 76 C pz - 277 -0.123002 29 C pz 291 0.123002 30 C pz - 569 -0.123002 55 C pz 583 0.123002 56 C pz - - Vector 168 Occ=2.000000D+00 E=-4.331940D-01 Symmetry=b1g - MO Center= 8.4D-09, 2.1D-11, 4.8D-12, r^2= 1.0D+01 + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079399 31 C py 318 0.079399 32 C py + 540 -0.079399 53 C py 554 0.079399 54 C py + 228 -0.078687 24 C s 242 -0.078687 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.730821D-01 Symmetry=b3u + MO Center= 5.6D-08, 1.7D-10, -5.1D-23, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.272082 37 N py 378 0.272082 38 N py - 480 -0.272082 47 N py 494 -0.272082 48 N py - 368 0.201781 37 N py 382 0.201781 38 N py - 484 -0.201781 47 N py 498 -0.201781 48 N py - - Vector 169 Occ=2.000000D+00 E=-4.316220D-01 Symmetry=au - MO Center= 9.8D-11, -4.6D-11, -4.9D-12, r^2= 6.4D+01 + 336 0.086705 35 C py 350 -0.086705 36 C py + 508 -0.086705 49 C py 522 0.086705 50 C py + 66 0.075235 9 C s 80 0.075235 10 C s + 228 0.075382 24 C s 242 0.075382 25 C s + 612 -0.075382 60 C s 626 -0.075382 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.626086D-01 Symmetry=b2u + MO Center= -2.6D-09, 1.6D-10, -4.6D-23, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.133921 37 N pz 379 -0.133921 38 N pz - 481 -0.133921 47 N pz 495 0.133921 48 N pz - 69 0.131479 9 C pz 83 -0.131479 10 C pz - 777 -0.131479 75 C pz 791 0.131479 76 C pz - - Vector 170 Occ=2.000000D+00 E=-4.306202D-01 Symmetry=b2u - MO Center= -8.5D-09, -2.2D-11, -1.8D-13, r^2= 1.0D+01 + 302 0.080855 31 C s 316 -0.080855 32 C s + 538 0.080855 53 C s 552 -0.080855 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075209 24 C px 243 0.075209 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.465732D-01 Symmetry=b1g + MO Center= 3.6D-10, -3.5D-10, -1.1D-13, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.273687 37 N py 378 0.273687 38 N py - 480 0.273687 47 N py 494 0.273687 48 N py - 368 0.199291 37 N py 382 0.199291 38 N py - 484 0.199291 47 N py 498 0.199291 48 N py - - Vector 171 Occ=2.000000D+00 E=-4.227072D-01 Symmetry=b1u - MO Center= -1.4D-10, 1.7D-11, -5.2D-13, r^2= 2.2D+01 + 262 0.103846 28 N py 596 -0.103846 57 N py + 363 -0.100792 37 N px 377 0.100792 38 N px + 479 -0.100792 47 N px 493 0.100792 48 N px + 421 0.095572 42 C px 435 -0.095572 43 C px + 302 -0.085633 31 C s 316 0.085633 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.293343D-01 Symmetry=ag + MO Center= -5.6D-11, -4.2D-12, 4.3D-24, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160682 35 C pz 351 -0.160682 36 C pz - 509 -0.160682 49 C pz 523 -0.160682 50 C pz - - Vector 172 Occ=2.000000D+00 E=-3.972805D-01 Symmetry=ag - MO Center= 4.5D-08, 2.1D-11, 6.6D-14, r^2= 2.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174939 39 C py 406 -0.174939 40 C py + 452 0.174939 45 C py 466 -0.174939 46 C py + 420 -0.159728 42 C s 434 -0.159728 43 C s + 424 -0.119483 42 C s 438 -0.119483 43 C s + 417 -0.100723 41 H s 447 -0.100723 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.104886D-01 Symmetry=ag + MO Center= -3.3D-09, -8.5D-11, -4.5D-13, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324053 28 N px 595 -0.324053 57 N px - 265 0.241421 28 N px 599 -0.241421 57 N px - - Vector 173 Occ=2.000000D+00 E=-3.946881D-01 Symmetry=b3u - MO Center= -4.6D-08, -4.2D-12, -1.9D-13, r^2= 2.8D+01 + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160586 20 N py 188 -0.160586 21 N py + 670 0.160586 64 N py 684 -0.160586 65 N py + 167 0.094998 18 H s 169 0.094998 19 H s + 695 0.094998 66 H s 697 0.094998 67 H s + 142 -0.079443 16 C py 156 0.079443 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.100982D-01 Symmetry=b3u + MO Center= 2.9D-09, 5.7D-10, -2.9D-13, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321340 28 N px 595 0.321340 57 N px - 265 0.240636 28 N px 599 0.240636 57 N px - - Vector 174 Occ=2.000000D+00 E=-3.862466D-01 Symmetry=b2g - MO Center= 1.6D-10, 5.3D-11, 1.8D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144740 14 C pz 129 0.144740 15 C pz - 231 -0.145128 24 C pz 245 -0.145128 25 C pz - 615 0.145128 60 C pz 629 0.145128 61 C pz - 731 -0.144740 70 C pz 745 -0.144740 71 C pz - - Vector 175 Occ=2.000000D+00 E=-3.842512D-01 Symmetry=b3g - MO Center= -1.9D-09, 2.3D-10, -1.6D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133506 31 C pz 319 -0.133506 32 C pz - 541 0.133506 53 C pz 555 -0.133506 54 C pz - 41 0.129638 7 C pz 55 -0.129638 8 C pz - 805 0.129638 77 C pz 819 -0.129638 78 C pz - 69 0.122899 9 C pz 83 -0.122899 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.824710D-01 Symmetry=b1u - MO Center= -3.3D-10, -2.9D-10, 3.1D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160922 28 N pz 597 0.160922 57 N pz - - Vector 177 Occ=2.000000D+00 E=-3.755541D-01 Symmetry=au - MO Center= 2.2D-09, 9.0D-11, 4.7D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129470 7 C pz 55 -0.129470 8 C pz - 805 -0.129470 77 C pz 819 0.129470 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126747 29 C pz 291 -0.126747 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.730200D-01 Symmetry=b3u - MO Center= -7.8D-11, 6.3D-12, -1.2D-14, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349197 11 N px 761 0.349197 74 N px - 99 0.252146 11 N px 765 0.252146 74 N px - 98 0.151738 11 N s 764 -0.151738 74 N s - - Vector 179 Occ=2.000000D+00 E=-3.730183D-01 Symmetry=ag - MO Center= -8.6D-13, -3.6D-11, 1.8D-12, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349186 11 N px 761 -0.349186 74 N px - 99 0.252088 11 N px 765 -0.252088 74 N px - 98 0.151779 11 N s 764 0.151779 74 N s - - Vector 180 Occ=2.000000D+00 E=-3.696265D-01 Symmetry=b2g - MO Center= -6.6D-09, 2.5D-09, 1.4D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189361 20 N pz 189 0.189361 21 N pz - 671 -0.189361 64 N pz 685 -0.189361 65 N pz - 143 -0.168973 16 C pz 157 -0.168973 17 C pz - 703 0.168973 68 C pz 717 0.168973 69 C pz - 203 -0.164077 22 C pz 217 -0.164077 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.690949D-01 Symmetry=b1u - MO Center= 6.5D-09, 5.9D-09, -2.0D-12, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191772 20 N pz 189 0.191772 21 N pz - 671 0.191772 64 N pz 685 0.191772 65 N pz - 143 -0.171847 16 C pz 157 -0.171847 17 C pz - 703 -0.171847 68 C pz 717 -0.171847 69 C pz - 203 -0.158241 22 C pz 217 -0.158241 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.681869D-01 Symmetry=b3g - MO Center= -9.0D-11, -6.0D-09, 5.6D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.195966 20 N pz 189 -0.195966 21 N pz - 671 0.195966 64 N pz 685 -0.195966 65 N pz - 143 -0.167745 16 C pz 157 0.167745 17 C pz - 703 -0.167745 68 C pz 717 0.167745 69 C pz - 203 -0.165497 22 C pz 217 0.165497 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.678650D-01 Symmetry=au - MO Center= 1.4D-10, -2.7D-09, 1.7D-12, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206170 20 N pz 189 -0.206170 21 N pz - 671 -0.206170 64 N pz 685 0.206170 65 N pz - 179 0.164042 20 N pz 193 -0.164042 21 N pz - 675 -0.164042 64 N pz 689 0.164042 65 N pz - 143 -0.155917 16 C pz 157 0.155917 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.477448D-01 Symmetry=b3u - MO Center= 3.9D-10, -1.2D-11, 1.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214295 37 N py 378 -0.214295 38 N py - 480 -0.214295 47 N py 494 0.214295 48 N py - 368 0.170824 37 N py 382 -0.170824 38 N py - 484 -0.170824 47 N py 498 0.170824 48 N py - 336 -0.161322 35 C py 350 0.161322 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.471159D-01 Symmetry=ag - MO Center= 3.0D-11, 7.3D-11, 2.1D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211062 37 N py 378 -0.211062 38 N py - 480 0.211062 47 N py 494 -0.211062 48 N py - 368 0.169586 37 N py 382 -0.169586 38 N py - 484 0.169586 47 N py 498 -0.169586 48 N py - 336 -0.154210 35 C py 350 0.154210 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.424160D-01 Symmetry=b2g - MO Center= 4.3D-08, 3.7D-12, -1.3D-12, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247143 11 N pz 763 0.247143 74 N pz - 9 0.225711 3 C pz 23 0.225711 4 C pz - 837 -0.225711 81 C pz 851 -0.225711 82 C pz - 101 -0.186570 11 N pz 767 0.186570 74 N pz - 13 0.167462 3 C pz 27 0.167462 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.421649D-01 Symmetry=b1u - MO Center= -4.3D-08, 3.4D-11, -8.4D-13, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.251991 11 N pz 763 0.251991 74 N pz - 9 -0.226726 3 C pz 23 -0.226726 4 C pz - 837 -0.226726 81 C pz 851 -0.226726 82 C pz - 101 0.190081 11 N pz 767 0.190081 74 N pz - 13 -0.168412 3 C pz 27 -0.168412 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.350941D-01 Symmetry=b2g - MO Center= -3.2D-09, 8.8D-10, -1.1D-10, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222362 39 C pz 407 0.222362 40 C pz - 453 -0.222362 45 C pz 467 -0.222362 46 C pz - 337 -0.178039 35 C pz 351 -0.178039 36 C pz - 509 0.178039 49 C pz 523 0.178039 50 C pz - 263 0.174856 28 N pz 597 -0.174856 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.240147D-01 Symmetry=b3g - MO Center= -4.1D-10, -3.0D-11, -1.3D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275350 42 C pz 437 -0.275350 43 C pz - 427 0.209831 42 C pz 441 -0.209831 43 C pz - - Vector 190 Occ=2.000000D+00 E=-2.656534D-01 Symmetry=b1u - MO Center= 1.5D-08, 4.8D-11, -2.1D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167500 29 C pz 291 0.167500 30 C pz - 569 0.167500 55 C pz 583 0.167500 56 C pz - 263 -0.160146 28 N pz 597 -0.160146 57 N pz - 69 0.155301 9 C pz 83 0.155301 10 C pz - 777 0.155301 75 C pz 791 0.155301 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.652584D-01 Symmetry=b2g - MO Center= -1.5D-08, 8.1D-11, -1.7D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168432 29 C pz 291 0.168432 30 C pz - 569 -0.168432 55 C pz 583 -0.168432 56 C pz - 69 0.156044 9 C pz 83 0.156044 10 C pz - 777 -0.156044 75 C pz 791 -0.156044 76 C pz - 263 -0.150698 28 N pz 597 0.150698 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.621971D-01 Symmetry=au - MO Center= 7.8D-08, -5.1D-09, -3.0D-11, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147512 7 C pz 55 -0.147512 8 C pz - 805 -0.147512 77 C pz 819 0.147512 78 C pz - 115 -0.142034 14 C pz 129 0.142034 15 C pz - 731 0.142035 70 C pz 745 -0.142035 71 C pz - 305 -0.138030 31 C pz 319 0.138030 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.548651D-01 Symmetry=b3g - MO Center= -8.0D-08, -3.5D-11, -2.1D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139672 7 C pz 55 -0.139672 8 C pz - 805 0.139672 77 C pz 819 -0.139672 78 C pz - 115 -0.137521 14 C pz 129 0.137521 15 C pz - 305 -0.137459 31 C pz 319 0.137459 32 C pz - 541 -0.137459 53 C pz 555 0.137459 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.478708D-02 Symmetry=b1u - MO Center= 1.9D-09, -6.8D-13, 1.8D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185986 28 N pz 597 0.185986 57 N pz - 267 0.184563 28 N pz 601 0.184563 57 N pz - 365 0.151769 37 N pz 379 0.151769 38 N pz - 481 0.151769 47 N pz 495 0.151769 48 N pz - - Vector 195 Occ=0.000000D+00 E=-4.291094D-02 Symmetry=b2g - MO Center= 2.4D-11, 4.5D-09, -1.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.148903 28 N pz 267 0.149642 28 N pz - 597 -0.148903 57 N pz 601 -0.149642 57 N pz - 73 0.143779 9 C pz 87 0.143779 10 C pz - 781 -0.143779 75 C pz 795 -0.143779 76 C pz - 69 0.140674 9 C pz 83 0.140674 10 C pz - - Vector 196 Occ=0.000000D+00 E=-3.959685D-02 Symmetry=au - MO Center= 1.3D-09, -1.0D-10, -6.5D-12, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.124033 20 N pz 193 -0.124033 21 N pz - 675 -0.124033 64 N pz 689 0.124033 65 N pz - 305 0.120669 31 C pz 319 -0.120669 32 C pz - 541 -0.120669 53 C pz 555 0.120669 54 C pz - 309 0.115667 31 C pz 323 -0.115667 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.056882D-02 Symmetry=b3g - MO Center= -4.7D-10, 7.8D-11, -6.2D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137361 31 C pz 309 0.136934 31 C pz - 319 -0.137361 32 C pz 323 -0.136934 32 C pz - 541 0.137361 53 C pz 545 0.136934 53 C pz - 555 -0.137361 54 C pz 559 -0.136934 54 C pz - 179 0.130547 20 N pz 193 -0.130547 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.727960D-02 Symmetry=b1u - MO Center= 1.7D-09, -8.2D-11, -6.0D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152969 42 C pz 441 -0.152969 43 C pz - - Vector 199 Occ=0.000000D+00 E= 2.132407D-02 Symmetry=b2g - MO Center= -4.8D-10, -4.1D-11, -1.5D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265890 37 N pz 383 0.265890 38 N pz - 485 -0.265890 47 N pz 499 -0.265890 48 N pz - 365 0.249501 37 N pz 379 0.249501 38 N pz - 481 -0.249501 47 N pz 495 -0.249501 48 N pz - - Vector 200 Occ=0.000000D+00 E= 3.760369D-02 Symmetry=au - MO Center= 2.2D-10, -5.6D-10, 1.1D-13, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197454 39 C pz 411 -0.197454 40 C pz - 457 -0.197454 45 C pz 471 0.197454 46 C pz - 393 0.173635 39 C pz 407 -0.173635 40 C pz - 453 -0.173635 45 C pz 467 0.173635 46 C pz - 341 -0.162901 35 C pz 355 0.162901 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.764030D-02 Symmetry=b3g - MO Center= 2.5D-08, 8.4D-09, 5.2D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163764 22 C pz 221 0.163764 23 C pz - 647 -0.163764 62 C pz 661 0.163764 63 C pz - 147 0.154433 16 C pz 161 -0.154433 17 C pz - 707 0.154433 68 C pz 721 -0.154433 69 C pz - 13 0.151856 3 C pz 27 -0.151856 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.949908D-02 Symmetry=au - MO Center= -2.8D-08, 5.6D-09, 1.7D-10, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247829 39 C pz 411 -0.247829 40 C pz - 457 -0.247829 45 C pz 471 0.247829 46 C pz - 393 0.207747 39 C pz 407 -0.207747 40 C pz - 453 -0.207747 45 C pz 467 0.207747 46 C pz - 309 0.173437 31 C pz 323 -0.173437 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.320184D-02 Symmetry=b1u - MO Center= 2.0D-10, -5.0D-10, 3.6D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451400 42 C pz 441 0.451400 43 C pz - 423 0.296351 42 C pz 437 0.296351 43 C pz - 397 -0.272185 39 C pz 411 -0.272185 40 C pz - 457 -0.272185 45 C pz 471 -0.272185 46 C pz - 393 -0.191294 39 C pz 407 -0.191294 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.255122D-01 Symmetry=b1u - MO Center= 4.3D-08, -5.1D-11, -8.9D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204408 24 C pz 249 0.204408 25 C pz - 619 0.204408 60 C pz 633 0.204408 61 C pz - 119 0.202617 14 C pz 133 0.202617 15 C pz - 735 0.202617 70 C pz 749 0.202617 71 C pz - 179 -0.194119 20 N pz 193 -0.194119 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.257045D-01 Symmetry=b2g - MO Center= -4.3D-08, 5.3D-10, -1.4D-12, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204460 14 C pz 133 0.204460 15 C pz - 235 0.205305 24 C pz 249 0.205305 25 C pz - 619 -0.205305 60 C pz 633 -0.205305 61 C pz - 735 -0.204460 70 C pz 749 -0.204460 71 C pz - 179 -0.195343 20 N pz 193 -0.195343 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.533426D-01 Symmetry=b1u - MO Center= 3.1D-10, -8.3D-09, -1.7D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.293031 22 C pz 221 -0.293031 23 C pz - 647 -0.293031 62 C pz 661 -0.293031 63 C pz - 147 0.290922 16 C pz 161 0.290922 17 C pz - 707 0.290922 68 C pz 721 0.290922 69 C pz - 143 0.170878 16 C pz 157 0.170878 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.534680D-01 Symmetry=b3g - MO Center= 5.9D-10, 4.8D-10, 8.7D-12, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.321205 3 C pz 27 -0.321205 4 C pz - 841 0.321205 81 C pz 855 -0.321205 82 C pz - 9 0.192962 3 C pz 23 -0.192962 4 C pz - 837 0.192962 81 C pz 851 -0.192962 82 C pz - 119 0.177319 14 C pz 133 -0.177319 15 C pz - - Vector 208 Occ=0.000000D+00 E= 1.535250D-01 Symmetry=b2g - MO Center= -2.7D-10, -5.9D-09, -2.0D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294221 22 C pz 221 -0.294221 23 C pz - 647 0.294221 62 C pz 661 0.294221 63 C pz - 147 0.290395 16 C pz 161 0.290395 17 C pz - 707 -0.290395 68 C pz 721 -0.290395 69 C pz - 203 -0.171838 22 C pz 217 -0.171838 23 C pz - - Vector 209 Occ=0.000000D+00 E= 1.583838D-01 Symmetry=au - MO Center= -3.6D-09, 5.3D-11, 1.1D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358436 3 C pz 27 -0.358436 4 C pz - 841 -0.358436 81 C pz 855 0.358436 82 C pz - 9 0.214072 3 C pz 23 -0.214072 4 C pz - 837 -0.214072 81 C pz 851 0.214072 82 C pz - 147 -0.202087 16 C pz 161 0.202087 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.696003D-01 Symmetry=b3g - MO Center= 5.4D-09, 1.1D-10, 1.7D-12, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251090 22 C pz 221 -0.251090 23 C pz - 647 0.251090 62 C pz 661 -0.251090 63 C pz - 147 -0.219414 16 C pz 161 0.219414 17 C pz - 707 -0.219414 68 C pz 721 0.219414 69 C pz - 341 -0.215763 35 C pz 355 0.215763 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.773837D-01 Symmetry=ag - MO Center= -4.6D-12, -1.7D-11, -6.5D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483791 18 H s 170 0.483791 19 H s - 696 0.483791 66 H s 698 0.483791 67 H s - 34 0.352980 5 H s 36 0.352980 6 H s - 830 0.352980 79 H s 832 0.352980 80 H s - 176 -0.334626 20 N s 190 -0.334626 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.774486D-01 Symmetry=b3u - MO Center= -5.2D-12, -6.8D-12, -7.2D-13, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.480146 18 H s 170 0.480146 19 H s - 696 -0.480146 66 H s 698 -0.480146 67 H s - 34 0.355967 5 H s 36 0.355967 6 H s - 830 -0.355967 79 H s 832 -0.355967 80 H s - 176 -0.332841 20 N s 190 -0.332841 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.913989D-01 Symmetry=au - MO Center= -2.0D-09, 4.2D-10, 3.3D-12, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328827 24 C pz 249 -0.328827 25 C pz - 619 -0.328827 60 C pz 633 0.328827 61 C pz - 207 -0.289111 22 C pz 221 0.289111 23 C pz - 647 0.289111 62 C pz 661 -0.289111 63 C pz - 281 -0.261786 29 C pz 295 0.261786 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.956010D-01 Symmetry=ag - MO Center= -8.6D-12, 1.1D-12, -6.4D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.461393 5 H s 36 0.461393 6 H s - 830 0.461393 79 H s 832 0.461393 80 H s - 418 -0.440594 41 H s 448 -0.440594 44 H s - 168 -0.414688 18 H s 170 -0.414688 19 H s - 696 -0.414688 66 H s 698 -0.414688 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.982282D-01 Symmetry=b3u - MO Center= 1.3D-11, 2.9D-12, 7.6D-15, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.583509 5 H s 36 0.583509 6 H s - 830 -0.583509 79 H s 832 -0.583509 80 H s - 168 -0.470439 18 H s 170 -0.470439 19 H s - 696 0.470439 66 H s 698 0.470439 67 H s - 70 -0.443986 9 C s 84 -0.443986 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.994778D-01 Symmetry=b2u - MO Center= -3.6D-08, 1.5D-09, 4.9D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.508194 5 H s 36 -0.508194 6 H s - 830 0.508194 79 H s 832 -0.508194 80 H s - 330 0.485126 33 H s 332 -0.485126 34 H s - 534 0.485126 51 H s 536 -0.485126 52 H s - 108 0.448374 12 H s 110 -0.448374 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.996173D-01 Symmetry=b1g - MO Center= 3.6D-08, 1.5D-12, 1.4D-11, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.512440 5 H s 36 -0.512440 6 H s - 830 -0.512440 79 H s 832 0.512440 80 H s - 330 0.480389 33 H s 332 -0.480389 34 H s - 534 -0.480389 51 H s 536 0.480389 52 H s - 108 0.451756 12 H s 110 -0.451756 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.058823D-01 Symmetry=ag - MO Center= 2.9D-08, -2.9D-09, -8.7D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.666072 41 H s 448 0.666072 44 H s - 34 0.467481 5 H s 36 0.467481 6 H s - 830 0.467481 79 H s 832 0.467481 80 H s - 424 -0.425837 42 C s 438 -0.425837 43 C s - 330 -0.419811 33 H s 332 -0.419811 34 H s - - Vector 219 Occ=0.000000D+00 E= 2.107255D-01 Symmetry=b3g - MO Center= 4.3D-09, 4.6D-10, 1.2D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236771 29 C pz 295 -0.236771 30 C pz - 573 0.236771 55 C pz 587 -0.236771 56 C pz - 235 -0.213519 24 C pz 249 0.213519 25 C pz - 619 -0.213519 60 C pz 633 0.213519 61 C pz - 309 -0.210460 31 C pz 323 0.210460 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.116230D-01 Symmetry=b3u - MO Center= -7.8D-08, -5.3D-09, 1.2D-12, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.735938 33 H s 332 0.735938 34 H s - 534 -0.735938 51 H s 536 -0.735938 52 H s - 279 -0.400114 29 C px 293 -0.400114 30 C px - 571 -0.400114 55 C px 585 -0.400114 56 C px - 256 0.392981 26 H s 258 0.392981 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.185205D-01 Symmetry=au - MO Center= -2.1D-09, 6.5D-11, -4.6D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335149 9 C pz 87 -0.335149 10 C pz - 781 -0.335149 75 C pz 795 0.335149 76 C pz - 119 -0.310260 14 C pz 133 0.310260 15 C pz - 735 0.310260 70 C pz 749 -0.310260 71 C pz - 45 -0.299580 7 C pz 59 0.299580 8 C pz - - Vector 222 Occ=0.000000D+00 E= 2.186306D-01 Symmetry=ag - MO Center= 4.9D-08, 5.8D-09, 3.0D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.869877 41 H s 448 0.869877 44 H s - 330 0.524095 33 H s 332 0.524095 34 H s - 534 0.524095 51 H s 536 0.524095 52 H s - 424 -0.494817 42 C s 438 -0.494817 43 C s - 426 0.479417 42 C py 440 -0.479417 43 C py - - Vector 223 Occ=0.000000D+00 E= 2.225472D-01 Symmetry=b3g - MO Center= 7.6D-10, 4.8D-11, -5.0D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270094 9 C pz 87 -0.270094 10 C pz - 781 0.270094 75 C pz 795 -0.270094 76 C pz - 119 -0.257711 14 C pz 133 0.257711 15 C pz - 735 -0.257711 70 C pz 749 0.257711 71 C pz - 45 -0.234046 7 C pz 59 0.234046 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.261985D-01 Symmetry=b2u - MO Center= 5.3D-12, -7.4D-09, -4.9D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.942351 41 H s 448 -0.942351 44 H s - 426 0.915381 42 C py 440 0.915381 43 C py - 395 -0.588667 39 C px 409 0.588667 40 C px - 455 0.588667 45 C px 469 -0.588667 46 C px - 34 -0.579725 5 H s 36 0.579725 6 H s - - Vector 225 Occ=0.000000D+00 E= 2.278468D-01 Symmetry=b1g - MO Center= 4.5D-08, 1.4D-08, -3.6D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.698633 5 H s 36 -0.698633 6 H s - 830 -0.698633 79 H s 832 0.698633 80 H s - 330 -0.569861 33 H s 332 0.569861 34 H s - 534 0.569861 51 H s 536 -0.569861 52 H s - 256 -0.470315 26 H s 258 0.470315 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.314015D-01 Symmetry=b2u - MO Center= -5.2D-08, 1.3D-08, 3.3D-12, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.341511 41 H s 448 -1.341511 44 H s - 426 1.267518 42 C py 440 1.267518 43 C py - 395 -0.751543 39 C px 409 0.751543 40 C px - 455 0.751543 45 C px 469 -0.751543 46 C px - 394 -0.610029 39 C s 408 0.610029 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.339733D-01 Symmetry=b1u - MO Center= 1.4D-08, -6.1D-10, 7.9D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.359549 7 C pz 59 0.359549 8 C pz - 809 0.359549 77 C pz 823 0.359549 78 C pz - 73 -0.335891 9 C pz 87 -0.335891 10 C pz - 781 -0.335891 75 C pz 795 -0.335891 76 C pz - 101 -0.311345 11 N pz 767 -0.311345 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.339936D-01 Symmetry=b2g - MO Center= -1.4D-08, -1.9D-10, 1.5D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.362054 7 C pz 59 0.362054 8 C pz - 809 -0.362054 77 C pz 823 -0.362054 78 C pz - 73 -0.338678 9 C pz 87 -0.338678 10 C pz - 781 0.338678 75 C pz 795 0.338678 76 C pz - 101 -0.313584 11 N pz 767 0.313584 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.351109D-01 Symmetry=b3u - MO Center= -1.7D-09, -7.3D-09, -5.9D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.703926 12 H s 110 0.703926 13 H s - 756 -0.703926 72 H s 758 -0.703926 73 H s - 2 -0.609526 1 H s 4 -0.609526 2 H s - 862 0.609526 83 H s 864 0.609526 84 H s - 144 -0.538173 16 C s 158 -0.538173 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.354997D-01 Symmetry=ag - MO Center= -4.3D-10, -7.3D-09, -5.0D-12, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.707482 12 H s 110 0.707482 13 H s - 756 0.707482 72 H s 758 0.707482 73 H s - 2 -0.601884 1 H s 4 -0.601884 2 H s - 862 -0.601884 83 H s 864 -0.601884 84 H s - 144 -0.549614 16 C s 158 -0.549614 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.367511D-01 Symmetry=b1u - MO Center= 7.9D-09, -2.1D-10, 5.3D-13, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.352060 31 C pz 323 -0.352060 32 C pz - 545 -0.352060 53 C pz 559 -0.352060 54 C pz - 281 0.337410 29 C pz 295 0.337410 30 C pz - 573 0.337410 55 C pz 587 0.337410 56 C pz - 267 0.298052 28 N pz 601 0.298052 57 N pz - - Vector 232 Occ=0.000000D+00 E= 2.368509D-01 Symmetry=b1g - MO Center= 6.5D-09, 2.1D-10, -1.3D-12, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.682731 12 H s 110 -0.682731 13 H s - 756 -0.682731 72 H s 758 0.682731 73 H s - 144 -0.579694 16 C s 158 0.579694 17 C s - 704 0.579694 68 C s 718 -0.579694 69 C s - 330 -0.553552 33 H s 332 0.553552 34 H s - - Vector 233 Occ=0.000000D+00 E= 2.371766D-01 Symmetry=b2g - MO Center= -7.7D-09, 8.2D-12, 2.0D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355483 31 C pz 323 -0.355483 32 C pz - 545 0.355483 53 C pz 559 0.355483 54 C pz - 281 0.338802 29 C pz 295 0.338802 30 C pz - 573 -0.338802 55 C pz 587 -0.338802 56 C pz - 267 0.300476 28 N pz 601 -0.300476 57 N pz - - Vector 234 Occ=0.000000D+00 E= 2.373714D-01 Symmetry=b2u - MO Center= 9.6D-10, -7.1D-10, -2.2D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658998 12 H s 110 -0.658998 13 H s - 756 0.658998 72 H s 758 -0.658998 73 H s - 144 -0.553645 16 C s 158 0.553645 17 C s - 704 -0.553645 68 C s 718 0.553645 69 C s - 330 -0.546630 33 H s 332 0.546630 34 H s - - Vector 235 Occ=0.000000D+00 E= 2.541271D-01 Symmetry=b3u - MO Center= -7.4D-11, -1.0D-09, -6.2D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.789962 26 H s 258 0.789962 27 H s - 608 -0.789962 58 H s 610 -0.789962 59 H s - 204 -0.587606 22 C s 218 -0.587606 23 C s - 644 0.587606 62 C s 658 0.587606 63 C s - 2 0.483505 1 H s 4 0.483505 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.545181D-01 Symmetry=ag - MO Center= -1.7D-10, -1.4D-09, -2.2D-12, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.777068 26 H s 258 0.777068 27 H s - 608 0.777068 58 H s 610 0.777068 59 H s - 204 -0.600610 22 C s 218 -0.600610 23 C s - 644 -0.600610 62 C s 658 -0.600610 63 C s - 2 0.487523 1 H s 4 0.487523 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.605774D-01 Symmetry=au - MO Center= -5.4D-10, -1.1D-10, 3.1D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410296 35 C pz 355 -0.410296 36 C pz - 513 -0.410296 49 C pz 527 0.410296 50 C pz - 369 -0.264058 37 N pz 383 0.264058 38 N pz - 485 0.264058 47 N pz 499 -0.264058 48 N pz - 309 -0.255936 31 C pz 323 0.255936 32 C pz - - Vector 238 Occ=0.000000D+00 E= 2.607777D-01 Symmetry=b2u - MO Center= -1.3D-09, -1.1D-10, -1.5D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.750920 26 H s 258 -0.750920 27 H s - 608 0.750920 58 H s 610 -0.750920 59 H s - 2 0.730891 1 H s 4 -0.730891 2 H s - 862 0.730891 83 H s 864 -0.730891 84 H s - 11 0.540649 3 C px 25 -0.540649 4 C px - - Vector 239 Occ=0.000000D+00 E= 2.610531D-01 Symmetry=b1g - MO Center= 4.2D-10, 1.6D-10, 7.1D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.745432 1 H s 4 -0.745432 2 H s - 256 0.747545 26 H s 258 -0.747545 27 H s - 608 -0.747545 58 H s 610 0.747545 59 H s - 862 -0.745432 83 H s 864 0.745432 84 H s - 11 0.547273 3 C px 25 -0.547273 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.670503D-01 Symmetry=b3u - MO Center= 1.8D-10, -5.9D-10, -1.4D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.811952 12 H s 110 0.811952 13 H s - 756 -0.811952 72 H s 758 -0.811952 73 H s - 256 -0.556966 26 H s 258 -0.556966 27 H s - 608 0.556966 58 H s 610 0.556966 59 H s - 10 -0.530964 3 C s 24 -0.530964 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.673180D-01 Symmetry=ag - MO Center= -8.0D-11, -3.4D-11, 3.0D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.802030 12 H s 110 0.802030 13 H s - 756 0.802030 72 H s 758 0.802030 73 H s - 256 -0.623547 26 H s 258 -0.623547 27 H s - 608 -0.623547 58 H s 610 -0.623547 59 H s - 10 -0.514970 3 C s 24 -0.514970 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.686291D-01 Symmetry=b3u - MO Center= -5.7D-09, -5.1D-10, 7.1D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.869544 37 N s 380 0.869544 38 N s - 482 -0.869544 47 N s 496 -0.869544 48 N s - 232 -0.622729 24 C s 246 -0.622729 25 C s - 616 0.622729 60 C s 630 0.622729 61 C s - 339 -0.494436 35 C px 353 -0.494436 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.728215D-01 Symmetry=b2u - MO Center= -1.4D-10, -2.1D-10, 2.7D-12, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.811853 1 H s 4 -0.811853 2 H s - 862 0.811853 83 H s 864 -0.811853 84 H s - 12 0.534233 3 C py 26 0.534233 4 C py - 840 0.534233 81 C py 854 0.534233 82 C py - 108 0.529531 12 H s 110 -0.529531 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.729738D-01 Symmetry=b1g - MO Center= 3.0D-10, 1.3D-09, -1.3D-12, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.797985 1 H s 4 -0.797985 2 H s - 862 -0.797985 83 H s 864 0.797985 84 H s - 108 0.541341 12 H s 110 -0.541341 13 H s - 756 -0.541341 72 H s 758 0.541341 73 H s - 12 0.532630 3 C py 26 0.532630 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.833324D-01 Symmetry=ag - MO Center= 6.4D-09, 1.2D-11, 1.1D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012511 37 N s 380 1.012511 38 N s - 482 1.012511 47 N s 496 1.012511 48 N s - 232 -0.772515 24 C s 246 -0.772515 25 C s - 616 -0.772515 60 C s 630 -0.772515 61 C s - 418 -0.757072 41 H s 448 -0.757072 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.957321D-01 Symmetry=b1g - MO Center= 3.4D-11, 5.3D-10, -9.9D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819415 24 C s 246 -0.819415 25 C s - 616 -0.819415 60 C s 630 0.819415 61 C s - 394 0.754552 39 C s 408 -0.754552 40 C s - 454 -0.754552 45 C s 468 0.754552 46 C s - 116 0.745752 14 C s 130 -0.745752 15 C s - - Vector 247 Occ=0.000000D+00 E= 2.966309D-01 Symmetry=b2u - MO Center= -9.7D-11, -1.3D-10, 3.9D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.837171 14 C s 130 -0.837171 15 C s - 732 0.837171 70 C s 746 -0.837171 71 C s - 232 0.770964 24 C s 246 -0.770964 25 C s - 616 0.770964 60 C s 630 -0.770964 61 C s - 306 -0.645707 31 C s 320 0.645707 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.028583D-01 Symmetry=b3g - MO Center= -2.9D-11, 6.0D-13, 2.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470226 39 C pz 411 -0.470226 40 C pz - 457 0.470226 45 C pz 471 -0.470226 46 C pz - 427 -0.464633 42 C pz 441 0.464633 43 C pz - 393 0.301101 39 C pz 407 -0.301101 40 C pz - 453 0.301101 45 C pz 467 -0.301101 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.049783D-01 Symmetry=b3u - MO Center= 1.1D-10, -1.0D-10, 1.4D-12, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092475 7 C s 56 1.092475 8 C s - 806 -1.092475 77 C s 820 -1.092475 78 C s - 116 -0.964880 14 C s 130 -0.964880 15 C s - 732 0.964880 70 C s 746 0.964880 71 C s - 145 -0.569395 16 C px 159 -0.569395 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.057127D-01 Symmetry=ag - MO Center= 8.8D-10, -2.2D-09, 9.7D-13, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127863 7 C s 56 1.127863 8 C s - 806 1.127863 77 C s 820 1.127863 78 C s - 116 -1.030656 14 C s 130 -1.030656 15 C s - 732 -1.030656 70 C s 746 -1.030656 71 C s - 72 -0.570070 9 C py 86 0.570070 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.088897D-01 Symmetry=b1g - MO Center= 2.7D-09, -8.0D-10, 2.7D-11, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.917585 14 C s 130 -0.917585 15 C s - 732 -0.917585 70 C s 746 0.917585 71 C s - 394 -0.807123 39 C s 408 0.807123 40 C s - 454 0.807123 45 C s 468 -0.807123 46 C s - 425 -0.635634 42 C px 439 0.635634 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.117553D-01 Symmetry=b2u - MO Center= 3.6D-09, 6.1D-09, 3.3D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.850328 24 C s 246 -0.850328 25 C s - 616 0.850328 60 C s 630 -0.850328 61 C s - 116 -0.751352 14 C s 130 0.751352 15 C s - 732 -0.751352 70 C s 746 0.751352 71 C s - 205 -0.656958 22 C px 219 0.656958 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.131139D-01 Symmetry=b3u - MO Center= 1.7D-08, -1.3D-08, 3.5D-12, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.758720 31 C s 320 0.758720 32 C s - 542 -0.758720 53 C s 556 -0.758720 54 C s - 232 -0.645739 24 C s 246 -0.645739 25 C s - 616 0.645739 60 C s 630 0.645739 61 C s - 176 0.538840 20 N s 190 0.538840 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.149096D-01 Symmetry=ag - MO Center= -2.4D-08, -9.1D-11, 3.4D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.730391 31 C s 320 0.730391 32 C s - 542 0.730391 53 C s 556 0.730391 54 C s - 232 -0.557093 24 C s 246 -0.557093 25 C s - 616 -0.557093 60 C s 630 -0.557093 61 C s - 366 -0.505054 37 N s 380 -0.505054 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.174969D-01 Symmetry=b1g - MO Center= 5.0D-08, 6.5D-09, 1.7D-11, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.843484 42 C px 439 -0.843484 43 C px - 232 -0.718583 24 C s 246 0.718583 25 C s - 616 0.718583 60 C s 630 -0.718583 61 C s - 394 0.696534 39 C s 408 -0.696534 40 C s - 454 -0.696534 45 C s 468 0.696534 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.226353D-01 Symmetry=b2u - MO Center= -5.4D-08, -4.1D-10, 5.0D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590685 7 C s 56 -0.590685 8 C s - 806 0.590685 77 C s 820 -0.590685 78 C s - 71 0.560933 9 C px 85 -0.560933 10 C px - 779 -0.560933 75 C px 793 0.560933 76 C px - 278 -0.557944 29 C s 292 0.557944 30 C s - - Vector 257 Occ=0.000000D+00 E= 3.345501D-01 Symmetry=b1g - MO Center= 4.4D-10, 1.8D-09, 1.6D-11, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.712812 22 C s 218 -0.712812 23 C s - 644 -0.712812 62 C s 658 0.712812 63 C s - 12 0.708365 3 C py 26 0.708365 4 C py - 840 -0.708365 81 C py 854 -0.708365 82 C py - 42 0.659489 7 C s 56 -0.659489 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.350608D-01 Symmetry=b2u - MO Center= -1.9D-09, -1.7D-09, -1.7D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.717810 22 C s 218 -0.717810 23 C s - 644 0.717810 62 C s 658 -0.717810 63 C s - 176 -0.624102 20 N s 190 0.624102 21 N s - 672 -0.624102 64 N s 686 0.624102 65 N s - 338 0.592171 35 C s 352 -0.592171 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.353920D-01 Symmetry=ag - MO Center= 2.2D-09, 6.1D-11, 4.7D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.800622 42 C s 438 0.800622 43 C s - 394 -0.581138 39 C s 408 -0.581138 40 C s - 454 -0.581138 45 C s 468 -0.581138 46 C s - 338 -0.547644 35 C s 352 -0.547644 36 C s - 510 -0.547644 49 C s 524 -0.547644 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.400872D-01 Symmetry=b3u - MO Center= 2.1D-10, -3.1D-10, 3.9D-12, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.645770 9 C s 84 0.645770 10 C s - 778 -0.645770 75 C s 792 -0.645770 76 C s - 116 -0.630310 14 C s 130 -0.630310 15 C s - 732 0.630310 70 C s 746 0.630310 71 C s - 232 -0.534747 24 C s 246 -0.534747 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.465228D-01 Symmetry=ag - MO Center= 2.2D-09, 4.9D-11, 2.4D-14, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.873063 11 N s 764 0.873063 74 N s - 116 0.672214 14 C s 130 0.672214 15 C s - 732 0.672214 70 C s 746 0.672214 71 C s - 70 -0.583637 9 C s 84 -0.583637 10 C s - 778 -0.583637 75 C s 792 -0.583637 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.485197D-01 Symmetry=b1g - MO Center= 2.8D-11, 7.2D-10, -8.9D-12, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101289 42 C px 439 -1.101289 43 C px - 394 0.813532 39 C s 408 -0.813532 40 C s - 454 -0.813532 45 C s 468 0.813532 46 C s - 395 0.635461 39 C px 409 -0.635461 40 C px - 455 0.635461 45 C px 469 -0.635461 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.501798D-01 Symmetry=b3u - MO Center= 3.2D-09, 5.5D-10, 2.3D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.857001 28 N s 598 0.857001 57 N s - 98 0.813182 11 N s 764 -0.813182 74 N s - 307 -0.528234 31 C px 321 -0.528234 32 C px - 543 -0.528234 53 C px 557 -0.528234 54 C px - 330 -0.489672 33 H s 332 -0.489672 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.612708D-01 Symmetry=b2u - MO Center= -2.4D-09, -2.8D-10, 9.6D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.015322 35 C s 352 -1.015322 36 C s - 510 1.015322 49 C s 524 -1.015322 50 C s - 232 -0.621675 24 C s 246 0.621675 25 C s - 616 -0.621675 60 C s 630 0.621675 61 C s - 396 -0.600851 39 C py 410 -0.600851 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.652721D-01 Symmetry=b3u - MO Center= 2.8D-10, 1.3D-09, -3.1D-12, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.017877 7 C s 56 1.017877 8 C s - 806 -1.017877 77 C s 820 -1.017877 78 C s - 232 -0.861771 24 C s 246 -0.861771 25 C s - 616 0.861771 60 C s 630 0.861771 61 C s - 116 -0.734979 14 C s 130 -0.734979 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.666818D-01 Symmetry=ag - MO Center= -2.7D-09, -1.9D-10, -2.2D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.018440 7 C s 56 1.018440 8 C s - 806 1.018440 77 C s 820 1.018440 78 C s - 232 -0.890185 24 C s 246 -0.890185 25 C s - 616 -0.890185 60 C s 630 -0.890185 61 C s - 116 -0.727806 14 C s 130 -0.727806 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.694370D-01 Symmetry=b2u - MO Center= -6.8D-08, 6.8D-10, -1.2D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.706386 14 C px 131 -0.706386 15 C px - 733 -0.706386 70 C px 747 0.706386 71 C px - 176 -0.650719 20 N s 190 0.650719 21 N s - 672 -0.650719 64 N s 686 0.650719 65 N s - 12 0.618178 3 C py 26 0.618178 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.709512D-01 Symmetry=b1g - MO Center= 8.1D-08, -4.3D-10, 5.6D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708616 18 H s 170 -0.708616 19 H s - 696 -0.708616 66 H s 698 0.708616 67 H s - 425 0.625623 42 C px 439 -0.625623 43 C px - 279 -0.492573 29 C px 293 0.492573 30 C px - 571 -0.492573 55 C px 585 0.492573 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.810516D-01 Symmetry=b1g - MO Center= -1.3D-08, -6.6D-11, 6.8D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032934 24 C s 246 -1.032934 25 C s - 616 -1.032934 60 C s 630 1.032934 61 C s - 204 -0.611411 22 C s 218 0.611411 23 C s - 308 0.612541 31 C py 322 0.612541 32 C py - 544 -0.612541 53 C py 558 -0.612541 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.947127D-01 Symmetry=ag - MO Center= -6.4D-10, 1.6D-10, 5.5D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.787807 28 N s 598 1.787807 57 N s - 308 -1.134598 31 C py 322 1.134598 32 C py - 544 -1.134598 53 C py 558 1.134598 54 C py - 98 -0.934550 11 N s 764 -0.934550 74 N s - 306 -0.871433 31 C s 320 -0.871433 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.957942D-01 Symmetry=b3u - MO Center= 2.3D-10, 1.7D-09, 1.2D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.058391 39 C s 408 1.058391 40 C s - 454 -1.058391 45 C s 468 -1.058391 46 C s - 425 0.919243 42 C px 439 0.919243 43 C px - 98 -0.891311 11 N s 764 0.891311 74 N s - 264 0.859149 28 N s 598 -0.859149 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.971460D-01 Symmetry=b2u - MO Center= 3.3D-08, -1.9D-08, -1.1D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.008694 14 C s 130 -1.008694 15 C s - 732 1.008694 70 C s 746 -1.008694 71 C s - 338 0.896658 35 C s 352 -0.896658 36 C s - 510 0.896658 49 C s 524 -0.896658 50 C s - 144 -0.804154 16 C s 158 0.804154 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.040316D-01 Symmetry=b3u - MO Center= 3.1D-10, -2.5D-10, 5.7D-12, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.962582 28 N s 598 -1.962582 57 N s - 306 -1.023000 31 C s 320 -1.023000 32 C s - 542 1.023000 53 C s 556 1.023000 54 C s - 308 -0.990519 31 C py 322 0.990519 32 C py - 544 0.990519 53 C py 558 -0.990519 54 C py - - Vector 274 Occ=0.000000D+00 E= 4.042122D-01 Symmetry=ag - MO Center= -3.5D-10, 1.8D-08, -5.7D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.660742 28 N s 598 1.660742 57 N s - 98 1.076554 11 N s 764 1.076554 74 N s - 42 -1.018024 7 C s 56 -1.018024 8 C s - 806 -1.018024 77 C s 820 -1.018024 78 C s - 232 -1.006594 24 C s 246 -1.006594 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.084010D-01 Symmetry=b1g - MO Center= -1.8D-08, 1.6D-08, -5.5D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.079439 16 C s 158 1.079439 17 C s - 704 1.079439 68 C s 718 -1.079439 69 C s - 116 1.060608 14 C s 130 -1.060608 15 C s - 732 -1.060608 70 C s 746 1.060608 71 C s - 338 0.974603 35 C s 352 -0.974603 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.107073D-01 Symmetry=b3u - MO Center= 2.6D-11, -1.6D-08, 8.8D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.336540 42 C px 439 1.336540 43 C px - 394 1.195527 39 C s 408 1.195527 40 C s - 454 -1.195527 45 C s 468 -1.195527 46 C s - 366 -0.960139 37 N s 380 -0.960139 38 N s - 482 0.960139 47 N s 496 0.960139 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.188123D-01 Symmetry=ag - MO Center= 9.2D-10, 4.1D-10, -5.3D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.007065 42 C py 440 -1.007065 43 C py - 424 0.803851 42 C s 438 0.803851 43 C s - 395 -0.756081 39 C px 409 -0.756081 40 C px - 455 0.756081 45 C px 469 0.756081 46 C px - 418 0.724785 41 H s 448 0.724785 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.190883D-01 Symmetry=b2u - MO Center= -2.2D-08, -5.6D-10, 6.0D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.229075 35 C px 353 -1.229075 36 C px - 366 -1.232561 37 N s 380 1.232561 38 N s - 482 -1.232561 47 N s 496 1.232561 48 N s - 511 -1.229075 49 C px 525 1.229075 50 C px - 204 -1.015390 22 C s 218 1.015390 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.350276D-01 Symmetry=b3u - MO Center= 1.2D-10, 1.7D-09, -9.8D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.419554 28 N s 598 -1.419554 57 N s - 308 -1.354957 31 C py 322 1.354957 32 C py - 544 1.354957 53 C py 558 -1.354957 54 C py - 233 -1.153633 24 C px 247 -1.153633 25 C px - 617 -1.153633 60 C px 631 -1.153633 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.378361D-01 Symmetry=b1g - MO Center= -6.0D-08, 7.5D-10, 2.4D-11, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.953625 37 N s 380 -1.953625 38 N s - 482 -1.953625 47 N s 496 1.953625 48 N s - 339 -1.619869 35 C px 353 1.619869 36 C px - 511 -1.619869 49 C px 525 1.619869 50 C px - 278 -1.173278 29 C s 292 1.173278 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.400514D-01 Symmetry=b2u - MO Center= 6.7D-08, 7.1D-10, 5.1D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.326759 42 C s 438 -1.326759 43 C s - 278 1.175898 29 C s 292 -1.175898 30 C s - 570 1.175898 55 C s 584 -1.175898 56 C s - 366 -1.136483 37 N s 380 1.136483 38 N s - 482 -1.136483 47 N s 496 1.136483 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.482359D-01 Symmetry=ag - MO Center= -1.7D-10, -4.3D-10, 4.5D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.029597 24 C px 247 1.029597 25 C px - 617 -1.029597 60 C px 631 -1.029597 61 C px - 308 0.883113 31 C py 322 -0.883113 32 C py - 544 0.883113 53 C py 558 -0.883113 54 C py - 117 0.849987 14 C px 131 0.849987 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.617578D-01 Symmetry=b2u - MO Center= 6.0D-09, 1.8D-11, -1.0D-11, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.777386 42 C s 438 -1.777386 43 C s - 339 1.380212 35 C px 353 -1.380212 36 C px - 511 -1.380212 49 C px 525 1.380212 50 C px - 366 -1.317835 37 N s 380 1.317835 38 N s - 482 -1.317835 47 N s 496 1.317835 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.667806D-01 Symmetry=b3u - MO Center= -1.3D-10, -9.1D-10, 1.6D-11, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.694116 39 C s 408 1.694116 40 C s - 454 -1.694116 45 C s 468 -1.694116 46 C s - 425 1.358974 42 C px 439 1.358974 43 C px - 338 -0.785444 35 C s 352 -0.785444 36 C s - 510 0.785444 49 C s 524 0.785444 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.701907D-01 Symmetry=b1g - MO Center= -1.2D-08, 3.4D-10, -5.6D-11, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.089902 35 C px 353 -1.089902 36 C px - 511 1.089902 49 C px 525 -1.089902 50 C px - 233 0.930893 24 C px 247 -0.930893 25 C px - 617 0.930893 60 C px 631 -0.930893 61 C px - 366 -0.921942 37 N s 380 0.921942 38 N s - - Vector 286 Occ=0.000000D+00 E= 4.767760D-01 Symmetry=ag - MO Center= 1.7D-10, 9.4D-11, -3.1D-13, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.063142 9 C s 84 1.063142 10 C s - 778 1.063142 75 C s 792 1.063142 76 C s - 424 0.945659 42 C s 438 0.945659 43 C s - 306 -0.903019 31 C s 320 -0.903019 32 C s - 542 -0.903019 53 C s 556 -0.903019 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.826232D-01 Symmetry=b2u - MO Center= 4.9D-11, 1.9D-11, 9.9D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.613667 37 N s 380 -1.613667 38 N s - 482 1.613667 47 N s 496 -1.613667 48 N s - 424 -1.409127 42 C s 438 1.409127 43 C s - 306 -1.339174 31 C s 320 1.339174 32 C s - 542 -1.339174 53 C s 556 1.339174 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.833373D-01 Symmetry=b1g - MO Center= -2.8D-09, -1.5D-10, -1.3D-11, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.148617 35 C s 352 1.148617 36 C s - 510 1.148617 49 C s 524 -1.148617 50 C s - 306 -1.074338 31 C s 320 1.074338 32 C s - 542 1.074338 53 C s 556 -1.074338 54 C s - 70 1.058975 9 C s 84 -1.058975 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.849634D-01 Symmetry=b3u - MO Center= 4.3D-11, 8.0D-10, -1.2D-12, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325292 9 C s 84 1.325292 10 C s - 778 -1.325292 75 C s 792 -1.325292 76 C s - 394 -1.114256 39 C s 408 -1.114256 40 C s - 454 1.114256 45 C s 468 1.114256 46 C s - 117 0.977179 14 C px 131 0.977179 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.851436D-01 Symmetry=ag - MO Center= 3.5D-10, 1.3D-10, -7.2D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.137829 42 C s 438 1.137829 43 C s - 116 0.884619 14 C s 130 0.884619 15 C s - 732 0.884619 70 C s 746 0.884619 71 C s - 70 -0.852979 9 C s 84 -0.852979 10 C s - 778 -0.852979 75 C s 792 -0.852979 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.995211D-01 Symmetry=b1g - MO Center= -4.4D-10, 4.0D-10, -5.2D-11, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074966 42 C px 439 -1.074966 43 C px - 395 1.050126 39 C px 409 -1.050126 40 C px - 455 1.050126 45 C px 469 -1.050126 46 C px - 306 -0.915784 31 C s 320 0.915784 32 C s - 542 0.915784 53 C s 556 -0.915784 54 C s - - Vector 292 Occ=0.000000D+00 E= 4.995259D-01 Symmetry=b3u - MO Center= 1.1D-10, -2.3D-09, -4.0D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.657966 29 C s 292 1.657966 30 C s - 570 -1.657966 55 C s 584 -1.657966 56 C s - 308 1.293685 31 C py 322 -1.293685 32 C py - 544 -1.293685 53 C py 558 1.293685 54 C py - 98 -1.272382 11 N s 764 1.272382 74 N s - - Vector 293 Occ=0.000000D+00 E= 5.034206D-01 Symmetry=b2u - MO Center= 7.2D-09, -8.3D-11, -1.4D-12, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.145628 35 C s 352 -1.145628 36 C s - 510 1.145628 49 C s 524 -1.145628 50 C s - 10 0.857916 3 C s 24 -0.857916 4 C s - 838 0.857916 81 C s 852 -0.857916 82 C s - 233 -0.816869 24 C px 247 0.816869 25 C px - + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158777 20 N py 188 -0.158777 21 N py + 670 -0.158777 64 N py 684 0.158777 65 N py + 167 0.094449 18 H s 169 0.094449 19 H s + 695 -0.094449 66 H s 697 -0.094449 67 H s + 142 -0.080140 16 C py 156 0.080140 17 C py - center of mass - -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 + Vector 100 Occ=2.000000D+00 E=-7.066650D-01 Symmetry=b2u + MO Center= -2.0D-09, -2.0D-10, 4.7D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091128 16 C s 154 0.091128 17 C s + 230 -0.090978 24 C py 244 -0.090978 25 C py + 614 -0.090978 60 C py 628 -0.090978 61 C py + 700 -0.091128 68 C s 714 0.091128 69 C s + 424 0.085241 42 C s 438 -0.085241 43 C s - moments of inertia (a.u.) - ------------------ - 14339.845545355523 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887376 0.000000000000 - 0.000000000000 0.000000000000 160271.171286242810 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -145.252993 -38269.364389 -38269.364389 76393.475784 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -185.469043 -3955.497077 -3955.497077 7725.525112 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -250.868335 -125.434168 -125.434168 0.000000 - - int_init: cando_txs set to always be F - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - CAM-Becke88 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 101 Occ=2.000000D+00 E=-7.026315D-01 Symmetry=b1g + MO Center= 5.6D-08, -3.7D-10, -7.9D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121710 20 N py 188 0.121710 21 N py + 670 -0.121710 64 N py 684 -0.121710 65 N py + 200 0.102306 22 C s 214 -0.102306 23 C s + 640 -0.102306 62 C s 654 0.102306 63 C s + 204 0.086208 22 C s 218 -0.086208 23 C s - solvent accessible surface - -------------------------- + Vector 102 Occ=2.000000D+00 E=-7.016908D-01 Symmetry=b2u + MO Center= -5.1D-08, 3.9D-10, -1.4D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161891 20 N py 188 0.161891 21 N py + 670 0.161891 64 N py 684 0.161891 65 N py + 178 0.096595 20 N py 192 0.096595 21 N py + 674 0.096595 64 N py 688 0.096595 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 412.758 angstrom**3 - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + Vector 103 Occ=2.000000D+00 E=-6.951054D-01 Symmetry=b3u + MO Center= 1.5D-10, 4.6D-10, -3.6D-23, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112231 20 N px 187 0.112231 21 N px + 669 0.112231 64 N px 683 0.112231 65 N px + 230 0.093967 24 C py 244 -0.093967 25 C py + 614 -0.093967 60 C py 628 0.093967 61 C py + 114 -0.090154 14 C py 128 0.090154 15 C py - - Memory Information - ------------------ - Available GA space size is 110099723112 doubles - Available MA space size is 170355020 doubles - Length of a trial vector is 129503 - Estimated peak GA usage is 2624200854 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 1 193 194 b2u -0.255 -0.055 5.444 - 2 1 192 194 b1g -0.262 -0.055 5.644 - 3 1 191 194 b3u -0.265 -0.055 5.727 - 4 1 190 194 ag -0.266 -0.055 5.738 - 5 1 193 195 b1g -0.255 -0.043 5.768 --------------------------------------------------------- + Vector 104 Occ=2.000000D+00 E=-6.950333D-01 Symmetry=b1g + MO Center= -2.5D-09, -2.9D-10, 1.9D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122171 20 N py 188 0.122171 21 N py + 670 -0.122171 64 N py 684 -0.122171 65 N py + 173 0.098047 20 N px 187 -0.098047 21 N px + 669 0.098047 64 N px 683 -0.098047 65 N px + 140 0.094497 16 C s 154 -0.094497 17 C s - Entering Davidson iterations - Restricted singlet excited states + Vector 105 Occ=2.000000D+00 E=-6.925539D-01 Symmetry=ag + MO Center= -2.1D-08, 3.0D-10, -2.0D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146821 20 N px 187 0.146821 21 N px + 669 -0.146821 64 N px 683 -0.146821 65 N px + 230 0.108881 24 C py 244 -0.108881 25 C py + 614 0.108881 60 C py 628 -0.108881 61 C py + 114 -0.105199 14 C py 128 0.105199 15 C py - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 15.0 - 2 15 0 0.13E+00 0.40E-01 25.3 - 3 25 0 0.88E-01 0.15E-01 25.5 - 4 35 0 0.58E-01 0.82E-02 25.5 - 5 45 0 0.45E-01 0.59E-02 25.3 - 6 55 0 0.26E-01 0.25E-02 25.5 - 7 65 0 0.15E-01 0.65E-03 25.2 - 8 75 0 0.80E-02 0.23E-03 25.5 - 9 84 1 0.20E-02 0.37E-04 23.6 - 10 92 1 0.78E-03 0.33E-05 21.6 - 11 98 3 0.29E-03 0.54E-06 17.6 - 12 101 4 0.12E-03 0.82E-07 14.2 - 13 102 5 0.64E-04 0.73E-08 12.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2419.325150100372 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072191777 a.u. 1.9644 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.93425 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.04201 - - Occ. 174 b2g --- Virt. 200 au 0.06245 X - Occ. 175 b3g --- Virt. 204 b1u -0.05775 X - Occ. 176 b1u --- Virt. 201 b3g 0.07026 X - Occ. 177 au --- Virt. 205 b2g -0.06300 X - Occ. 189 b3g --- Virt. 198 b1u -0.08175 X - Occ. 190 b1u --- Virt. 197 b3g 0.42926 X - Occ. 190 b1u --- Virt. 197 b3g 0.12517 Y - Occ. 191 b2g --- Virt. 196 au 0.44983 X - Occ. 191 b2g --- Virt. 196 au 0.12509 Y - Occ. 191 b2g --- Virt. 202 au 0.05059 X - Occ. 192 au --- Virt. 195 b2g 0.52176 X - Occ. 192 au --- Virt. 195 b2g 0.10365 Y - Occ. 193 b3g --- Virt. 194 b1u 0.54390 X - Occ. 193 b3g --- Virt. 194 b1u 0.08074 Y - Occ. 193 b3g --- Virt. 198 b1u -0.23618 X - Occ. 193 b3g --- Virt. 198 b1u -0.06547 Y - ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072652153 a.u. 1.9770 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 12.10220 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 201 b3g -0.07245 X - Occ. 175 b3g --- Virt. 205 b2g 0.05818 X - Occ. 176 b1u --- Virt. 200 au -0.05825 X - Occ. 177 au --- Virt. 204 b1u 0.06324 X - Occ. 189 b3g --- Virt. 195 b2g -0.08123 X - Occ. 190 b1u --- Virt. 196 au -0.45341 X - Occ. 190 b1u --- Virt. 196 au -0.12489 Y - Occ. 190 b1u --- Virt. 200 au -0.05230 X - Occ. 190 b1u --- Virt. 202 au -0.05235 X - Occ. 191 b2g --- Virt. 197 b3g -0.43484 X - Occ. 191 b2g --- Virt. 197 b3g -0.12530 Y - Occ. 192 au --- Virt. 194 b1u -0.49844 X - Occ. 192 au --- Virt. 194 b1u -0.08249 Y - Occ. 192 au --- Virt. 198 b1u 0.25404 X - Occ. 192 au --- Virt. 198 b1u 0.06669 Y - Occ. 193 b3g --- Virt. 195 b2g -0.54980 X - Occ. 193 b3g --- Virt. 195 b2g -0.10337 Y - ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084362472 a.u. 2.2956 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.61136 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.02102 - - Occ. 177 au --- Virt. 201 b3g -0.06590 X - Occ. 189 b3g --- Virt. 196 au -0.05781 X - Occ. 189 b3g --- Virt. 200 au -0.06400 X - Occ. 190 b1u --- Virt. 195 b2g 0.48698 X - Occ. 190 b1u --- Virt. 195 b2g 0.07447 Y - Occ. 191 b2g --- Virt. 194 b1u 0.46876 X - Occ. 191 b2g --- Virt. 194 b1u 0.05897 Y - Occ. 191 b2g --- Virt. 198 b1u -0.23045 X - Occ. 192 au --- Virt. 197 b3g -0.45982 X - Occ. 192 au --- Virt. 197 b3g -0.09267 Y - Occ. 193 b3g --- Virt. 196 au -0.52433 X - Occ. 193 b3g --- Virt. 196 au -0.09194 Y - ---------------------------------------------------------------------------- - Root 4 singlet ag 0.085034811 a.u. 2.3139 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 1.98837 XY 0.00000 XZ -0.00000 - Transition Moments YY -1.23090 YZ 0.00000 ZZ 0.00766 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 205 b2g -0.05073 X - Occ. 175 b3g --- Virt. 201 b3g -0.06090 X - Occ. 177 au --- Virt. 200 au -0.06112 X - Occ. 189 b3g --- Virt. 197 b3g -0.08605 X - Occ. 190 b1u --- Virt. 194 b1u 0.48213 X - Occ. 190 b1u --- Virt. 194 b1u 0.05615 Y - Occ. 190 b1u --- Virt. 198 b1u -0.23632 X - Occ. 191 b2g --- Virt. 195 b2g 0.50577 X - Occ. 191 b2g --- Virt. 195 b2g 0.07284 Y - Occ. 192 au --- Virt. 196 au -0.48235 X - Occ. 192 au --- Virt. 196 au -0.09289 Y - Occ. 193 b3g --- Virt. 197 b3g -0.46416 X - Occ. 193 b3g --- Virt. 197 b3g -0.08972 Y - ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113698174 a.u. 3.0939 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -1.36304 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.14083 - - Occ. 177 au --- Virt. 199 b2g 0.07489 X - Occ. 188 b2g --- Virt. 196 au -0.09840 X - Occ. 188 b2g --- Virt. 200 au 0.08401 X - Occ. 189 b3g --- Virt. 194 b1u 0.27671 X - Occ. 189 b3g --- Virt. 198 b1u 0.18332 X - Occ. 190 b1u --- Virt. 197 b3g 0.24245 X - Occ. 191 b2g --- Virt. 196 au 0.25118 X - Occ. 192 au --- Virt. 195 b2g 0.05308 Y - Occ. 192 au --- Virt. 199 b2g -0.22004 X - Occ. 193 b3g --- Virt. 194 b1u -0.63562 X - Occ. 193 b3g --- Virt. 194 b1u 0.05150 Y - Occ. 193 b3g --- Virt. 198 b1u -0.52685 X - - Target root = 1 - Target symmetry = none - Ground state energy = -2419.325150100372 - Excitation energy = 0.072191776940 - Excited state energy = -2419.252958323433 - - fn_civecs: - ./perm/p2ta-vem.civecs_singlet - - - - - CI vectors are stored in ./perm/p2ta-vem.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./perm/p2ta-vem.civecs_singlet - - - - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 106 Occ=2.000000D+00 E=-6.884244D-01 Symmetry=b3u + MO Center= 7.6D-09, -7.9D-10, -2.0D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101229 24 C px 243 0.101229 25 C px + 613 0.101229 60 C px 627 0.101229 61 C px + 67 0.089642 9 C px 81 0.089642 10 C px + 775 0.089642 75 C px 789 0.089642 76 C px + 173 -0.088884 20 N px 187 -0.088884 21 N px - solvent accessible surface - -------------------------- + Vector 107 Occ=2.000000D+00 E=-6.871196D-01 Symmetry=b2u + MO Center= 1.8D-09, -4.1D-10, -3.2D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.138900 29 C s 292 -0.138901 30 C s + 570 0.138900 55 C s 584 -0.138900 56 C s + 173 -0.134911 20 N px 187 0.134911 21 N px + 669 0.134911 64 N px 683 -0.134911 65 N px + 70 -0.124610 9 C s 84 0.124610 10 C s - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 412.758 angstrom**3 - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + Vector 108 Occ=2.000000D+00 E=-6.858503D-01 Symmetry=b1g + MO Center= -2.2D-09, 7.2D-10, 2.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.144863 29 C s 292 -0.144863 30 C s + 570 -0.144863 55 C s 584 0.144863 56 C s + 262 0.126380 28 N py 596 -0.126380 57 N py + 70 -0.125559 9 C s 84 0.125559 10 C s + 778 0.125559 75 C s 792 -0.125559 76 C s - int_init: cando_txs set to always be F - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 1038.4s wall: 1176.6s - -TDDFT Energy Check( 1) = 0.07219177698280 + Vector 109 Occ=2.000000D+00 E=-6.840313D-01 Symmetry=ag + MO Center= 1.3D-08, -1.5D-10, 6.0D-23, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097839 35 C py 350 -0.097839 36 C py + 508 0.097839 49 C py 522 -0.097839 50 C py + 229 0.095420 24 C px 243 0.095420 25 C px + 613 -0.095420 60 C px 627 -0.095420 61 C px + 174 0.081364 20 N py 188 -0.081364 21 N py + Vector 110 Occ=2.000000D+00 E=-6.746403D-01 Symmetry=b2u + MO Center= -1.4D-09, -4.2D-11, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151607 28 N py 596 0.151607 57 N py + 424 0.148540 42 C s 438 -0.148540 43 C s + 363 -0.125871 37 N px 377 0.125871 38 N px + 479 0.125871 47 N px 493 -0.125871 48 N px + 303 0.091501 31 C px 317 -0.091501 32 C px -Iterative solution of linear equations - No. of variables 129503 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 1266.5 + Vector 111 Occ=2.000000D+00 E=-6.643696D-01 Symmetry=ag + MO Center= -3.9D-10, 1.1D-10, -8.5D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201344 37 N px 377 0.201344 38 N px + 479 -0.201344 47 N px 493 -0.201344 48 N px + 391 -0.136823 39 C px 405 -0.136823 40 C px + 451 0.136823 45 C px 465 0.136823 46 C px + 335 -0.118739 35 C px 349 -0.118739 36 C px + Vector 112 Occ=2.000000D+00 E=-6.573721D-01 Symmetry=b1g + MO Center= 1.2D-09, 2.9D-10, -7.0D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182438 11 N py 762 -0.182438 74 N py + 39 -0.125635 7 C px 53 0.125635 8 C px + 803 -0.125635 77 C px 817 0.125635 78 C px + 6 0.094440 3 C s 20 -0.094440 4 C s + 834 -0.094440 81 C s 848 0.094440 82 C s - iter nsub residual time - ---- ------ -------- --------- - 1 1 4.14D-03 1284.3 - 2 2 1.86D-03 1302.7 - 3 3 1.47D-03 1321.6 - 4 4 1.17D-03 1340.8 - 5 5 4.99D-04 1360.4 - 6 6 3.12D-04 1379.8 - 7 7 1.23D-04 1400.1 - 8 8 3.34D-05 1420.6 - 9 9 1.59D-05 1441.3 - 10 10 5.58D-06 1462.1 - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - Dipole Moment X -0.00000 Y 0.00000 Z 0.00000 - - No. of electrons (tr(P*S)): 0.3860000E+03 - + Vector 113 Occ=2.000000D+00 E=-6.561221D-01 Symmetry=b2u + MO Center= -1.2D-10, 4.5D-10, 5.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173444 11 N py 762 0.173444 74 N py + 39 -0.120588 7 C px 53 0.120588 8 C px + 803 0.120588 77 C px 817 -0.120588 78 C px + 6 0.092928 3 C s 20 -0.092928 4 C s + 834 0.092928 81 C s 848 -0.092928 82 C s - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + Vector 114 Occ=2.000000D+00 E=-6.515090D-01 Symmetry=b3u + MO Center= 1.8D-09, 1.2D-11, 8.9D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.188017 39 C py 406 -0.188017 40 C py + 452 -0.188017 45 C py 466 0.188017 46 C py + 366 -0.105785 37 N s 380 -0.105785 38 N s + 482 0.105785 47 N s 496 0.105785 48 N s + 421 0.104360 42 C px 435 0.104360 43 C px - excitation spectrum data: GS = initial state, ES = final state - iteration #1 - (1) GS equilibrium total free energy = -2419.3240621124 - (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) - (3) GSRF ES total free energy = -2419.2518703355 - (4) GSRF ES polarization free energy = -0.0462187479 ( -1.2577 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) - (6) cGSRF ES total free energy = -2419.2518983903 - (7) cGSRF ES polarization free energy = -0.0462468028 ( -1.2584 eV) - (8) fast polarization component of (7) = -0.0237344940 ( -0.6458 eV) - (9) 1/2 * delV * delQdyn term = -0.0000280548 ( -0.0008 eV) - (10) cGSRF excitation energy (6) - (1) = 0.0721637221 ( 1.9637 eV) - - TDDFT Gradient time cpu: 337.0s wall: 445.9s - - NWChem DFT Module - ----------------- - - + Vector 115 Occ=2.000000D+00 E=-6.231345D-01 Symmetry=b1g + MO Center= -2.7D-10, -1.4D-10, -1.0D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186282 28 N py 596 -0.186282 57 N py + 303 0.143312 31 C px 317 -0.143312 32 C px + 539 0.143312 53 C px 553 -0.143312 54 C px + 421 -0.106027 42 C px 435 0.106027 43 C px + 275 0.097270 29 C px 289 -0.097270 30 C px + Vector 116 Occ=2.000000D+00 E=-6.231208D-01 Symmetry=ag + MO Center= -6.1D-10, -3.3D-12, -8.9D-26, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122745 3 C px 21 0.122745 4 C px + 835 -0.122745 81 C px 849 -0.122745 82 C px + 98 -0.107033 11 N s 764 -0.107033 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d + Vector 117 Occ=2.000000D+00 E=-6.224536D-01 Symmetry=b3u + MO Center= -3.0D-09, 3.5D-10, 3.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118785 3 C px 21 0.118785 4 C px + 835 0.118785 81 C px 849 0.118785 82 C px + 336 0.108642 35 C py 350 -0.108642 36 C py + 508 -0.108642 49 C py 522 0.108642 50 C py + 98 -0.102645 11 N s 764 0.102645 74 N s + Vector 118 Occ=2.000000D+00 E=-6.099159D-01 Symmetry=b3u + MO Center= -8.7D-12, 5.0D-11, 1.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152805 3 C px 21 0.152805 4 C px + 835 0.152805 81 C px 849 0.152805 82 C px + 98 -0.089943 11 N s 764 0.089943 74 N s + 1 -0.088418 1 H s 3 -0.088418 2 H s + 861 0.088418 83 H s 863 0.088418 84 H s - Symmetry analysis of basis - -------------------------- - - ag 165 - au 55 - b1g 151 - b1u 61 - b2g 59 - b2u 157 - b3g 57 - b3u 159 - - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 119 Occ=2.000000D+00 E=-6.096236D-01 Symmetry=ag + MO Center= 3.0D-09, 1.2D-11, 8.8D-22, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151365 3 C px 21 0.151365 4 C px + 835 -0.151365 81 C px 849 -0.151365 82 C px + 68 -0.093452 9 C py 82 0.093452 10 C py + 776 -0.093452 75 C py 790 0.093452 76 C py + 1 -0.088400 1 H s 3 -0.088400 2 H s - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 46.83 - charge screening approach = 2 - screen = (eps-1)/(eps ) = 0.97864 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 + Vector 120 Occ=2.000000D+00 E=-6.074941D-01 Symmetry=b2u + MO Center= -9.3D-11, 3.2D-10, -2.6D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133777 28 N py 596 0.133777 57 N py + 275 0.121549 29 C px 289 -0.121549 30 C px + 567 -0.121549 55 C px 581 0.121549 56 C px + 70 0.114718 9 C s 84 -0.114718 10 C s + 778 0.114718 75 C s 792 -0.114718 76 C s - solvent accessible surface - -------------------------- + Vector 121 Occ=2.000000D+00 E=-5.883284D-01 Symmetry=b1g + MO Center= 5.1D-10, -9.2D-11, -1.2D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121403 29 C s 292 -0.121403 30 C s + 570 -0.121403 55 C s 584 0.121403 56 C s + 338 -0.116748 35 C s 352 0.116748 36 C s + 510 0.116748 49 C s 524 -0.116748 50 C s + 421 0.111097 42 C px 435 -0.111097 43 C px - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 412.758 angstrom**3 - ...... end of -cosmo- initialization ...... + Vector 122 Occ=2.000000D+00 E=-5.878753D-01 Symmetry=b3u + MO Center= 2.2D-10, 2.7D-11, 5.2D-23, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131019 39 C px 405 -0.131019 40 C px + 451 -0.131019 45 C px 465 -0.131019 46 C px + 363 0.127561 37 N px 377 0.127561 38 N px + 479 0.127561 47 N px 493 0.127561 48 N px + 276 0.124287 29 C py 290 -0.124287 30 C py + Vector 123 Occ=2.000000D+00 E=-5.864585D-01 Symmetry=b1u + MO Center= -2.3D-10, -7.1D-12, -3.8D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141519 37 N pz 379 0.141519 38 N pz + 481 0.141519 47 N pz 495 0.141519 48 N pz + 337 0.140482 35 C pz 351 0.140482 36 C pz + 509 0.140482 49 C pz 523 0.140482 50 C pz + 393 0.130427 39 C pz 407 0.130427 40 C pz - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + Vector 124 Occ=2.000000D+00 E=-5.859709D-01 Symmetry=ag + MO Center= 1.1D-09, 1.1D-10, 4.7D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140415 29 C py 290 -0.140415 30 C py + 568 0.140415 55 C py 582 -0.140415 56 C py + 304 -0.110534 31 C py 318 0.110534 32 C py + 424 0.110512 42 C s 438 0.110512 43 C s + 540 -0.110534 53 C py 554 0.110534 54 C py - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 84 - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 864 - number of shells: 400 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-Becke88 Exchange Functional 1.000 - Lee-Yang-Parr Correlation Functional 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 14.0 434 - C 0.70 49 14.0 434 - N 0.65 49 14.0 434 - Grid pruning is: on - Number of quadrature shells: 4012 - 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 100 iters 100 iters + Vector 125 Occ=2.000000D+00 E=-5.759621D-01 Symmetry=b2g + MO Center= 7.0D-10, -1.9D-11, -2.0D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153389 35 C pz 351 0.153389 36 C pz + 509 -0.153389 49 C pz 523 -0.153389 50 C pz + 365 0.129895 37 N pz 379 0.129895 38 N pz + 481 -0.129895 47 N pz 495 -0.129895 48 N pz + 263 0.115282 28 N pz 305 0.114866 31 C pz - - 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 + Vector 126 Occ=2.000000D+00 E=-5.631170D-01 Symmetry=b2u + MO Center= 2.6D-09, 2.3D-10, 1.0D-11, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149929 42 C s 438 -0.149929 43 C s + 335 0.135329 35 C px 349 -0.135329 36 C px + 507 -0.135329 49 C px 521 0.135329 50 C px + 303 -0.130301 31 C px 317 0.130301 32 C px + 539 0.130301 53 C px 553 -0.130301 54 C px + Vector 127 Occ=2.000000D+00 E=-5.610554D-01 Symmetry=b3u + MO Center= 1.3D-10, -1.8D-11, 2.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096265 16 C py 156 0.096265 17 C py + 702 0.096265 68 C py 716 -0.096265 69 C py + 67 0.092835 9 C px 81 0.092835 10 C px + 275 -0.092884 29 C px 289 -0.092884 30 C px + 567 -0.092884 55 C px 581 -0.092884 56 C px - Loading old vectors from job with title : + Vector 128 Occ=2.000000D+00 E=-5.604391D-01 Symmetry=ag + MO Center= 2.4D-09, 1.3D-09, -1.8D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113256 16 C py 156 -0.113256 17 C py + 702 0.113256 68 C py 716 -0.113256 69 C py + 174 0.095584 20 N py 188 -0.095584 21 N py + 670 0.095584 64 N py 684 -0.095584 65 N py + 114 -0.091983 14 C py 128 0.091983 15 C py + Vector 129 Occ=2.000000D+00 E=-5.562390D-01 Symmetry=b1u + MO Center= -4.7D-10, -4.1D-10, 3.6D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152139 20 N pz 189 0.152139 21 N pz + 671 0.152139 64 N pz 685 0.152139 65 N pz + 115 0.110302 14 C pz 129 0.110302 15 C pz + 731 0.110302 70 C pz 745 0.110302 71 C pz + 231 0.105824 24 C pz 245 0.105824 25 C pz + Vector 130 Occ=2.000000D+00 E=-5.530870D-01 Symmetry=b2g + MO Center= 7.1D-10, -9.8D-10, 1.3D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148946 20 N pz 189 0.148946 21 N pz + 671 -0.148946 64 N pz 685 -0.148946 65 N pz + 115 0.112189 14 C pz 129 0.112189 15 C pz + 731 -0.112189 70 C pz 745 -0.112189 71 C pz + 231 0.096573 24 C pz 245 0.096573 25 C pz - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 b1g 2 b2u 3 b3u 4 ag 5 b1g - 6 b2u 7 b3u 8 ag 9 ag 10 b3u - 11 b3u 12 ag 13 ag 14 b3u 15 b2u - 16 b1g 17 b3u 18 ag 19 b2u 20 b1g - 21 b2u 22 b1g 23 b3u 24 ag 25 b2u - 26 b1g 27 b3u 28 ag 29 b3u 30 ag - 31 b2u 32 b1g 33 ag 34 b3u 35 b2u - 36 b1g 37 b2u 38 b1g 39 ag 40 b3u - 41 b2u 42 ag 43 b1g 44 b2u 45 b3u - 46 ag 47 b1g 48 b2u 49 b3u 50 ag - 51 b2u 52 b1g 53 b3u 54 ag 55 b3u - 56 ag 57 b1g 58 b2u 59 ag 60 b3u - 61 ag 62 b3u 63 b2u 64 b1g 65 ag - 66 b3u 67 ag 68 b3u 69 b2u 70 b1g - 71 ag 72 b2u 73 b1g 74 b3u 75 ag - 76 b2u 77 b1g 78 b3u 79 ag 80 b2u - 81 b1g 82 b3u 83 b2u 84 ag 85 b3u - 86 ag 87 b3u 88 b1g 89 b2u 90 ag - 91 b1g 92 b3u 93 ag 94 b3u 95 b2u - 96 b1g 97 ag 98 ag 99 b3u 100 b2u - 101 b1g 102 b2u 103 b3u 104 b1g 105 ag - 106 b3u 107 b2u 108 b1g 109 ag 110 b2u - 111 ag 112 b1g 113 b2u 114 b3u 115 b1g - 116 ag 117 b3u 118 b3u 119 ag 120 b2u - 121 b1g 122 b3u 123 b1u 124 ag 125 b2g - 126 b2u 127 b3u 128 ag 129 b1u 130 b2g - 131 b3g 132 au 133 b3u 134 b1g 135 b2u - 136 b2u 137 b1g 138 b2u 139 ag 140 b3u - 141 b1u 142 ag 143 b1g 144 b3u 145 b2g - 146 b2u 147 b1u 148 b1g 149 ag 150 b3u - 151 b2u 152 ag 153 b3u 154 b2g 155 ag - 156 b1g 157 b3g 158 b2u 159 b3u 160 ag - 161 b1g 162 b2u 163 b1g 164 au 165 b1g - 166 b2u 167 b3g 168 b1g 169 au 170 b2u - 171 b1u 172 ag 173 b3u 174 b2g 175 b3g - 176 b1u 177 au 178 b3u 179 ag 180 b2g - 181 b1u 182 b3g 183 au 184 b3u 185 ag - 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u - 191 b2g 192 au 193 b3g 194 b1u 195 b2g - 196 au 197 b3g 198 b1u 199 b2g 200 au - 201 b3g 202 au 203 b1u - - Time after variat. SCF: 1376.6 - Time prior to 1st pass: 1376.6 + Vector 131 Occ=2.000000D+00 E=-5.512350D-01 Symmetry=b3g + MO Center= -4.7D-16, 4.1D-10, -9.6D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172808 20 N pz 189 -0.172808 21 N pz + 671 0.172808 64 N pz 685 -0.172808 65 N pz + 231 0.123564 24 C pz 245 -0.123564 25 C pz + 615 0.123564 60 C pz 629 -0.123564 61 C pz + 115 0.120616 14 C pz 129 -0.120616 15 C pz - Grid_pts file = /scratch/p2ta-vem.gridpts.000 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 162262 + Vector 132 Occ=2.000000D+00 E=-5.512302D-01 Symmetry=au + MO Center= -6.4D-16, 9.9D-10, 1.3D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172837 20 N pz 189 -0.172837 21 N pz + 671 -0.172837 64 N pz 685 0.172837 65 N pz + 231 0.123572 24 C pz 245 -0.123572 25 C pz + 615 -0.123572 60 C pz 629 0.123572 61 C pz + 115 0.120640 14 C pz 129 -0.120640 15 C pz + Vector 133 Occ=2.000000D+00 E=-5.495177D-01 Symmetry=b3u + MO Center= -5.3D-09, 3.3D-09, -7.7D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178163 42 C px 435 0.178163 43 C px + 391 -0.135780 39 C px 405 -0.135780 40 C px + 451 -0.135780 45 C px 465 -0.135780 46 C px + 338 -0.100018 35 C s 352 -0.100018 36 C s + 510 0.100018 49 C s 524 0.100018 50 C s - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13033714 - Stack Space remaining (MW): 157.27 157274388 + Vector 134 Occ=2.000000D+00 E=-5.473556D-01 Symmetry=b1g + MO Center= -8.0D-10, -3.2D-09, 4.5D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121650 20 N py 188 0.121650 21 N py + 670 -0.121650 64 N py 684 -0.121650 65 N py + 202 0.112108 22 C py 216 0.112108 23 C py + 642 -0.112108 62 C py 656 -0.112108 63 C py + 67 -0.102543 9 C px 81 0.102543 10 C px - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -2419.3249596900 -9.00D+03 4.85D-11 1457.9 - d= 0,ls=0.0 2 -2419.3249596900 0.00D+00 5.16D-11 1539.5 + Vector 135 Occ=2.000000D+00 E=-5.472715D-01 Symmetry=b2u + MO Center= -1.3D-12, -1.3D-09, -4.8D-23, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.124134 20 N py 188 0.124134 21 N py + 670 0.124134 64 N py 684 0.124134 65 N py + 202 0.113430 22 C py 216 0.113430 23 C py + 642 0.113430 62 C py 656 0.113430 63 C py + 230 -0.096402 24 C py 244 -0.096402 25 C py + Vector 136 Occ=2.000000D+00 E=-5.463330D-01 Symmetry=b2u + MO Center= 1.3D-12, -7.8D-11, 8.8D-24, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312985 42 C py 436 0.312985 43 C py + 417 -0.184609 41 H s 447 0.184609 44 H s + 418 -0.156964 41 H s 448 0.156964 44 H s + 394 0.121260 39 C s 408 -0.121260 40 C s + 454 0.121260 45 C s 468 -0.121260 46 C s - Total DFT energy = -2419.324959689995 - One electron energy = -16395.991680088046 - Coulomb energy = 7726.648972786621 - Exchange-Corr. energy = -336.435279959433 - Nuclear repulsion energy = 6581.279899957257 + Vector 137 Occ=2.000000D+00 E=-5.418812D-01 Symmetry=b1g + MO Center= -7.3D-10, -9.4D-10, -1.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101754 16 C py 156 -0.101754 17 C py + 702 0.101754 68 C py 716 0.101754 69 C py + 113 0.099695 14 C px 127 -0.099695 15 C px + 729 0.099695 70 C px 743 -0.099695 71 C px + 174 -0.097375 20 N py 188 -0.097375 21 N py - Numeric. integr. density = 386.000131743142 + Vector 138 Occ=2.000000D+00 E=-5.382777D-01 Symmetry=b2u + MO Center= -1.7D-10, -6.4D-10, 1.2D-22, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112263 16 C px 155 -0.112263 17 C px + 701 -0.112263 68 C px 715 0.112263 69 C px + 304 -0.101626 31 C py 318 -0.101626 32 C py + 540 -0.101626 53 C py 554 -0.101626 54 C py + 142 0.094486 16 C py 156 0.094486 17 C py - Total iterative time = 163.0s + Vector 139 Occ=2.000000D+00 E=-5.380604D-01 Symmetry=ag + MO Center= 2.1D-09, -1.1D-10, 3.1D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103359 20 N py 188 -0.103359 21 N py + 670 0.103359 64 N py 684 -0.103359 65 N py + 202 0.099564 22 C py 216 -0.099564 23 C py + 642 0.099564 62 C py 656 -0.099564 63 C py + 67 0.087294 9 C px 81 0.087294 10 C px + Vector 140 Occ=2.000000D+00 E=-5.346508D-01 Symmetry=b3u + MO Center= -7.6D-10, 3.3D-10, -6.5D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103293 22 C py 216 -0.103293 23 C py + 642 -0.103293 62 C py 656 0.103293 63 C py + 421 0.098904 42 C px 435 0.098904 43 C px + 67 0.095201 9 C px 81 0.095201 10 C px + 775 0.095201 75 C px 789 0.095201 76 C px - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 45.0 45.0 - au 6.0 6.0 - b1g 36.0 36.0 - b1u 9.0 9.0 - b2g 9.0 9.0 - b2u 38.0 38.0 - b3g 7.0 7.0 - b3u 43.0 43.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 58 Occ=2.000000D+00 E=-1.007757D+01 Symmetry=b2u - MO Center= 6.2D-15, 4.5D-17, -1.0D-49, r^2= 1.4D+02 + Vector 141 Occ=2.000000D+00 E=-5.248726D-01 Symmetry=b1u + MO Center= -2.7D-09, 3.0D-11, 1.6D-13, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.110466D+00 Symmetry=ag - MO Center= -8.6D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01 + 263 -0.135138 28 N pz 597 -0.135138 57 N pz + 97 0.128189 11 N pz 763 0.128189 74 N pz + 41 0.114785 7 C pz 55 0.114785 8 C pz + 805 0.114785 77 C pz 819 0.114785 78 C pz + 305 -0.110249 31 C pz 319 -0.110249 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.222165D-01 Symmetry=ag + MO Center= 7.1D-08, -1.7D-10, -1.4D-12, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.134276 37 N s 380 0.134276 38 N s - 482 0.134276 47 N s 496 0.134276 48 N s - 362 0.128707 37 N s 376 0.128707 38 N s - 478 0.128707 47 N s 492 0.128707 48 N s - - Vector 60 Occ=2.000000D+00 E=-1.106814D+00 Symmetry=b3u - MO Center= -5.0D-16, -6.6D-17, -2.1D-30, r^2= 1.8D+01 + 8 0.144405 3 C py 22 -0.144405 4 C py + 836 0.144405 81 C py 850 -0.144405 82 C py + 275 0.120471 29 C px 289 0.120471 30 C px + 567 -0.120471 55 C px 581 -0.120471 56 C px + 70 0.104114 9 C s 84 0.104114 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.209824D-01 Symmetry=b1g + MO Center= 5.9D-10, 2.3D-09, 1.7D-13, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.137589 37 N s 380 0.137589 38 N s - 482 -0.137589 47 N s 496 -0.137589 48 N s - - Vector 61 Occ=2.000000D+00 E=-1.097970D+00 Symmetry=ag - MO Center= -2.2D-15, 1.4D-16, 6.6D-45, r^2= 6.4D+01 + 201 0.147671 22 C px 215 -0.147671 23 C px + 641 0.147671 62 C px 655 -0.147671 63 C px + 141 -0.134243 16 C px 155 0.134243 17 C px + 701 -0.134243 68 C px 715 0.134243 69 C px + 421 0.102823 42 C px 435 -0.102823 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.201753D-01 Symmetry=b3u + MO Center= -7.2D-08, -2.9D-09, -3.5D-12, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.180511 20 N s 190 0.180511 21 N s - 672 0.180511 64 N s 686 0.180511 65 N s - 172 0.155725 20 N s 186 0.155725 21 N s - 668 0.155725 64 N s 682 0.155725 65 N s - - Vector 62 Occ=2.000000D+00 E=-1.097459D+00 Symmetry=b3u - MO Center= 8.9D-16, 1.2D-16, -4.8D-46, r^2= 6.1D+01 + 8 0.141011 3 C py 22 -0.141011 4 C py + 836 -0.141011 81 C py 850 0.141011 82 C py + 275 0.113429 29 C px 289 0.113429 30 C px + 567 0.113429 55 C px 581 0.113429 56 C px + 70 0.109413 9 C s 84 0.109413 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.175973D-01 Symmetry=b2g + MO Center= 2.0D-09, -9.9D-18, 1.4D-12, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.175593 20 N s 190 0.175593 21 N s - 672 -0.175593 64 N s 686 -0.175593 65 N s - 172 0.151256 20 N s 186 0.151256 21 N s - 668 -0.151256 64 N s 682 -0.151256 65 N s - - Vector 63 Occ=2.000000D+00 E=-1.096701D+00 Symmetry=b2u - MO Center= -2.7D-15, 5.6D-17, 1.8D-45, r^2= 6.7D+01 + 97 0.182243 11 N pz 763 -0.182243 74 N pz + 41 0.158452 7 C pz 55 0.158452 8 C pz + 805 -0.158452 77 C pz 819 -0.158452 78 C pz + 9 0.113191 3 C pz 23 0.113191 4 C pz + 837 -0.113191 81 C pz 851 -0.113191 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.162818D-01 Symmetry=b2u + MO Center= -1.2D-09, -5.3D-10, -6.5D-23, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188933 20 N s 190 -0.188933 21 N s - 672 0.188933 64 N s 686 -0.188933 65 N s - 172 0.161719 20 N s 186 -0.161719 21 N s - 668 0.161719 64 N s 682 -0.161719 65 N s - - Vector 64 Occ=2.000000D+00 E=-1.096700D+00 Symmetry=b1g - MO Center= 1.3D-15, 2.9D-17, -1.4D-46, r^2= 6.7D+01 + 201 0.128709 22 C px 215 -0.128709 23 C px + 641 -0.128709 62 C px 655 0.128709 63 C px + 114 -0.099192 14 C py 128 -0.099192 15 C py + 730 -0.099192 70 C py 744 -0.099192 71 C py + 141 -0.092119 16 C px 155 0.092119 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.105950D-01 Symmetry=b1u + MO Center= -5.0D-10, 2.9D-11, 3.2D-12, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188949 20 N s 190 -0.188949 21 N s - 672 -0.188949 64 N s 686 0.188949 65 N s - 172 0.161718 20 N s 186 -0.161718 21 N s - 668 -0.161718 64 N s 682 0.161718 65 N s - - Vector 65 Occ=2.000000D+00 E=-1.058664D+00 Symmetry=ag - MO Center= -1.4D-15, 1.6D-17, -1.1D-28, r^2= 2.6D+01 + 97 0.141578 11 N pz 763 0.141578 74 N pz + 41 0.119178 7 C pz 55 0.119178 8 C pz + 805 0.119178 77 C pz 819 0.119178 78 C pz + 263 0.114669 28 N pz 597 0.114669 57 N pz + 175 -0.093060 20 N pz 189 -0.093060 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.081658D-01 Symmetry=b1g + MO Center= -2.8D-10, -2.4D-10, 3.3D-25, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.201652 28 N s 598 0.201652 57 N s - 260 0.185440 28 N s 594 0.185440 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.054664D+00 Symmetry=b3u - MO Center= -1.4D-15, 1.9D-17, -7.1D-29, r^2= 3.4D+01 + 421 0.132049 42 C px 435 -0.132049 43 C px + 142 -0.108199 16 C py 156 -0.108199 17 C py + 702 0.108199 68 C py 716 0.108199 69 C py + 391 -0.104782 39 C px 405 0.104782 40 C px + 451 -0.104782 45 C px 465 0.104782 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.078250D-01 Symmetry=ag + MO Center= -1.4D-08, -5.6D-11, -2.0D-13, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.189638 28 N s 598 -0.189638 57 N s - 260 0.176996 28 N s 594 -0.176996 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.050467D+00 Symmetry=ag - MO Center= -8.9D-16, -6.9D-17, 1.2D-22, r^2= 1.1D+02 + 422 0.152851 42 C py 436 -0.152851 43 C py + 141 0.132137 16 C px 155 0.132137 17 C px + 701 -0.132137 68 C px 715 -0.132137 69 C px + 201 -0.120749 22 C px 215 -0.120749 23 C px + 641 0.120749 62 C px 655 0.120749 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.007282D-01 Symmetry=b3u + MO Center= 2.1D-08, 9.8D-11, 1.3D-12, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.199562 11 N s 764 0.199562 74 N s - 94 0.192750 11 N s 760 0.192750 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.050280D+00 Symmetry=b3u - MO Center= 1.8D-15, -3.0D-18, 7.0D-38, r^2= 9.7D+01 + 141 0.133284 16 C px 155 0.133284 17 C px + 701 0.133284 68 C px 715 0.133284 69 C px + 201 -0.127568 22 C px 215 -0.127568 23 C px + 641 -0.127568 62 C px 655 -0.127568 63 C px + 275 -0.119603 29 C px 289 -0.119603 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.958810D-01 Symmetry=b2u + MO Center= 8.3D-10, 7.5D-10, -1.3D-12, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.189142 11 N s 764 -0.189142 74 N s - 94 0.182430 11 N s 760 -0.182430 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.033455D+00 Symmetry=b2u - MO Center= -9.1D-09, 3.6D-12, 2.6D-14, r^2= 8.2D+00 + 262 0.140786 28 N py 275 -0.140602 29 C px + 289 0.140602 30 C px 567 0.140602 55 C px + 581 -0.140602 56 C px 596 0.140786 57 N py + 229 0.113033 24 C px 243 -0.113033 25 C px + 613 -0.113033 60 C px 627 0.113033 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.939544D-01 Symmetry=ag + MO Center= -1.3D-08, -9.5D-10, -6.0D-13, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.202372 37 N s 380 -0.202372 38 N s - 482 0.202372 47 N s 496 -0.202372 48 N s - 362 0.184054 37 N s 376 -0.184054 38 N s - 478 0.184054 47 N s 492 -0.184054 48 N s - - Vector 70 Occ=2.000000D+00 E=-1.029800D+00 Symmetry=b1g - MO Center= 9.1D-09, -4.2D-17, 3.1D-23, r^2= 8.5D+00 + 422 0.144272 42 C py 436 -0.144272 43 C py + 392 -0.107778 39 C py 406 0.107778 40 C py + 452 -0.107778 45 C py 466 0.107778 46 C py + 173 0.100389 20 N px 187 0.100389 21 N px + 669 -0.100389 64 N px 683 -0.100389 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.891521D-01 Symmetry=b3u + MO Center= 1.4D-08, 4.4D-10, 2.0D-11, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.215460 37 N s 380 -0.215460 38 N s - 482 -0.215460 47 N s 496 0.215460 48 N s - 362 0.187588 37 N s 376 -0.187588 38 N s - 478 -0.187588 47 N s 492 0.187588 48 N s - - Vector 71 Occ=2.000000D+00 E=-9.637377D-01 Symmetry=ag - MO Center= -1.2D-09, 1.1D-11, 4.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160043 42 C s 434 0.160043 43 C s - - Vector 72 Occ=2.000000D+00 E=-9.339807D-01 Symmetry=b2u - MO Center= -6.5D-09, 6.6D-10, 3.6D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103252 29 C s 288 -0.103252 30 C s - 566 0.103252 55 C s 580 -0.103252 56 C s - - Vector 73 Occ=2.000000D+00 E=-9.333372D-01 Symmetry=b1g - MO Center= 6.7D-09, 7.0D-17, -1.8D-23, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.102002 29 C s 288 -0.102002 30 C s - 566 -0.102002 55 C s 580 0.102002 56 C s - 66 -0.092415 9 C s 80 0.092415 10 C s - 774 0.092415 75 C s 788 -0.092415 76 C s - - Vector 74 Occ=2.000000D+00 E=-9.102824D-01 Symmetry=b3u - MO Center= 1.4D-11, 1.4D-16, -2.7D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107215 24 C s 242 -0.107215 25 C s - 612 0.107215 60 C s 626 0.107215 61 C s - 112 0.106642 14 C s 126 0.106642 15 C s - 728 -0.106642 70 C s 742 -0.106642 71 C s - - Vector 75 Occ=2.000000D+00 E=-9.101200D-01 Symmetry=ag - MO Center= -8.9D-16, -6.3D-10, 1.9D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107924 24 C s 242 -0.107924 25 C s - 612 -0.107924 60 C s 626 -0.107924 61 C s - 112 0.105733 14 C s 126 0.105733 15 C s - 728 0.105733 70 C s 742 0.105733 71 C s - - Vector 76 Occ=2.000000D+00 E=-9.048355D-01 Symmetry=b2u - MO Center= 1.3D-15, 5.7D-12, 1.3D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099517 9 C s 80 -0.099517 10 C s - 774 0.099517 75 C s 788 -0.099517 76 C s - 302 0.089912 31 C s 316 -0.089912 32 C s - 538 0.089912 53 C s 552 -0.089912 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.029725D-01 Symmetry=b1g - MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088946 9 C s 80 -0.088946 10 C s - 774 -0.088946 75 C s 788 0.088946 76 C s - 302 0.085870 31 C s 316 -0.085870 32 C s - 538 -0.085870 53 C s 552 0.085870 54 C s - 38 0.084251 7 C s 52 -0.084251 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.023166D-01 Symmetry=b3u - MO Center= 1.1D-10, 5.9D-09, -1.9D-22, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130583 20 N s 190 0.130583 21 N s - 672 -0.130583 64 N s 686 -0.130583 65 N s - 140 -0.117885 16 C s 154 -0.117885 17 C s - 200 -0.117680 22 C s 214 -0.117680 23 C s - 640 0.117680 62 C s 654 0.117680 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.018659D-01 Symmetry=ag - MO Center= 4.4D-16, -2.6D-12, -1.5D-24, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133323 20 N s 190 0.133323 21 N s - 672 0.133323 64 N s 686 0.133323 65 N s - 140 -0.120769 16 C s 154 -0.120769 17 C s - 700 -0.120769 68 C s 714 -0.120769 69 C s - - Vector 80 Occ=2.000000D+00 E=-8.995914D-01 Symmetry=b2u - MO Center= 4.4D-10, -7.1D-12, -1.0D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 230 -0.128366 24 C py 244 0.128366 25 C py + 614 0.128366 60 C py 628 -0.128366 61 C py + 202 0.121123 22 C py 216 -0.121123 23 C py + 642 -0.121123 62 C py 656 0.121123 63 C py + 173 -0.100971 20 N px 187 -0.100971 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.880571D-01 Symmetry=b2g + MO Center= 7.3D-10, 3.5D-11, -2.3D-11, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.141221 20 N s 190 -0.141221 21 N s - 672 0.141221 64 N s 686 -0.141221 65 N s - - Vector 81 Occ=2.000000D+00 E=-8.989737D-01 Symmetry=b1g - MO Center= -3.2D-10, -6.5D-17, -1.2D-22, r^2= 7.3D+01 + 263 0.204977 28 N pz 597 -0.204977 57 N pz + 305 0.139675 31 C pz 319 0.139675 32 C pz + 541 -0.139675 53 C pz 555 -0.139675 54 C pz + 267 0.125175 28 N pz 601 -0.125175 57 N pz + 393 -0.121233 39 C pz 407 -0.121233 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.868995D-01 Symmetry=ag + MO Center= -8.8D-09, 1.9D-09, -1.8D-12, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.139521 20 N s 190 -0.139521 21 N s - 672 -0.139521 64 N s 686 0.139521 65 N s - - Vector 82 Occ=2.000000D+00 E=-8.826766D-01 Symmetry=b3u - MO Center= -1.4D-09, -8.3D-11, 4.7D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143983 39 C s 404 0.143983 40 C s - 450 -0.143983 45 C s 464 -0.143983 46 C s - 264 0.136295 28 N s 598 -0.136295 57 N s - 334 -0.134410 35 C s 348 -0.134410 36 C s - 506 0.134410 49 C s 520 0.134410 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.717721D-01 Symmetry=b2u - MO Center= 1.2D-10, -3.2D-12, -2.3D-24, r^2= 1.8D+01 + 422 -0.123626 42 C py 436 0.123626 43 C py + 230 0.120378 24 C py 244 -0.120378 25 C py + 614 0.120378 60 C py 628 -0.120378 61 C py + 202 -0.104710 22 C py 216 0.104710 23 C py + 642 -0.104710 62 C py 656 0.104710 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.846644D-01 Symmetry=b1g + MO Center= -3.2D-09, 8.5D-10, -1.5D-12, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 420 0.204172 42 C s 434 -0.204172 43 C s - 424 0.171589 42 C s 438 -0.171589 43 C s - - Vector 84 Occ=2.000000D+00 E=-8.649671D-01 Symmetry=ag - MO Center= -4.4D-11, -2.4D-11, -2.1D-23, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178381 3 C s 20 0.178381 4 C s - 834 0.178381 81 C s 848 0.178381 82 C s - 98 -0.176300 11 N s 764 -0.176300 74 N s - 94 -0.158103 11 N s 760 -0.158103 74 N s - - Vector 85 Occ=2.000000D+00 E=-8.649449D-01 Symmetry=b3u - MO Center= -2.7D-13, -1.8D-11, 1.5D-24, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178274 3 C s 20 0.178274 4 C s - 834 -0.178274 81 C s 848 -0.178274 82 C s - 98 -0.176607 11 N s 764 0.176607 74 N s - 94 -0.158329 11 N s 760 0.158329 74 N s - - Vector 86 Occ=2.000000D+00 E=-8.552612D-01 Symmetry=ag - MO Center= 3.8D-11, -4.2D-13, 5.3D-24, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121429 9 C s 80 0.121429 10 C s - 774 0.121429 75 C s 788 0.121429 76 C s - 274 0.120720 29 C s 288 0.120720 30 C s - 566 0.120720 55 C s 580 0.120720 56 C s - - Vector 87 Occ=2.000000D+00 E=-8.549883D-01 Symmetry=b3u - MO Center= 8.0D-13, -3.3D-10, 3.4D-23, r^2= 7.1D+01 + 421 0.160635 42 C px 435 -0.160635 43 C px + 262 0.147947 28 N py 596 -0.147947 57 N py + 391 -0.142466 39 C px 405 0.142466 40 C px + 451 -0.142466 45 C px 465 0.142466 46 C px + 363 0.134068 37 N px 377 -0.134068 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.777469D-01 Symmetry=b3g + MO Center= -3.3D-16, 5.1D-12, 6.9D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120059 29 C s 288 0.120059 30 C s - 566 -0.120059 55 C s 580 -0.120059 56 C s - - Vector 88 Occ=2.000000D+00 E=-8.349748D-01 Symmetry=b1g - MO Center= 7.4D-14, 3.7D-11, -1.5D-24, r^2= 6.7D+01 + 365 0.204261 37 N pz 379 -0.204261 38 N pz + 481 0.204261 47 N pz 495 -0.204261 48 N pz + 369 0.126849 37 N pz 383 -0.126849 38 N pz + 485 0.126849 47 N pz 499 -0.126849 48 N pz + 423 0.124163 42 C pz 437 -0.124163 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.759596D-01 Symmetry=b2u + MO Center= 1.9D-09, -2.1D-09, 1.5D-22, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094883 24 C s 242 -0.094883 25 C s - 612 -0.094883 60 C s 626 0.094883 61 C s - 38 0.093205 7 C s 52 -0.093205 8 C s - 802 -0.093205 77 C s 816 0.093205 78 C s - 302 -0.090291 31 C s 316 0.090291 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.283813D-01 Symmetry=b2u - MO Center= 2.2D-10, -3.9D-12, -3.0D-23, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095513 31 C s 316 0.095513 32 C s - 538 -0.095513 53 C s 552 0.095513 54 C s - 38 0.093484 7 C s 52 -0.093484 8 C s - 802 0.093484 77 C s 816 -0.093484 78 C s - 112 -0.088096 14 C s 126 0.088096 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.275893D-01 Symmetry=ag - MO Center= 2.6D-09, -8.6D-12, -1.2D-22, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166016 28 N s 598 0.166016 57 N s - - Vector 91 Occ=2.000000D+00 E=-7.798710D-01 Symmetry=b1g - MO Center= -1.2D-11, -6.5D-12, 3.9D-25, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121920 37 N px 377 -0.121920 38 N px - 479 0.121920 47 N px 493 -0.121920 48 N px - - Vector 92 Occ=2.000000D+00 E=-7.763212D-01 Symmetry=b3u - MO Center= 5.0D-12, -2.6D-12, 2.4D-24, r^2= 2.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153503 29 C py 290 0.153503 30 C py + 568 0.153503 55 C py 582 0.153503 56 C py + 304 -0.149323 31 C py 318 -0.149323 32 C py + 540 -0.149323 53 C py 554 -0.149323 54 C py + 230 -0.128338 24 C py 244 -0.128338 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.758852D-01 Symmetry=b3u + MO Center= 1.3D-09, -1.2D-10, 3.9D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144071 28 N s 598 -0.144071 57 N s - - Vector 93 Occ=2.000000D+00 E=-7.733525D-01 Symmetry=ag - MO Center= -2.3D-12, -1.0D-12, -4.4D-24, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196205 3 C py 22 -0.196205 4 C py + 836 -0.196205 81 C py 850 0.196205 82 C py + 114 -0.113032 14 C py 128 0.113032 15 C py + 730 0.113032 70 C py 744 -0.113032 71 C py + 142 0.102948 16 C py 156 -0.102948 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.757907D-01 Symmetry=ag + MO Center= 8.7D-10, -3.2D-10, -4.8D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080103 9 C s 80 -0.080103 10 C s - 774 -0.080103 75 C s 788 -0.080103 76 C s - 304 -0.079397 31 C py 318 0.079397 32 C py - 540 -0.079397 53 C py 554 0.079397 54 C py - 228 -0.078740 24 C s 242 -0.078740 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.730042D-01 Symmetry=b3u - MO Center= -1.2D-12, -4.2D-13, -9.3D-24, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 8 0.194070 3 C py 22 -0.194070 4 C py + 836 0.194070 81 C py 850 -0.194070 82 C py + 114 -0.112882 14 C py 128 0.112882 15 C py + 730 -0.112882 70 C py 744 0.112882 71 C py + 142 0.104155 16 C py 156 -0.104155 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.747877D-01 Symmetry=b1g + MO Center= -3.4D-10, -1.6D-09, 3.4D-23, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.086572 35 C py 350 -0.086572 36 C py - 508 -0.086572 49 C py 522 0.086572 50 C py - - Vector 95 Occ=2.000000D+00 E=-7.624285D-01 Symmetry=b2u - MO Center= -2.1D-09, -2.7D-10, -4.1D-13, r^2= 7.2D+01 + 276 0.145342 29 C py 290 0.145342 30 C py + 568 -0.145342 55 C py 582 -0.145342 56 C py + 304 -0.143252 31 C py 318 -0.143252 32 C py + 540 0.143252 53 C py 554 0.143252 54 C py + 230 -0.131671 24 C py 244 -0.131671 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.703498D-01 Symmetry=b2u + MO Center= 4.8D-10, 1.4D-09, 2.9D-22, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 302 0.080831 31 C s 316 -0.080831 32 C s - 538 0.080831 53 C s 552 -0.080831 54 C s - 38 0.080145 7 C s 52 -0.080145 8 C s - 802 0.080145 77 C s 816 -0.080145 78 C s - 229 -0.075244 24 C px 243 0.075244 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.465911D-01 Symmetry=b1g - MO Center= 2.1D-09, -4.6D-12, 5.3D-24, r^2= 5.2D+01 + 96 0.187078 11 N py 762 0.187078 74 N py + 68 0.132358 9 C py 82 0.132358 10 C py + 776 0.132358 75 C py 790 0.132358 76 C py + 40 -0.122184 7 C py 54 -0.122184 8 C py + 804 -0.122184 77 C py 818 -0.122184 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.702627D-01 Symmetry=b1g + MO Center= -3.5D-11, 1.2D-09, 2.5D-22, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.103849 28 N py 596 -0.103849 57 N py - 363 -0.100686 37 N px 377 0.100686 38 N px - 479 -0.100686 47 N px 493 0.100686 48 N px - 421 0.095540 42 C px 435 -0.095540 43 C px - - Vector 97 Occ=2.000000D+00 E=-7.299185D-01 Symmetry=ag - MO Center= -5.6D-11, 1.7D-11, 3.2D-24, r^2= 1.0D+01 + 96 0.187031 11 N py 762 -0.187031 74 N py + 68 0.132330 9 C py 82 0.132330 10 C py + 776 -0.132330 75 C py 790 -0.132330 76 C py + 40 -0.122205 7 C py 54 -0.122205 8 C py + 804 0.122205 77 C py 818 0.122205 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.639875D-01 Symmetry=au + MO Center= 6.9D-10, -1.6D-11, 3.8D-13, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.174986 39 C py 406 -0.174986 40 C py - 452 0.174986 45 C py 466 -0.174986 46 C py - 420 -0.159737 42 C s 434 -0.159737 43 C s - - Vector 98 Occ=2.000000D+00 E=-7.104572D-01 Symmetry=ag - MO Center= -1.4D-12, 7.1D-11, -4.9D-23, r^2= 7.0D+01 + 365 0.198983 37 N pz 379 -0.198983 38 N pz + 481 -0.198983 47 N pz 495 0.198983 48 N pz + 337 0.129386 35 C pz 351 -0.129386 36 C pz + 509 -0.129386 49 C pz 523 0.129386 50 C pz + 369 0.123955 37 N pz 383 -0.123955 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.597646D-01 Symmetry=b1g + MO Center= 3.5D-11, 1.6D-10, 3.9D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - - Vector 99 Occ=2.000000D+00 E=-7.100500D-01 Symmetry=b3u - MO Center= -3.1D-10, 1.1D-09, -3.1D-13, r^2= 7.1D+01 + 7 0.173622 3 C px 21 -0.173622 4 C px + 835 0.173622 81 C px 849 -0.173622 82 C px + 39 -0.146753 7 C px 53 0.146753 8 C px + 803 -0.146753 77 C px 817 0.146753 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.597645D-01 Symmetry=b2u + MO Center= -8.8D-11, 1.6D-10, 3.0D-22, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.158735 20 N py 188 -0.158735 21 N py - 670 -0.158735 64 N py 684 0.158735 65 N py - - Vector 100 Occ=2.000000D+00 E=-7.066386D-01 Symmetry=b2u - MO Center= 1.3D-12, -1.0D-13, -3.0D-24, r^2= 6.6D+01 + 7 0.173618 3 C px 21 -0.173618 4 C px + 835 -0.173618 81 C px 849 0.173618 82 C px + 39 -0.146743 7 C px 53 0.146743 8 C px + 803 0.146743 77 C px 817 -0.146743 78 C px + 40 0.120817 7 C py 54 0.120817 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.379279D-01 Symmetry=b3g + MO Center= -4.0D-09, -1.1D-10, 3.9D-13, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091181 16 C s 154 0.091181 17 C s - 230 -0.090894 24 C py 244 -0.090894 25 C py - 614 -0.090894 60 C py 628 -0.090894 61 C py - 700 -0.091181 68 C s 714 0.091181 69 C s - 424 0.085617 42 C s 438 -0.085617 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.024484D-01 Symmetry=b1g - MO Center= -1.7D-11, -5.1D-10, -4.3D-22, r^2= 8.2D+01 + 69 0.127648 9 C pz 83 -0.127648 10 C pz + 777 0.127648 75 C pz 791 -0.127648 76 C pz + 277 -0.123036 29 C pz 291 0.123036 30 C pz + 569 -0.123036 55 C pz 583 0.123036 56 C pz + 115 0.108903 14 C pz 129 -0.108903 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.331582D-01 Symmetry=b1g + MO Center= 9.5D-09, -1.6D-11, 3.6D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121994 20 N py 188 0.121994 21 N py - 670 -0.121994 64 N py 684 -0.121994 65 N py - - Vector 102 Occ=2.000000D+00 E=-7.016148D-01 Symmetry=b2u - MO Center= 2.2D-14, 2.4D-14, 1.1D-25, r^2= 7.4D+01 + 364 0.272115 37 N py 378 0.272115 38 N py + 480 -0.272115 47 N py 494 -0.272115 48 N py + 368 0.201648 37 N py 382 0.201648 38 N py + 484 -0.201648 47 N py 498 -0.201648 48 N py + 394 0.120716 39 C s 408 -0.120716 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.315913D-01 Symmetry=au + MO Center= 3.4D-09, -9.7D-11, -3.8D-12, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.161832 20 N py 188 0.161832 21 N py - 670 0.161832 64 N py 684 0.161832 65 N py - - Vector 103 Occ=2.000000D+00 E=-6.951310D-01 Symmetry=b3u - MO Center= -3.2D-12, -2.2D-13, -1.6D-24, r^2= 6.3D+01 + 365 0.133778 37 N pz 379 -0.133778 38 N pz + 481 -0.133778 47 N pz 495 0.133778 48 N pz + 69 0.131532 9 C pz 83 -0.131532 10 C pz + 777 -0.131532 75 C pz 791 0.131532 76 C pz + 231 -0.106177 24 C pz 245 0.106177 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.305842D-01 Symmetry=b2u + MO Center= -9.6D-09, -1.6D-11, -2.7D-13, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.111699 20 N px 187 0.111699 21 N px - 669 0.111699 64 N px 683 0.111699 65 N px - - Vector 104 Occ=2.000000D+00 E=-6.950285D-01 Symmetry=b1g - MO Center= -2.2D-11, -3.8D-10, -8.9D-24, r^2= 7.3D+01 + 364 0.273714 37 N py 378 0.273714 38 N py + 480 0.273714 47 N py 494 0.273714 48 N py + 368 0.199151 37 N py 382 0.199151 38 N py + 484 0.199151 47 N py 498 0.199151 48 N py + 338 0.121053 35 C s 352 -0.121053 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.227221D-01 Symmetry=b1u + MO Center= -2.2D-10, -2.2D-11, -3.4D-13, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121965 20 N py 188 0.121965 21 N py - 670 -0.121965 64 N py 684 -0.121965 65 N py - - Vector 105 Occ=2.000000D+00 E=-6.924939D-01 Symmetry=ag - MO Center= -2.3D-11, 5.4D-12, -2.5D-23, r^2= 7.3D+01 + 337 -0.160688 35 C pz 351 -0.160688 36 C pz + 509 -0.160688 49 C pz 523 -0.160688 50 C pz + 263 0.149285 28 N pz 597 0.149285 57 N pz + 423 0.142709 42 C pz 437 0.142709 43 C pz + 365 -0.113445 37 N pz 379 -0.113445 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.974136D-01 Symmetry=ag + MO Center= -1.2D-10, 2.7D-11, 4.0D-13, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.146814 20 N px 187 0.146814 21 N px - 669 -0.146814 64 N px 683 -0.146814 65 N px - - Vector 106 Occ=2.000000D+00 E=-6.882611D-01 Symmetry=b3u - MO Center= -1.9D-12, 6.5D-13, -8.3D-22, r^2= 7.1D+01 + 261 0.324178 28 N px 595 -0.324178 57 N px + 265 0.241733 28 N px 599 -0.241733 57 N px + 338 -0.149290 35 C s 352 -0.149290 36 C s + 510 -0.149290 49 C s 524 -0.149290 50 C s + 364 0.126703 37 N py 378 -0.126703 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.948183D-01 Symmetry=b3u + MO Center= -1.1D-09, 3.7D-11, -1.8D-13, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 229 0.101151 24 C px 243 0.101151 25 C px - 613 0.101151 60 C px 627 0.101151 61 C px - - Vector 107 Occ=2.000000D+00 E=-6.869422D-01 Symmetry=b2u - MO Center= 3.6D-09, 3.1D-11, -4.8D-14, r^2= 7.1D+01 + 261 0.321475 28 N px 595 0.321475 57 N px + 265 0.240957 28 N px 599 0.240957 57 N px + 338 -0.142636 35 C s 352 -0.142636 36 C s + 510 0.142636 49 C s 524 0.142636 50 C s + 364 0.128921 37 N py 378 -0.128921 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.862128D-01 Symmetry=b2g + MO Center= 2.1D-10, 1.1D-10, 1.2D-12, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.139091 29 C s 292 -0.139091 30 C s - 570 0.139091 55 C s 584 -0.139091 56 C s - 173 -0.134993 20 N px 187 0.134993 21 N px - 669 0.134993 64 N px 683 -0.134993 65 N px - - Vector 108 Occ=2.000000D+00 E=-6.856506D-01 Symmetry=b1g - MO Center= -3.6D-09, -1.4D-10, -4.5D-23, r^2= 6.7D+01 + 115 0.144785 14 C pz 129 0.144785 15 C pz + 231 -0.145163 24 C pz 245 -0.145163 25 C pz + 615 0.145163 60 C pz 629 0.145163 61 C pz + 731 -0.144785 70 C pz 745 -0.144785 71 C pz + 69 0.109172 9 C pz 83 0.109172 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.842024D-01 Symmetry=b3g + MO Center= -1.2D-10, -2.8D-11, -7.0D-14, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.145103 29 C s 292 -0.145103 30 C s - 570 -0.145103 55 C s 584 0.145103 56 C s - - Vector 109 Occ=2.000000D+00 E=-6.839338D-01 Symmetry=ag - MO Center= -5.3D-13, 1.4D-10, -2.9D-23, r^2= 6.4D+01 + 305 0.133525 31 C pz 319 -0.133525 32 C pz + 541 0.133525 53 C pz 555 -0.133525 54 C pz + 41 0.129603 7 C pz 55 -0.129603 8 C pz + 805 0.129603 77 C pz 819 -0.129603 78 C pz + 69 0.122961 9 C pz 83 -0.122961 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.824461D-01 Symmetry=b1u + MO Center= -3.2D-10, 1.0D-10, 1.4D-13, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.097977 35 C py 350 -0.097977 36 C py - 508 0.097977 49 C py 522 -0.097977 50 C py - 229 0.095511 24 C px 243 0.095511 25 C px - 613 -0.095511 60 C px 627 -0.095511 61 C px - - Vector 110 Occ=2.000000D+00 E=-6.746964D-01 Symmetry=b2u - MO Center= -1.4D-09, -8.9D-11, 2.1D-12, r^2= 4.3D+01 + 263 0.160884 28 N pz 597 0.160884 57 N pz + 231 -0.138662 24 C pz 245 -0.138662 25 C pz + 615 -0.138662 60 C pz 629 -0.138662 61 C pz + 115 0.135584 14 C pz 129 0.135584 15 C pz + 731 0.135584 70 C pz 745 0.135584 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.755105D-01 Symmetry=au + MO Center= 4.6D-10, -8.0D-12, 2.1D-14, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.151521 28 N py 596 0.151521 57 N py - - Vector 111 Occ=2.000000D+00 E=-6.647160D-01 Symmetry=ag - MO Center= -9.2D-10, 1.5D-10, -9.7D-14, r^2= 1.5D+01 + 41 0.129393 7 C pz 55 -0.129393 8 C pz + 305 0.128750 31 C pz 319 -0.128750 32 C pz + 541 -0.128750 53 C pz 555 0.128750 54 C pz + 805 -0.129393 77 C pz 819 0.129393 78 C pz + 277 0.126685 29 C pz 291 -0.126685 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.731246D-01 Symmetry=b3u + MO Center= -8.9D-11, 5.1D-12, -6.1D-13, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 363 0.201312 37 N px 377 0.201312 38 N px - 479 -0.201312 47 N px 493 -0.201312 48 N px - - Vector 112 Occ=2.000000D+00 E=-6.568301D-01 Symmetry=b1g - MO Center= 1.4D-09, -3.7D-11, -8.9D-23, r^2= 1.1D+02 + 95 0.349110 11 N px 761 0.349110 74 N px + 99 0.252260 11 N px 765 0.252260 74 N px + 98 0.151576 11 N s 764 -0.151576 74 N s + 39 -0.121587 7 C px 53 -0.121587 8 C px + 803 -0.121587 77 C px 817 -0.121587 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.731229D-01 Symmetry=ag + MO Center= -8.6D-11, -1.7D-12, 1.3D-12, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.182518 11 N py 762 -0.182518 74 N py - - Vector 113 Occ=2.000000D+00 E=-6.556278D-01 Symmetry=b2u - MO Center= 8.0D-12, 3.4D-11, -3.0D-23, r^2= 1.1D+02 + 95 0.349099 11 N px 761 -0.349099 74 N px + 99 0.252202 11 N px 765 -0.252202 74 N px + 98 0.151617 11 N s 764 0.151617 74 N s + 39 -0.121586 7 C px 53 -0.121586 8 C px + 803 0.121586 77 C px 817 0.121586 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.696114D-01 Symmetry=b2g + MO Center= -8.0D-09, -1.8D-09, 1.8D-12, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.173537 11 N py 762 0.173537 74 N py - - Vector 114 Occ=2.000000D+00 E=-6.518094D-01 Symmetry=b3u - MO Center= 5.3D-11, 1.5D-13, -1.4D-22, r^2= 2.8D+01 + 175 0.189401 20 N pz 189 0.189401 21 N pz + 671 -0.189401 64 N pz 685 -0.189401 65 N pz + 143 -0.168995 16 C pz 157 -0.168995 17 C pz + 703 0.168995 68 C pz 717 0.168995 69 C pz + 203 -0.164146 22 C pz 217 -0.164146 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.690800D-01 Symmetry=b1u + MO Center= 7.9D-09, 2.2D-12, -5.3D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.188061 39 C py 406 -0.188061 40 C py - 452 -0.188061 45 C py 466 0.188061 46 C py - - Vector 115 Occ=2.000000D+00 E=-6.230919D-01 Symmetry=b1g - MO Center= -1.7D-10, -5.0D-11, 1.4D-24, r^2= 4.3D+01 + 175 0.191811 20 N pz 189 0.191811 21 N pz + 671 0.191811 64 N pz 685 0.191811 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158312 22 C pz 217 -0.158312 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.681717D-01 Symmetry=b3g + MO Center= -6.8D-09, -7.1D-13, -3.9D-14, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.186308 28 N py 596 -0.186308 57 N py - - Vector 116 Occ=2.000000D+00 E=-6.228399D-01 Symmetry=ag - MO Center= -9.0D-12, -8.0D-11, -1.5D-24, r^2= 8.3D+01 + 175 0.196037 20 N pz 189 -0.196037 21 N pz + 671 0.196037 64 N pz 685 -0.196037 65 N pz + 143 -0.167757 16 C pz 157 0.167757 17 C pz + 703 -0.167757 68 C pz 717 0.167757 69 C pz + 203 -0.165498 22 C pz 217 0.165498 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.678460D-01 Symmetry=au + MO Center= 6.7D-09, 1.7D-09, 6.2D-13, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.122753 3 C px 21 0.122753 4 C px - 835 -0.122753 81 C px 849 -0.122753 82 C px - - Vector 117 Occ=2.000000D+00 E=-6.222606D-01 Symmetry=b3u - MO Center= 1.0D-09, -1.2D-13, -3.9D-23, r^2= 7.5D+01 + 175 0.206287 20 N pz 189 -0.206287 21 N pz + 671 -0.206287 64 N pz 685 0.206287 65 N pz + 179 0.164069 20 N pz 193 -0.164069 21 N pz + 675 -0.164069 64 N pz 689 0.164069 65 N pz + 143 -0.155804 16 C pz 157 0.155804 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.477507D-01 Symmetry=b3u + MO Center= -9.9D-12, 1.9D-11, -5.1D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.118788 3 C px 21 0.118788 4 C px - 835 0.118788 81 C px 849 0.118788 82 C px - 336 0.108757 35 C py 350 -0.108757 36 C py - 508 -0.108757 49 C py 522 0.108757 50 C py - - Vector 118 Occ=2.000000D+00 E=-6.094278D-01 Symmetry=b3u - MO Center= 2.2D-11, -2.2D-14, 4.1D-24, r^2= 1.1D+02 + 364 0.214544 37 N py 378 -0.214544 38 N py + 480 -0.214544 47 N py 494 0.214544 48 N py + 368 0.170930 37 N py 382 -0.170930 38 N py + 484 -0.170930 47 N py 498 0.170930 48 N py + 336 -0.161394 35 C py 350 0.161394 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.471145D-01 Symmetry=ag + MO Center= 7.8D-10, 1.4D-11, -6.7D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.152814 3 C px 21 0.152814 4 C px - 835 0.152814 81 C px 849 0.152814 82 C px - - Vector 119 Occ=2.000000D+00 E=-6.091056D-01 Symmetry=ag - MO Center= -1.1D-11, 4.2D-11, 1.3D-23, r^2= 1.1D+02 + 364 0.211301 37 N py 378 -0.211301 38 N py + 480 0.211301 47 N py 494 -0.211301 48 N py + 368 0.169688 37 N py 382 -0.169688 38 N py + 484 0.169688 47 N py 498 -0.169688 48 N py + 336 -0.154258 35 C py 350 0.154258 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.423127D-01 Symmetry=b2g + MO Center= 1.4D-08, 1.1D-11, -1.6D-12, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.151371 3 C px 21 0.151371 4 C px - 835 -0.151371 81 C px 849 -0.151371 82 C px - - Vector 120 Occ=2.000000D+00 E=-6.073480D-01 Symmetry=b2u - MO Center= 2.8D-11, 2.6D-10, -2.8D-13, r^2= 6.3D+01 + 97 -0.247036 11 N pz 763 0.247036 74 N pz + 9 0.225783 3 C pz 23 0.225783 4 C pz + 837 -0.225783 81 C pz 851 -0.225783 82 C pz + 101 -0.186519 11 N pz 767 0.186519 74 N pz + 13 0.167336 3 C pz 27 0.167336 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.420596D-01 Symmetry=b1u + MO Center= -1.3D-08, 1.1D-11, 1.7D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.133860 28 N py 596 0.133860 57 N py - 275 0.121593 29 C px 289 -0.121593 30 C px - 567 -0.121593 55 C px 581 0.121593 56 C px - - Vector 121 Occ=2.000000D+00 E=-5.882672D-01 Symmetry=b1g - MO Center= 4.2D-10, 8.6D-12, -7.8D-24, r^2= 6.1D+01 + 97 0.252027 11 N pz 763 0.252027 74 N pz + 9 -0.226899 3 C pz 23 -0.226899 4 C pz + 837 -0.226899 81 C pz 851 -0.226899 82 C pz + 101 0.190134 11 N pz 767 0.190134 74 N pz + 13 -0.168363 3 C pz 27 -0.168363 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.351567D-01 Symmetry=b2g + MO Center= -3.0D-09, 6.9D-10, -7.9D-11, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.121324 29 C s 292 -0.121324 30 C s - 570 -0.121324 55 C s 584 0.121324 56 C s - 338 -0.116762 35 C s 352 0.116762 36 C s - 510 0.116762 49 C s 524 -0.116762 50 C s - 421 0.111081 42 C px 435 -0.111081 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.880067D-01 Symmetry=b3u - MO Center= 2.7D-10, 3.1D-13, 3.1D-23, r^2= 3.6D+01 + 393 0.222202 39 C pz 407 0.222202 40 C pz + 453 -0.222202 45 C pz 467 -0.222202 46 C pz + 337 -0.177905 35 C pz 351 -0.177905 36 C pz + 509 0.177905 49 C pz 523 0.177905 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.239587D-01 Symmetry=b3g + MO Center= -5.6D-10, -2.4D-11, -1.2D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131048 39 C px 405 -0.131048 40 C px - 451 -0.131048 45 C px 465 -0.131048 46 C px - 363 0.127477 37 N px 377 0.127477 38 N px - 479 0.127477 47 N px 493 0.127477 48 N px - 276 0.124298 29 C py 290 -0.124298 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.867709D-01 Symmetry=b1u - MO Center= -3.5D-10, 9.4D-12, -3.1D-12, r^2= 1.3D+01 + 423 0.275351 42 C pz 437 -0.275351 43 C pz + 427 0.209724 42 C pz 441 -0.209724 43 C pz + 365 -0.137336 37 N pz 379 0.137336 38 N pz + 481 -0.137336 47 N pz 495 0.137336 48 N pz + 393 0.104229 39 C pz 407 -0.104229 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.656472D-01 Symmetry=b1u + MO Center= -4.2D-11, 2.8D-11, -4.4D-13, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.141505 37 N pz 379 0.141505 38 N pz - 481 0.141505 47 N pz 495 0.141505 48 N pz - 337 0.140432 35 C pz 351 0.140432 36 C pz - 509 0.140432 49 C pz 523 0.140432 50 C pz - 393 0.130463 39 C pz 407 0.130463 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.860151D-01 Symmetry=ag - MO Center= -1.0D-11, 8.6D-11, 3.1D-12, r^2= 4.0D+01 + 277 0.167513 29 C pz 291 0.167513 30 C pz + 569 0.167513 55 C pz 583 0.167513 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155349 9 C pz 83 0.155349 10 C pz + 777 0.155349 75 C pz 791 0.155349 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.652502D-01 Symmetry=b2g + MO Center= 1.7D-11, 7.3D-11, -1.3D-12, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.140462 29 C py 290 -0.140462 30 C py - 568 0.140462 55 C py 582 -0.140462 56 C py - - Vector 125 Occ=2.000000D+00 E=-5.761118D-01 Symmetry=b2g - MO Center= 8.2D-10, 3.1D-11, -1.7D-12, r^2= 2.2D+01 + 277 0.168446 29 C pz 291 0.168446 30 C pz + 569 -0.168446 55 C pz 583 -0.168446 56 C pz + 69 0.156094 9 C pz 83 0.156094 10 C pz + 777 -0.156094 75 C pz 791 -0.156094 76 C pz + 263 -0.150643 28 N pz 597 0.150643 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.621464D-01 Symmetry=au + MO Center= 1.0D-10, -4.9D-10, 6.9D-14, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 337 0.153275 35 C pz 351 0.153275 36 C pz - 509 -0.153275 49 C pz 523 -0.153275 50 C pz - - Vector 126 Occ=2.000000D+00 E=-5.631439D-01 Symmetry=b2u - MO Center= -4.5D-12, -5.6D-12, -1.6D-24, r^2= 5.0D+01 + 41 0.147528 7 C pz 55 -0.147528 8 C pz + 805 -0.147528 77 C pz 819 0.147528 78 C pz + 115 -0.142010 14 C pz 129 0.142010 15 C pz + 731 0.142010 70 C pz 745 -0.142010 71 C pz + 305 -0.138049 31 C pz 319 0.138049 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.548071D-01 Symmetry=b3g + MO Center= 1.2D-11, -2.7D-11, 4.2D-14, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 424 0.149663 42 C s 438 -0.149663 43 C s - 335 0.135243 35 C px 349 -0.135243 36 C px - 507 -0.135243 49 C px 521 0.135243 50 C px - - Vector 127 Occ=2.000000D+00 E=-5.609567D-01 Symmetry=b3u - MO Center= 3.9D-09, 6.1D-10, -1.3D-12, r^2= 7.4D+01 + 41 0.139683 7 C pz 55 -0.139683 8 C pz + 805 0.139683 77 C pz 819 -0.139683 78 C pz + 115 -0.137498 14 C pz 129 0.137498 15 C pz + 305 -0.137485 31 C pz 319 0.137485 32 C pz + 541 -0.137485 53 C pz 555 0.137485 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.481657D-02 Symmetry=b1u + MO Center= 7.8D-08, -4.5D-09, -6.6D-11, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.095919 16 C py 156 0.095919 17 C py - 702 0.095919 68 C py 716 -0.095919 69 C py - 67 0.092750 9 C px 81 0.092750 10 C px - 275 -0.093118 29 C px 289 -0.093118 30 C px - 567 -0.093118 55 C px 581 -0.093118 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.603142D-01 Symmetry=ag - MO Center= -1.6D-09, 1.7D-09, -1.9D-12, r^2= 8.0D+01 + 263 0.185956 28 N pz 597 0.185956 57 N pz + 267 0.184569 28 N pz 601 0.184569 57 N pz + 365 0.151836 37 N pz 379 0.151836 38 N pz + 481 0.151836 47 N pz 495 0.151836 48 N pz + 427 -0.144843 42 C pz 441 -0.144843 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.293112D-02 Symmetry=b2g + MO Center= -6.8D-08, -1.2D-13, 6.1D-14, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113208 16 C py 156 -0.113208 17 C py - 702 0.113208 68 C py 716 -0.113208 69 C py - - Vector 129 Occ=2.000000D+00 E=-5.562810D-01 Symmetry=b1u - MO Center= -2.6D-10, 9.6D-17, 1.7D-12, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149679 28 N pz 601 -0.149679 57 N pz + 263 0.148909 28 N pz 597 -0.148909 57 N pz + 73 0.143736 9 C pz 87 0.143736 10 C pz + 781 -0.143736 75 C pz 795 -0.143736 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-3.956411D-02 Symmetry=au + MO Center= 1.1D-07, 2.3D-09, -5.3D-10, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152108 20 N pz 189 0.152108 21 N pz - 671 0.152108 64 N pz 685 0.152108 65 N pz - - Vector 130 Occ=2.000000D+00 E=-5.531122D-01 Symmetry=b2g - MO Center= -1.1D-11, -1.7D-18, 2.0D-12, r^2= 7.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123988 20 N pz 193 -0.123988 21 N pz + 675 -0.123988 64 N pz 689 0.123988 65 N pz + 305 0.120606 31 C pz 319 -0.120606 32 C pz + 541 -0.120606 53 C pz 555 0.120606 54 C pz + 309 0.115599 31 C pz 323 -0.115599 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.052612D-02 Symmetry=b3g + MO Center= -1.2D-07, -4.5D-10, -4.1D-13, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.148813 20 N pz 189 0.148813 21 N pz - 671 -0.148813 64 N pz 685 -0.148813 65 N pz - - Vector 131 Occ=2.000000D+00 E=-5.513198D-01 Symmetry=b3g - MO Center= -8.9D-16, -5.9D-12, -4.0D-13, r^2= 6.9D+01 + 305 0.137328 31 C pz 309 0.136900 31 C pz + 319 -0.137328 32 C pz 323 -0.136900 32 C pz + 541 0.137328 53 C pz 545 0.136900 53 C pz + 555 -0.137328 54 C pz 559 -0.136900 54 C pz + 179 0.130514 20 N pz 193 -0.130514 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.728752D-02 Symmetry=b1u + MO Center= 1.6D-09, -5.9D-11, -4.6D-13, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172811 20 N pz 189 -0.172811 21 N pz - 671 0.172811 64 N pz 685 -0.172811 65 N pz - - Vector 132 Occ=2.000000D+00 E=-5.513150D-01 Symmetry=au - MO Center= 0.0D+00, -2.7D-11, 1.9D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 427 -0.152845 42 C pz 441 -0.152845 43 C pz + 369 0.149000 37 N pz 383 0.149000 38 N pz + 423 -0.149286 42 C pz 437 -0.149286 43 C pz + 485 0.149000 47 N pz 499 0.149000 48 N pz + 365 0.144572 37 N pz 379 0.144572 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.128869D-02 Symmetry=b2g + MO Center= -8.0D-09, -8.4D-10, 2.4D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172840 20 N pz 189 -0.172840 21 N pz - 671 -0.172840 64 N pz 685 0.172840 65 N pz - - Vector 133 Occ=2.000000D+00 E=-5.497241D-01 Symmetry=b3u - MO Center= -2.4D-09, -2.1D-13, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 369 0.265920 37 N pz 383 0.265920 38 N pz + 485 -0.265920 47 N pz 499 -0.265920 48 N pz + 365 0.249515 37 N pz 379 0.249515 38 N pz + 481 -0.249515 47 N pz 495 -0.249515 48 N pz + 341 -0.143103 35 C pz 355 -0.143103 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.759690D-02 Symmetry=au + MO Center= -3.3D-12, -5.1D-10, -6.0D-15, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.178230 42 C px 435 0.178230 43 C px - - Vector 134 Occ=2.000000D+00 E=-5.472221D-01 Symmetry=b1g - MO Center= -1.2D-10, -6.1D-10, -2.0D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121026 20 N py 188 0.121026 21 N py - 670 -0.121026 64 N py 684 -0.121026 65 N py - 202 0.111752 22 C py 216 0.111752 23 C py - 642 -0.111752 62 C py 656 -0.111752 63 C py - - Vector 135 Occ=2.000000D+00 E=-5.472159D-01 Symmetry=b2u - MO Center= -4.2D-13, -1.4D-09, 1.5D-24, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 397 0.197409 39 C pz 411 -0.197409 40 C pz + 457 -0.197409 45 C pz 471 0.197409 46 C pz + 393 0.173601 39 C pz 407 -0.173601 40 C pz + 453 -0.173601 45 C pz 467 0.173601 46 C pz + 341 -0.162925 35 C pz 355 0.162925 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.763363D-02 Symmetry=b3g + MO Center= 7.6D-09, 4.7D-09, -8.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.119150 20 N py 188 0.119150 21 N py - 670 0.119150 64 N py 684 0.119150 65 N py - 202 0.109456 22 C py 216 0.109456 23 C py - 642 0.109456 62 C py 656 0.109456 63 C py - - Vector 136 Occ=2.000000D+00 E=-5.469740D-01 Symmetry=b2u - MO Center= -3.7D-13, -2.1D-10, 9.8D-25, r^2= 1.5D+01 + 207 -0.163796 22 C pz 221 0.163796 23 C pz + 647 -0.163796 62 C pz 661 0.163796 63 C pz + 147 0.154504 16 C pz 161 -0.154504 17 C pz + 707 0.154504 68 C pz 721 -0.154504 69 C pz + 13 0.151750 3 C pz 27 -0.151750 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.949572D-02 Symmetry=au + MO Center= -3.4D-12, 2.8D-10, 5.4D-13, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.305966 42 C py 436 0.305966 43 C py - 417 -0.180223 41 H s 447 0.180223 44 H s - 418 -0.153328 41 H s 448 0.153328 44 H s - - Vector 137 Occ=2.000000D+00 E=-5.417760D-01 Symmetry=b1g - MO Center= -1.8D-10, -4.1D-10, 4.0D-23, r^2= 7.8D+01 + 397 0.247815 39 C pz 411 -0.247815 40 C pz + 457 -0.247815 45 C pz 471 0.247815 46 C pz + 393 0.207737 39 C pz 407 -0.207737 40 C pz + 453 -0.207737 45 C pz 467 0.207737 46 C pz + 309 0.173442 31 C pz 323 -0.173442 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.323829D-02 Symmetry=b1u + MO Center= 1.9D-10, -1.6D-11, 3.0D-13, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.102186 16 C py 156 -0.102186 17 C py - 702 0.102186 68 C py 716 0.102186 69 C py - 113 0.099294 14 C px 127 -0.099294 15 C px - 729 0.099294 70 C px 743 -0.099294 71 C px - 174 -0.097931 20 N py 188 -0.097931 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.382352D-01 Symmetry=b2u - MO Center= -2.2D-15, -5.8D-10, -8.2D-24, r^2= 7.2D+01 + 427 0.451477 42 C pz 441 0.451477 43 C pz + 423 0.296500 42 C pz 437 0.296500 43 C pz + 397 -0.272209 39 C pz 411 -0.272209 40 C pz + 457 -0.272209 45 C pz 471 -0.272209 46 C pz + 393 -0.191234 39 C pz 407 -0.191234 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.255407D-01 Symmetry=b1u + MO Center= 4.2D-08, -2.1D-10, -5.2D-13, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.112149 16 C px 155 -0.112149 17 C px - 701 -0.112149 68 C px 715 0.112149 69 C px - 304 -0.101507 31 C py 318 -0.101507 32 C py - 540 -0.101507 53 C py 554 -0.101507 54 C py - - Vector 139 Occ=2.000000D+00 E=-5.378705D-01 Symmetry=ag - MO Center= -9.6D-11, -9.5D-11, 2.9D-14, r^2= 8.3D+01 + 235 0.204369 24 C pz 249 0.204369 25 C pz + 619 0.204369 60 C pz 633 0.204369 61 C pz + 119 0.202504 14 C pz 133 0.202504 15 C pz + 735 0.202504 70 C pz 749 0.202504 71 C pz + 179 -0.194070 20 N pz 193 -0.194070 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.257336D-01 Symmetry=b2g + MO Center= -4.3D-08, -2.0D-09, -1.5D-12, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.103446 20 N py 188 -0.103446 21 N py - 670 0.103446 64 N py 684 -0.103446 65 N py - 202 0.099636 22 C py 216 -0.099636 23 C py - 642 0.099636 62 C py 656 -0.099636 63 C py - - Vector 140 Occ=2.000000D+00 E=-5.345064D-01 Symmetry=b3u - MO Center= -5.7D-10, 5.9D-13, 4.3D-15, r^2= 7.8D+01 + 119 0.204350 14 C pz 133 0.204350 15 C pz + 235 0.205265 24 C pz 249 0.205265 25 C pz + 619 -0.205265 60 C pz 633 -0.205265 61 C pz + 735 -0.204350 70 C pz 749 -0.204350 71 C pz + 179 -0.195295 20 N pz 193 -0.195295 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.533137D-01 Symmetry=b1u + MO Center= 6.8D-09, -1.7D-09, 6.0D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.103427 22 C py 216 -0.103427 23 C py - 642 -0.103427 62 C py 656 0.103427 63 C py - 421 0.098132 42 C px 435 0.098132 43 C px - 67 0.095181 9 C px 81 0.095181 10 C px - 775 0.095181 75 C px 789 0.095181 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.247267D-01 Symmetry=b1u - MO Center= -1.8D-09, 4.7D-11, 3.3D-13, r^2= 6.0D+01 + 207 -0.292921 22 C pz 221 -0.292921 23 C pz + 647 -0.292921 62 C pz 661 -0.292921 63 C pz + 147 0.290965 16 C pz 161 0.290965 17 C pz + 707 0.290965 68 C pz 721 0.290965 69 C pz + 143 0.170927 16 C pz 157 0.170927 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.534959D-01 Symmetry=b2g + MO Center= -6.7D-09, -5.7D-10, 4.6D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 -0.134647 28 N pz 597 -0.134647 57 N pz - 97 0.128696 11 N pz 763 0.128696 74 N pz - - Vector 142 Occ=2.000000D+00 E=-5.219838D-01 Symmetry=ag - MO Center= 8.2D-11, -1.2D-10, -9.8D-14, r^2= 7.4D+01 + 207 -0.294114 22 C pz 221 -0.294114 23 C pz + 647 0.294114 62 C pz 661 0.294114 63 C pz + 147 0.290439 16 C pz 161 0.290439 17 C pz + 707 -0.290439 68 C pz 721 -0.290439 69 C pz + 203 -0.171797 22 C pz 217 -0.171797 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.535095D-01 Symmetry=b3g + MO Center= 7.5D-10, 1.5D-09, 1.0D-11, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.144455 3 C py 22 -0.144455 4 C py - 836 0.144455 81 C py 850 -0.144455 82 C py - - Vector 143 Occ=2.000000D+00 E=-5.209002D-01 Symmetry=b1g - MO Center= -9.6D-12, 2.6D-10, 1.4D-23, r^2= 7.1D+01 + 13 0.320884 3 C pz 27 -0.320884 4 C pz + 841 0.320884 81 C pz 855 -0.320884 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177316 14 C pz 133 -0.177316 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.584247D-01 Symmetry=au + MO Center= -1.3D-09, 4.5D-10, 4.9D-12, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 -0.147732 22 C px 215 0.147732 23 C px - 641 -0.147732 62 C px 655 0.147732 63 C px - 141 0.134488 16 C px 155 -0.134488 17 C px - 701 0.134488 68 C px 715 -0.134488 69 C px - - Vector 144 Occ=2.000000D+00 E=-5.199660D-01 Symmetry=b3u - MO Center= 1.8D-10, -4.5D-13, -1.8D-13, r^2= 7.0D+01 + 13 0.358251 3 C pz 27 -0.358251 4 C pz + 841 -0.358251 81 C pz 855 0.358251 82 C pz + 9 0.214086 3 C pz 23 -0.214086 4 C pz + 837 -0.214086 81 C pz 851 0.214086 82 C pz + 147 -0.202198 16 C pz 161 0.202198 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.695843D-01 Symmetry=b3g + MO Center= 1.3D-09, -8.7D-11, 1.4D-12, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.141104 3 C py 22 -0.141104 4 C py - 836 -0.141104 81 C py 850 0.141104 82 C py - - Vector 145 Occ=2.000000D+00 E=-5.171592D-01 Symmetry=b2g - MO Center= 1.6D-09, 4.2D-17, 3.5D-14, r^2= 9.9D+01 + 207 0.251065 22 C pz 221 -0.251065 23 C pz + 647 0.251065 62 C pz 661 -0.251065 63 C pz + 147 -0.219571 16 C pz 161 0.219571 17 C pz + 707 -0.219571 68 C pz 721 0.219571 69 C pz + 341 -0.215659 35 C pz 355 0.215659 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.769950D-01 Symmetry=ag + MO Center= -6.8D-12, 4.0D-12, 3.2D-14, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.182169 11 N pz 763 -0.182169 74 N pz - 41 0.158386 7 C pz 55 0.158386 8 C pz - 805 -0.158386 77 C pz 819 -0.158386 78 C pz - - Vector 146 Occ=2.000000D+00 E=-5.160619D-01 Symmetry=b2u - MO Center= -5.0D-13, 2.3D-10, 9.3D-24, r^2= 8.6D+01 + 168 0.486732 18 H s 170 0.486732 19 H s + 696 0.486732 66 H s 698 0.486732 67 H s + 34 0.351425 5 H s 36 0.351425 6 H s + 830 0.351425 79 H s 832 0.351425 80 H s + 176 -0.334952 20 N s 190 -0.334952 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.770616D-01 Symmetry=b3u + MO Center= -4.7D-12, -1.6D-11, -4.8D-13, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.128958 22 C px 215 -0.128958 23 C px - 641 -0.128958 62 C px 655 0.128958 63 C px - - Vector 147 Occ=2.000000D+00 E=-5.104136D-01 Symmetry=b1u - MO Center= -4.2D-10, 3.8D-11, 3.4D-12, r^2= 7.1D+01 + 168 0.483026 18 H s 170 0.483026 19 H s + 696 -0.483026 66 H s 698 -0.483026 67 H s + 34 0.354505 5 H s 36 0.354505 6 H s + 830 -0.354505 79 H s 832 -0.354505 80 H s + 176 -0.333139 20 N s 190 -0.333139 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.913948D-01 Symmetry=au + MO Center= -2.0D-09, 4.3D-10, 3.4D-12, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.140971 11 N pz 763 0.140971 74 N pz - - Vector 148 Occ=2.000000D+00 E=-5.081678D-01 Symmetry=b1g - MO Center= 9.8D-12, -8.1D-14, -3.6D-24, r^2= 6.5D+01 + 235 0.328762 24 C pz 249 -0.328762 25 C pz + 619 -0.328762 60 C pz 633 0.328762 61 C pz + 207 -0.288968 22 C pz 221 0.288968 23 C pz + 647 0.288968 62 C pz 661 -0.288968 63 C pz + 281 -0.261766 29 C pz 295 0.261766 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.953156D-01 Symmetry=ag + MO Center= 1.1D-07, 7.3D-09, 4.8D-12, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.131898 42 C px 435 -0.131898 43 C px - - Vector 149 Occ=2.000000D+00 E=-5.079846D-01 Symmetry=ag - MO Center= 2.5D-11, 5.5D-11, -1.2D-13, r^2= 5.8D+01 + 34 0.470741 5 H s 36 0.470741 6 H s + 830 0.470741 79 H s 832 0.470741 80 H s + 418 -0.425517 41 H s 448 -0.425517 44 H s + 168 -0.416642 18 H s 170 -0.416642 19 H s + 696 -0.416642 66 H s 698 -0.416642 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.978269D-01 Symmetry=b3u + MO Center= -1.1D-07, -3.7D-12, -1.2D-13, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.153851 42 C py 436 -0.153851 43 C py - - Vector 150 Occ=2.000000D+00 E=-5.006279D-01 Symmetry=b3u - MO Center= 2.0D-10, 5.1D-14, 9.2D-14, r^2= 7.4D+01 + 34 0.586257 5 H s 36 0.586257 6 H s + 830 -0.586257 79 H s 832 -0.586257 80 H s + 168 -0.469040 18 H s 170 -0.469040 19 H s + 696 0.469040 66 H s 698 0.469040 67 H s + 70 -0.444963 9 C s 84 -0.444963 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.991850D-01 Symmetry=b2u + MO Center= -8.7D-13, -8.1D-09, 3.2D-13, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.133437 16 C px 155 0.133437 17 C px - 701 0.133437 68 C px 715 0.133437 69 C px - 201 -0.127704 22 C px 215 -0.127704 23 C px - 641 -0.127704 62 C px 655 -0.127704 63 C px - - Vector 151 Occ=2.000000D+00 E=-4.957889D-01 Symmetry=b2u - MO Center= 6.3D-10, -1.7D-11, -1.4D-12, r^2= 5.3D+01 + 34 0.510270 5 H s 36 -0.510270 6 H s + 830 0.510270 79 H s 832 -0.510270 80 H s + 330 0.482281 33 H s 332 -0.482281 34 H s + 534 0.482281 51 H s 536 -0.482281 52 H s + 108 0.450041 12 H s 110 -0.450041 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.993210D-01 Symmetry=b1g + MO Center= -3.2D-12, 2.5D-12, 2.1D-12, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.140966 28 N py 275 -0.140524 29 C px - 289 0.140524 30 C px 567 0.140524 55 C px - 581 -0.140524 56 C px 596 0.140966 57 N py - - Vector 152 Occ=2.000000D+00 E=-4.940394D-01 Symmetry=ag - MO Center= 7.8D-11, 5.5D-10, -8.6D-13, r^2= 5.3D+01 + 34 0.514410 5 H s 36 -0.514410 6 H s + 830 -0.514410 79 H s 832 0.514410 80 H s + 330 0.477647 33 H s 332 -0.477647 34 H s + 534 -0.477647 51 H s 536 0.477647 52 H s + 108 0.453333 12 H s 110 -0.453333 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.057280D-01 Symmetry=ag + MO Center= -1.7D-11, -2.0D-12, 6.6D-13, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.144697 42 C py 436 -0.144697 43 C py - - Vector 153 Occ=2.000000D+00 E=-4.890212D-01 Symmetry=b3u - MO Center= 1.1D-11, 3.0D-14, 7.1D-14, r^2= 8.2D+01 + 418 0.665030 41 H s 448 0.665030 44 H s + 34 0.461209 5 H s 36 0.461209 6 H s + 830 0.461209 79 H s 832 0.461209 80 H s + 330 -0.430204 33 H s 332 -0.430204 34 H s + 534 -0.430204 51 H s 536 -0.430204 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.107305D-01 Symmetry=b3g + MO Center= 1.5D-09, 7.8D-10, -8.8D-14, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128217 24 C py 244 0.128217 25 C py - 614 0.128217 60 C py 628 -0.128217 61 C py - 202 0.120936 22 C py 216 -0.120936 23 C py - 642 -0.120936 62 C py 656 0.120936 63 C py - - Vector 154 Occ=2.000000D+00 E=-4.881291D-01 Symmetry=b2g - MO Center= 4.6D-10, 9.1D-18, 4.9D-13, r^2= 3.0D+01 + 281 0.236872 29 C pz 295 -0.236872 30 C pz + 573 0.236872 55 C pz 587 -0.236872 56 C pz + 235 -0.213582 24 C pz 249 0.213582 25 C pz + 619 -0.213582 60 C pz 633 0.213582 61 C pz + 309 -0.210553 31 C pz 323 0.210553 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.113887D-01 Symmetry=b3u + MO Center= -1.7D-09, -7.7D-12, 2.4D-13, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 0.204919 28 N pz 597 -0.204919 57 N pz - - Vector 155 Occ=2.000000D+00 E=-4.869507D-01 Symmetry=ag - MO Center= -4.3D-12, -1.1D-10, -2.0D-12, r^2= 6.2D+01 + 330 0.735420 33 H s 332 0.735420 34 H s + 534 -0.735420 51 H s 536 -0.735420 52 H s + 279 -0.401628 29 C px 293 -0.401628 30 C px + 571 -0.401628 55 C px 585 -0.401628 56 C px + 256 0.396247 26 H s 258 0.396247 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.185076D-01 Symmetry=ag + MO Center= -8.8D-11, -3.9D-09, 3.0D-13, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 -0.121485 42 C py 436 0.121485 43 C py - 230 0.120849 24 C py 244 -0.120849 25 C py - 614 0.120849 60 C py 628 -0.120849 61 C py - - Vector 156 Occ=2.000000D+00 E=-4.847758D-01 Symmetry=b1g - MO Center= -2.8D-09, 1.3D-10, -1.5D-12, r^2= 3.0D+01 + 418 0.876159 41 H s 448 0.876159 44 H s + 330 0.516689 33 H s 332 0.516689 34 H s + 534 0.516689 51 H s 536 0.516689 52 H s + 424 -0.499615 42 C s 438 -0.499615 43 C s + 426 0.481725 42 C py 440 -0.481725 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.185464D-01 Symmetry=au + MO Center= 5.2D-13, 8.0D-11, 4.4D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.160538 42 C px 435 -0.160538 43 C px - - Vector 157 Occ=2.000000D+00 E=-4.781476D-01 Symmetry=b3g - MO Center= -3.1D-16, -2.5D-12, 5.8D-13, r^2= 1.2D+01 + 73 0.335050 9 C pz 87 -0.335050 10 C pz + 781 -0.335050 75 C pz 795 0.335050 76 C pz + 119 -0.310067 14 C pz 133 0.310067 15 C pz + 735 0.310067 70 C pz 749 -0.310067 71 C pz + 45 -0.299584 7 C pz 59 0.299584 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.225743D-01 Symmetry=b3g + MO Center= 5.6D-10, 6.3D-10, -4.4D-12, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.204225 37 N pz 379 -0.204225 38 N pz - 481 0.204225 47 N pz 495 -0.204225 48 N pz - - Vector 158 Occ=2.000000D+00 E=-4.758828D-01 Symmetry=b2u - MO Center= 1.9D-09, 1.9D-11, 1.3D-22, r^2= 5.5D+01 + 73 0.270116 9 C pz 87 -0.270116 10 C pz + 781 0.270116 75 C pz 795 -0.270116 76 C pz + 119 -0.257667 14 C pz 133 0.257667 15 C pz + 735 -0.257667 70 C pz 749 0.257667 71 C pz + 45 -0.234126 7 C pz 59 0.234126 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.259815D-01 Symmetry=b2u + MO Center= 1.6D-11, 3.4D-09, 4.9D-13, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.153341 29 C py 290 0.153341 30 C py - 568 0.153341 55 C py 582 0.153341 56 C py - - Vector 159 Occ=2.000000D+00 E=-4.754528D-01 Symmetry=b3u - MO Center= 8.9D-12, -6.8D-11, -3.9D-15, r^2= 1.1D+02 + 418 0.883309 41 H s 448 -0.883309 44 H s + 426 0.859713 42 C py 440 0.859713 43 C py + 34 -0.594804 5 H s 36 0.594804 6 H s + 830 -0.594804 79 H s 832 0.594804 80 H s + 330 0.554075 33 H s 332 -0.554075 34 H s + + Vector 225 Occ=0.000000D+00 E= 2.274773D-01 Symmetry=b1g + MO Center= 1.5D-12, 1.0D-12, -5.3D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.195886 3 C py 22 -0.195886 4 C py - 836 -0.195886 81 C py 850 0.195886 82 C py - - Vector 160 Occ=2.000000D+00 E=-4.753723D-01 Symmetry=ag - MO Center= 1.2D-11, -4.5D-10, -5.4D-13, r^2= 1.1D+02 + 34 0.697832 5 H s 36 -0.697832 6 H s + 830 -0.697832 79 H s 832 0.697832 80 H s + 330 -0.567386 33 H s 332 0.567386 34 H s + 534 0.567386 51 H s 536 -0.567386 52 H s + 256 -0.474699 26 H s 258 0.474699 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.313431D-01 Symmetry=b2u + MO Center= 4.7D-12, 4.8D-10, 2.4D-14, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.193777 3 C py 22 -0.193777 4 C py - 836 0.193777 81 C py 850 -0.193777 82 C py - - Vector 161 Occ=2.000000D+00 E=-4.747871D-01 Symmetry=b1g - MO Center= -3.2D-10, 7.1D-13, -3.1D-21, r^2= 5.0D+01 + 418 1.372076 41 H s 448 -1.372076 44 H s + 426 1.299268 42 C py 440 1.299268 43 C py + 395 -0.774958 39 C px 409 0.774958 40 C px + 455 0.774958 45 C px 469 -0.774958 46 C px + 394 -0.620765 39 C s 408 0.620765 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.339957D-01 Symmetry=b1u + MO Center= 3.6D-11, -3.1D-10, -1.0D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.145266 29 C py 290 0.145266 30 C py - 568 -0.145266 55 C py 582 -0.145266 56 C py - 304 -0.143163 31 C py 318 -0.143163 32 C py - 540 0.143163 53 C py 554 0.143163 54 C py - 230 -0.131750 24 C py 244 -0.131750 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.699459D-01 Symmetry=b2u - MO Center= 4.7D-10, 3.5D-11, 6.6D-23, r^2= 1.0D+02 + 45 0.358968 7 C pz 59 0.358968 8 C pz + 809 0.358968 77 C pz 823 0.358968 78 C pz + 73 -0.335221 9 C pz 87 -0.335221 10 C pz + 781 -0.335221 75 C pz 795 -0.335221 76 C pz + 101 -0.310902 11 N pz 767 -0.310902 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.340171D-01 Symmetry=b2g + MO Center= 1.9D-11, -5.0D-11, 1.1D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186961 11 N py 762 0.186961 74 N py - - Vector 163 Occ=2.000000D+00 E=-4.698674D-01 Symmetry=b1g - MO Center= -1.7D-11, 5.3D-11, -6.5D-23, r^2= 1.0D+02 + 45 0.361635 7 C pz 59 0.361635 8 C pz + 809 -0.361635 77 C pz 823 -0.361635 78 C pz + 73 -0.338177 9 C pz 87 -0.338177 10 C pz + 781 0.338177 75 C pz 795 0.338177 76 C pz + 101 -0.313285 11 N pz 767 0.313285 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.348046D-01 Symmetry=b3u + MO Center= -4.7D-10, 6.4D-13, 1.3D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186958 11 N py 762 -0.186958 74 N py - - Vector 164 Occ=2.000000D+00 E=-4.642216D-01 Symmetry=au - MO Center= -2.2D-16, -2.9D-12, 5.2D-13, r^2= 2.2D+01 + 108 0.705269 12 H s 110 0.705269 13 H s + 756 -0.705269 72 H s 758 -0.705269 73 H s + 2 -0.609232 1 H s 4 -0.609232 2 H s + 862 0.609232 83 H s 864 0.609232 84 H s + 144 -0.539858 16 C s 158 -0.539858 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.351957D-01 Symmetry=ag + MO Center= 1.1D-13, -1.0D-12, 2.7D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.198885 37 N pz 379 -0.198885 38 N pz - 481 -0.198885 47 N pz 495 0.198885 48 N pz - - Vector 165 Occ=2.000000D+00 E=-4.592267D-01 Symmetry=b1g - MO Center= 3.3D-11, -6.9D-12, -1.3D-23, r^2= 1.2D+02 + 108 0.708617 12 H s 110 0.708617 13 H s + 756 0.708617 72 H s 758 0.708617 73 H s + 2 -0.601454 1 H s 4 -0.601454 2 H s + 862 -0.601454 83 H s 864 -0.601454 84 H s + 144 -0.551166 16 C s 158 -0.551166 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.366227D-01 Symmetry=b1g + MO Center= 8.2D-12, 1.5D-12, 3.4D-14, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173551 3 C px 21 -0.173551 4 C px - 835 0.173551 81 C px 849 -0.173551 82 C px - - Vector 166 Occ=2.000000D+00 E=-4.592266D-01 Symmetry=b2u - MO Center= -1.4D-11, -7.0D-12, 6.1D-24, r^2= 1.2D+02 + 108 0.684691 12 H s 110 -0.684691 13 H s + 756 -0.684691 72 H s 758 0.684691 73 H s + 144 -0.580663 16 C s 158 0.580663 17 C s + 704 0.580663 68 C s 718 -0.580663 69 C s + 330 -0.556143 33 H s 332 0.556143 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.367330D-01 Symmetry=b1u + MO Center= -5.4D-09, -2.6D-10, 4.3D-12, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173547 3 C px 21 -0.173547 4 C px - 835 -0.173547 81 C px 849 0.173547 82 C px - - Vector 167 Occ=2.000000D+00 E=-4.378952D-01 Symmetry=b3g - MO Center= 1.3D-15, -4.5D-11, 2.4D-14, r^2= 6.5D+01 + 309 -0.351515 31 C pz 323 -0.351515 32 C pz + 545 -0.351515 53 C pz 559 -0.351515 54 C pz + 281 0.337004 29 C pz 295 0.337004 30 C pz + 573 0.337004 55 C pz 587 0.337004 56 C pz + 267 0.297575 28 N pz 601 0.297575 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.371572D-01 Symmetry=b2g + MO Center= 5.6D-09, -7.4D-11, 3.3D-12, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.127617 9 C pz 83 -0.127617 10 C pz - 777 0.127617 75 C pz 791 -0.127617 76 C pz - 277 -0.123002 29 C pz 291 0.123002 30 C pz - 569 -0.123002 55 C pz 583 0.123002 56 C pz - - Vector 168 Occ=2.000000D+00 E=-4.336206D-01 Symmetry=b1g - MO Center= -1.1D-10, -3.0D-12, 4.7D-23, r^2= 1.0D+01 + 309 -0.355099 31 C pz 323 -0.355099 32 C pz + 545 0.355099 53 C pz 559 0.355099 54 C pz + 281 0.338536 29 C pz 295 0.338536 30 C pz + 573 -0.338536 55 C pz 587 -0.338536 56 C pz + 267 0.300133 28 N pz 601 -0.300133 57 N pz + + Vector 234 Occ=0.000000D+00 E= 2.371830D-01 Symmetry=b2u + MO Center= 1.3D-12, 4.8D-10, -4.7D-13, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.272082 37 N py 378 0.272082 38 N py - 480 -0.272082 47 N py 494 -0.272082 48 N py - 368 0.201781 37 N py 382 0.201781 38 N py - 484 -0.201781 47 N py 498 -0.201781 48 N py - - Vector 169 Occ=2.000000D+00 E=-4.315968D-01 Symmetry=au - MO Center= -8.9D-16, 8.0D-13, -9.5D-14, r^2= 6.4D+01 + 108 0.657712 12 H s 110 -0.657712 13 H s + 756 0.657712 72 H s 758 -0.657712 73 H s + 144 -0.551555 16 C s 158 0.551555 17 C s + 704 -0.551555 68 C s 718 0.551555 69 C s + 330 -0.546644 33 H s 332 0.546644 34 H s + + Vector 235 Occ=0.000000D+00 E= 2.538492D-01 Symmetry=b3u + MO Center= -9.9D-12, 6.7D-12, -1.8D-12, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.133921 37 N pz 379 -0.133921 38 N pz - 481 -0.133921 47 N pz 495 0.133921 48 N pz - 69 0.131479 9 C pz 83 -0.131479 10 C pz - 777 -0.131479 75 C pz 791 0.131479 76 C pz - - Vector 170 Occ=2.000000D+00 E=-4.310470D-01 Symmetry=b2u - MO Center= 5.2D-11, -7.1D-14, 9.6D-23, r^2= 1.0D+01 + 256 0.789959 26 H s 258 0.789959 27 H s + 608 -0.789959 58 H s 610 -0.789959 59 H s + 204 -0.588327 22 C s 218 -0.588327 23 C s + 644 0.588327 62 C s 658 0.588327 63 C s + 2 0.483208 1 H s 4 0.483208 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.542494D-01 Symmetry=ag + MO Center= 2.5D-12, 5.0D-12, -2.2D-12, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.273687 37 N py 378 0.273687 38 N py - 480 0.273687 47 N py 494 0.273687 48 N py - 368 0.199291 37 N py 382 0.199291 38 N py - 484 0.199291 47 N py 498 0.199291 48 N py - - Vector 171 Occ=2.000000D+00 E=-4.229624D-01 Symmetry=b1u - MO Center= 7.5D-11, 1.7D-11, -3.3D-13, r^2= 2.2D+01 + 256 0.776609 26 H s 258 0.776609 27 H s + 608 0.776609 58 H s 610 0.776609 59 H s + 204 -0.600940 22 C s 218 -0.600940 23 C s + 644 -0.600940 62 C s 658 -0.600940 63 C s + 2 0.487401 1 H s 4 0.487401 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.604813D-01 Symmetry=b2u + MO Center= 2.7D-13, 1.4D-11, 2.4D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160682 35 C pz 351 -0.160682 36 C pz - 509 -0.160682 49 C pz 523 -0.160682 50 C pz - - Vector 172 Occ=2.000000D+00 E=-3.973237D-01 Symmetry=ag - MO Center= 4.5D-08, 2.9D-11, 6.6D-14, r^2= 2.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 256 0.750937 26 H s 258 -0.750937 27 H s + 608 0.750937 58 H s 610 -0.750937 59 H s + 2 0.729522 1 H s 4 -0.729522 2 H s + 862 0.729522 83 H s 864 -0.729522 84 H s + 11 0.540397 3 C px 25 -0.540397 4 C px + + Vector 238 Occ=0.000000D+00 E= 2.605557D-01 Symmetry=au + MO Center= -6.0D-10, -6.0D-11, -2.4D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324053 28 N px 595 -0.324053 57 N px - 265 0.241421 28 N px 599 -0.241421 57 N px - - Vector 173 Occ=2.000000D+00 E=-3.947415D-01 Symmetry=b3u - MO Center= -4.6D-08, 1.1D-11, -2.8D-13, r^2= 2.8D+01 + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410291 35 C pz 355 -0.410291 36 C pz + 513 -0.410291 49 C pz 527 0.410291 50 C pz + 369 -0.264046 37 N pz 383 0.264046 38 N pz + 485 0.264046 47 N pz 499 -0.264046 48 N pz + 309 -0.255944 31 C pz 323 0.255944 32 C pz + + Vector 239 Occ=0.000000D+00 E= 2.607590D-01 Symmetry=b1g + MO Center= 3.4D-12, -9.2D-12, 2.4D-10, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321340 28 N px 595 0.321340 57 N px - 265 0.240636 28 N px 599 0.240636 57 N px - - Vector 174 Occ=2.000000D+00 E=-3.861486D-01 Symmetry=b2g - MO Center= 1.6D-10, 3.2D-11, 2.2D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144740 14 C pz 129 0.144740 15 C pz - 231 -0.145128 24 C pz 245 -0.145128 25 C pz - 615 0.145128 60 C pz 629 0.145128 61 C pz - 731 -0.144740 70 C pz 745 -0.144740 71 C pz - - Vector 175 Occ=2.000000D+00 E=-3.841175D-01 Symmetry=b3g - MO Center= -4.4D-16, -4.2D-11, 6.3D-14, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133506 31 C pz 319 -0.133506 32 C pz - 541 0.133506 53 C pz 555 -0.133506 54 C pz - 41 0.129638 7 C pz 55 -0.129638 8 C pz - 805 0.129638 77 C pz 819 -0.129638 78 C pz - 69 0.122899 9 C pz 83 -0.122899 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.823614D-01 Symmetry=b1u - MO Center= -5.4D-10, -1.3D-16, 2.5D-13, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160922 28 N pz 597 0.160922 57 N pz - - Vector 177 Occ=2.000000D+00 E=-3.754021D-01 Symmetry=au - MO Center= 4.4D-10, 1.3D-10, -1.1D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129470 7 C pz 55 -0.129470 8 C pz - 805 -0.129470 77 C pz 819 0.129470 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126747 29 C pz 291 -0.126747 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.724807D-01 Symmetry=b3u - MO Center= -1.6D-11, 3.3D-12, -1.7D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349197 11 N px 761 0.349197 74 N px - 99 0.252146 11 N px 765 0.252146 74 N px - 98 0.151738 11 N s 764 -0.151738 74 N s - - Vector 179 Occ=2.000000D+00 E=-3.724791D-01 Symmetry=ag - MO Center= -1.0D-11, 3.0D-12, 8.5D-13, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349186 11 N px 761 -0.349186 74 N px - 99 0.252088 11 N px 765 -0.252088 74 N px - 98 0.151779 11 N s 764 0.151779 74 N s - - Vector 180 Occ=2.000000D+00 E=-3.697619D-01 Symmetry=b2g - MO Center= 3.2D-11, -2.1D-10, -7.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189361 20 N pz 189 0.189361 21 N pz - 671 -0.189361 64 N pz 685 -0.189361 65 N pz - 143 -0.168973 16 C pz 157 -0.168973 17 C pz - 703 0.168973 68 C pz 717 0.168973 69 C pz - 203 -0.164077 22 C pz 217 -0.164077 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.692317D-01 Symmetry=b1u - MO Center= 2.0D-10, -6.8D-17, -2.4D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191772 20 N pz 189 0.191772 21 N pz - 671 0.191772 64 N pz 685 0.191772 65 N pz - 143 -0.171847 16 C pz 157 -0.171847 17 C pz - 703 -0.171847 68 C pz 717 -0.171847 69 C pz - 203 -0.158241 22 C pz 217 -0.158241 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.683318D-01 Symmetry=b3g - MO Center= -1.2D-10, -6.7D-13, 1.1D-12, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.195966 20 N pz 189 -0.195966 21 N pz - 671 0.195966 64 N pz 685 -0.195966 65 N pz - 143 -0.167745 16 C pz 157 0.167745 17 C pz - 703 -0.167745 68 C pz 717 0.167745 69 C pz - 203 -0.165497 22 C pz 217 0.165497 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.679794D-01 Symmetry=au - MO Center= 4.8D-11, 2.2D-11, 1.1D-12, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206170 20 N pz 189 -0.206170 21 N pz - 671 -0.206170 64 N pz 685 0.206170 65 N pz - 179 0.164042 20 N pz 193 -0.164042 21 N pz - 675 -0.164042 64 N pz 689 0.164042 65 N pz - 143 -0.155917 16 C pz 157 0.155917 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.480332D-01 Symmetry=b3u - MO Center= 4.0D-10, 2.1D-12, 2.1D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214295 37 N py 378 -0.214295 38 N py - 480 -0.214295 47 N py 494 0.214295 48 N py - 368 0.170824 37 N py 382 -0.170824 38 N py - 484 -0.170824 47 N py 498 0.170824 48 N py - 336 -0.161322 35 C py 350 0.161322 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.474169D-01 Symmetry=ag - MO Center= 2.8D-12, 1.8D-11, 8.5D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211062 37 N py 378 -0.211062 38 N py - 480 0.211062 47 N py 494 -0.211062 48 N py - 368 0.169586 37 N py 382 -0.169586 38 N py - 484 0.169586 47 N py 498 -0.169586 48 N py - 336 -0.154210 35 C py 350 0.154210 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.417047D-01 Symmetry=b2g - MO Center= -7.2D-12, -2.4D-11, -3.5D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247143 11 N pz 763 0.247143 74 N pz - 9 0.225711 3 C pz 23 0.225711 4 C pz - 837 -0.225711 81 C pz 851 -0.225711 82 C pz - 101 -0.186570 11 N pz 767 0.186570 74 N pz - 13 0.167462 3 C pz 27 0.167462 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.414269D-01 Symmetry=b1u - MO Center= 8.3D-11, 3.5D-11, -8.7D-13, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.251991 11 N pz 763 0.251991 74 N pz - 9 -0.226726 3 C pz 23 -0.226726 4 C pz - 837 -0.226726 81 C pz 851 -0.226726 82 C pz - 101 0.190081 11 N pz 767 0.190081 74 N pz - 13 -0.168412 3 C pz 27 -0.168412 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.354354D-01 Symmetry=b2g - MO Center= -9.9D-11, 6.5D-14, -4.4D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222362 39 C pz 407 0.222362 40 C pz - 453 -0.222362 45 C pz 467 -0.222362 46 C pz - 337 -0.178039 35 C pz 351 -0.178039 36 C pz - 509 0.178039 49 C pz 523 0.178039 50 C pz - 263 0.174856 28 N pz 597 -0.174856 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.243876D-01 Symmetry=b3g - MO Center= -3.8D-10, -3.1D-11, 3.3D-14, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275350 42 C pz 437 -0.275350 43 C pz - 427 0.209831 42 C pz 441 -0.209831 43 C pz - - Vector 190 Occ=2.000000D+00 E=-2.655063D-01 Symmetry=b1u - MO Center= 1.5D-08, -2.3D-11, -1.1D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167500 29 C pz 291 0.167500 30 C pz - 569 0.167500 55 C pz 583 0.167500 56 C pz - 263 -0.160146 28 N pz 597 -0.160146 57 N pz - 69 0.155301 9 C pz 83 0.155301 10 C pz - 777 0.155301 75 C pz 791 0.155301 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.651138D-01 Symmetry=b2g - MO Center= -1.5D-08, 8.4D-11, 1.8D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168432 29 C pz 291 0.168432 30 C pz - 569 -0.168432 55 C pz 583 -0.168432 56 C pz - 69 0.156044 9 C pz 83 0.156044 10 C pz - 777 -0.156044 75 C pz 791 -0.156044 76 C pz - 263 -0.150698 28 N pz 597 0.150698 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.620324D-01 Symmetry=au - MO Center= -1.3D-15, -3.6D-11, 4.2D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147512 7 C pz 55 -0.147512 8 C pz - 805 -0.147512 77 C pz 819 0.147512 78 C pz - 115 -0.142035 14 C pz 129 0.142035 15 C pz - 731 0.142035 70 C pz 745 -0.142035 71 C pz - 305 -0.138030 31 C pz 319 0.138030 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.547594D-01 Symmetry=b3g - MO Center= 1.0D-11, 3.7D-12, -1.0D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139672 7 C pz 55 -0.139672 8 C pz - 805 0.139672 77 C pz 819 -0.139672 78 C pz - 115 -0.137521 14 C pz 129 0.137521 15 C pz - 305 -0.137459 31 C pz 319 0.137459 32 C pz - 541 -0.137459 53 C pz 555 0.137459 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.490390D-02 Symmetry=b1u - MO Center= -2.3D-13, 1.4D-17, 1.7D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185986 28 N pz 597 0.185986 57 N pz - 267 0.184563 28 N pz 601 0.184563 57 N pz - 365 0.151769 37 N pz 379 0.151769 38 N pz - 481 0.151769 47 N pz 495 0.151769 48 N pz - - Vector 195 Occ=0.000000D+00 E=-4.283122D-02 Symmetry=b2g - MO Center= 2.6D-11, -6.9D-14, -1.7D-14, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.148903 28 N pz 267 0.149642 28 N pz - 597 -0.148903 57 N pz 601 -0.149642 57 N pz - 73 0.143779 9 C pz 87 0.143779 10 C pz - 781 -0.143779 75 C pz 795 -0.143779 76 C pz - 69 0.140674 9 C pz 83 0.140674 10 C pz - - Vector 196 Occ=0.000000D+00 E=-3.947856D-02 Symmetry=au - MO Center= 0.0D+00, 2.1D-14, -3.5D-13, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.124033 20 N pz 193 -0.124033 21 N pz - 675 -0.124033 64 N pz 689 0.124033 65 N pz - 305 0.120669 31 C pz 319 -0.120669 32 C pz - 541 -0.120669 53 C pz 555 0.120669 54 C pz - 309 0.115667 31 C pz 323 -0.115667 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.038119D-02 Symmetry=b3g - MO Center= -2.2D-10, 7.9D-11, -5.9D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137361 31 C pz 309 0.136934 31 C pz - 319 -0.137361 32 C pz 323 -0.136934 32 C pz - 541 0.137361 53 C pz 545 0.136934 53 C pz - 555 -0.137361 54 C pz 559 -0.136934 54 C pz - 179 0.130547 20 N pz 193 -0.130547 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.744142D-02 Symmetry=b1u - MO Center= 5.1D-10, -8.2D-11, -6.5D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152969 42 C pz 441 -0.152969 43 C pz - - Vector 199 Occ=0.000000D+00 E= 2.097518D-02 Symmetry=b2g - MO Center= -4.9D-10, 5.3D-13, 2.4D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265890 37 N pz 383 0.265890 38 N pz - 485 -0.265890 47 N pz 499 -0.265890 48 N pz - 365 0.249501 37 N pz 379 0.249501 38 N pz - 481 -0.249501 47 N pz 495 -0.249501 48 N pz - - Vector 200 Occ=0.000000D+00 E= 3.751701D-02 Symmetry=au - MO Center= 2.2D-10, -1.1D-13, 8.0D-14, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197454 39 C pz 411 -0.197454 40 C pz - 457 -0.197454 45 C pz 471 0.197454 46 C pz - 393 0.173635 39 C pz 407 -0.173635 40 C pz - 453 -0.173635 45 C pz 467 0.173635 46 C pz - 341 -0.162901 35 C pz 355 0.162901 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.771758D-02 Symmetry=b3g - MO Center= 2.5D-08, 8.4D-09, 5.2D-11, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163764 22 C pz 221 0.163764 23 C pz - 647 -0.163764 62 C pz 661 0.163764 63 C pz - 147 0.154433 16 C pz 161 -0.154433 17 C pz - 707 0.154433 68 C pz 721 -0.154433 69 C pz - 13 0.151856 3 C pz 27 -0.151856 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.932106D-02 Symmetry=au - MO Center= -2.3D-08, -5.9D-14, 1.6D-14, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247829 39 C pz 411 -0.247829 40 C pz - 457 -0.247829 45 C pz 471 0.247829 46 C pz - 393 0.207747 39 C pz 407 -0.207747 40 C pz - 453 -0.207747 45 C pz 467 0.207747 46 C pz - 309 0.173437 31 C pz 323 -0.173437 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.264977D-02 Symmetry=b1u - MO Center= -2.2D-13, -4.9D-10, -7.5D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451400 42 C pz 441 0.451400 43 C pz - 423 0.296351 42 C pz 437 0.296351 43 C pz - 397 -0.272185 39 C pz 411 -0.272185 40 C pz - 457 -0.272185 45 C pz 471 -0.272185 46 C pz - 393 -0.191294 39 C pz 407 -0.191294 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.256229D-01 Symmetry=b1u - MO Center= 4.3D-08, -5.0D-11, -9.1D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204408 24 C pz 249 0.204408 25 C pz - 619 0.204408 60 C pz 633 0.204408 61 C pz - 119 0.202617 14 C pz 133 0.202617 15 C pz - 735 0.202617 70 C pz 749 0.202617 71 C pz - 179 -0.194119 20 N pz 193 -0.194119 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.258238D-01 Symmetry=b2g - MO Center= -4.3D-08, 8.7D-14, 3.8D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204460 14 C pz 133 0.204460 15 C pz - 235 0.205305 24 C pz 249 0.205305 25 C pz - 619 -0.205305 60 C pz 633 -0.205305 61 C pz - 735 -0.204460 70 C pz 749 -0.204460 71 C pz - 179 -0.195343 20 N pz 193 -0.195343 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.533069D-01 Symmetry=b1u - MO Center= 2.9D-10, -8.3D-09, -1.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.293031 22 C pz 221 -0.293031 23 C pz - 647 -0.293031 62 C pz 661 -0.293031 63 C pz - 147 0.290922 16 C pz 161 0.290922 17 C pz - 707 0.290922 68 C pz 721 0.290922 69 C pz - 143 0.170878 16 C pz 157 0.170878 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.534872D-01 Symmetry=b2g - MO Center= -2.6D-10, -1.5D-10, -1.9D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294221 22 C pz 221 -0.294221 23 C pz - 647 0.294221 62 C pz 661 0.294221 63 C pz - 147 0.290395 16 C pz 161 0.290395 17 C pz - 707 -0.290395 68 C pz 721 -0.290395 69 C pz - 203 -0.171838 22 C pz 217 -0.171838 23 C pz - - Vector 208 Occ=0.000000D+00 E= 1.537356D-01 Symmetry=b3g - MO Center= -1.1D-13, 4.5D-10, 5.5D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.321205 3 C pz 27 -0.321205 4 C pz - 841 0.321205 81 C pz 855 -0.321205 82 C pz - 9 0.192962 3 C pz 23 -0.192962 4 C pz - 837 0.192962 81 C pz 851 -0.192962 82 C pz - 119 0.177319 14 C pz 133 -0.177319 15 C pz - - Vector 209 Occ=0.000000D+00 E= 1.587664D-01 Symmetry=au - MO Center= -2.0D-09, 2.5D-12, 3.4D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358436 3 C pz 27 -0.358436 4 C pz - 841 -0.358436 81 C pz 855 0.358436 82 C pz - 9 0.214072 3 C pz 23 -0.214072 4 C pz - 837 -0.214072 81 C pz 851 0.214072 82 C pz - 147 -0.202087 16 C pz 161 0.202087 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.694957D-01 Symmetry=b3g - MO Center= 8.5D-13, 8.1D-11, 2.5D-13, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251090 22 C pz 221 -0.251090 23 C pz - 647 0.251090 62 C pz 661 -0.251090 63 C pz - 147 -0.219414 16 C pz 161 0.219414 17 C pz - 707 -0.219414 68 C pz 721 0.219414 69 C pz - 341 -0.215763 35 C pz 355 0.215763 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.774557D-01 Symmetry=ag - MO Center= -3.2D-13, -9.1D-12, -7.7D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483791 18 H s 170 0.483791 19 H s - 696 0.483791 66 H s 698 0.483791 67 H s - 34 0.352980 5 H s 36 0.352980 6 H s - 830 0.352980 79 H s 832 0.352980 80 H s - 176 -0.334626 20 N s 190 -0.334626 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.775209D-01 Symmetry=b3u - MO Center= -3.0D-12, 5.2D-12, 2.9D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.480146 18 H s 170 0.480146 19 H s - 696 -0.480146 66 H s 698 -0.480146 67 H s - 34 0.355967 5 H s 36 0.355967 6 H s - 830 -0.355967 79 H s 832 -0.355967 80 H s - 176 -0.332841 20 N s 190 -0.332841 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.912849D-01 Symmetry=au - MO Center= -1.4D-09, 3.0D-10, 3.8D-12, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328827 24 C pz 249 -0.328827 25 C pz - 619 -0.328827 60 C pz 633 0.328827 61 C pz - 207 -0.289111 22 C pz 221 0.289111 23 C pz - 647 0.289111 62 C pz 661 -0.289111 63 C pz - 281 -0.261786 29 C pz 295 0.261786 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.955549D-01 Symmetry=ag - MO Center= -2.1D-14, 4.0D-12, -3.7D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.461393 5 H s 36 0.461393 6 H s - 830 0.461393 79 H s 832 0.461393 80 H s - 418 -0.440594 41 H s 448 -0.440594 44 H s - 168 -0.414688 18 H s 170 -0.414688 19 H s - 696 -0.414688 66 H s 698 -0.414688 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.983282D-01 Symmetry=b3u - MO Center= 2.9D-12, -2.7D-13, 7.9D-14, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.583509 5 H s 36 0.583509 6 H s - 830 -0.583509 79 H s 832 -0.583509 80 H s - 168 -0.470439 18 H s 170 -0.470439 19 H s - 696 0.470439 66 H s 698 0.470439 67 H s - 70 -0.443986 9 C s 84 -0.443986 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.993946D-01 Symmetry=b2u - MO Center= -3.1D-15, 6.0D-12, 3.5D-13, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.508194 5 H s 36 -0.508194 6 H s - 830 0.508194 79 H s 832 -0.508194 80 H s - 330 0.485126 33 H s 332 -0.485126 34 H s - 534 0.485126 51 H s 536 -0.485126 52 H s - 108 0.448374 12 H s 110 -0.448374 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.995352D-01 Symmetry=b1g - MO Center= 2.8D-13, 8.4D-13, 4.3D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.512440 5 H s 36 -0.512440 6 H s - 830 -0.512440 79 H s 832 0.512440 80 H s - 330 0.480389 33 H s 332 -0.480389 34 H s - 534 -0.480389 51 H s 536 0.480389 52 H s - 108 0.451756 12 H s 110 -0.451756 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.057928D-01 Symmetry=ag - MO Center= 2.2D-12, -1.6D-12, -1.9D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.666072 41 H s 448 0.666072 44 H s - 34 0.467481 5 H s 36 0.467481 6 H s - 830 0.467481 79 H s 832 0.467481 80 H s - 424 -0.425837 42 C s 438 -0.425837 43 C s - 330 -0.419811 33 H s 332 -0.419811 34 H s - - Vector 219 Occ=0.000000D+00 E= 2.107594D-01 Symmetry=b3g - MO Center= 3.5D-09, 4.6D-10, 1.0D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236771 29 C pz 295 -0.236771 30 C pz - 573 0.236771 55 C pz 587 -0.236771 56 C pz - 235 -0.213519 24 C pz 249 0.213519 25 C pz - 619 -0.213519 60 C pz 633 0.213519 61 C pz - 309 -0.210460 31 C pz 323 0.210460 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.116984D-01 Symmetry=b3u - MO Center= 3.0D-12, -6.4D-12, 2.3D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.735938 33 H s 332 0.735938 34 H s - 534 -0.735938 51 H s 536 -0.735938 52 H s - 279 -0.400114 29 C px 293 -0.400114 30 C px - 571 -0.400114 55 C px 585 -0.400114 56 C px - 256 0.392981 26 H s 258 0.392981 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.184298D-01 Symmetry=ag - MO Center= 5.2D-13, 1.9D-12, 7.7D-14, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.869877 41 H s 448 0.869877 44 H s - 330 0.524095 33 H s 332 0.524095 34 H s - 534 0.524095 51 H s 536 0.524095 52 H s - 424 -0.494817 42 C s 438 -0.494817 43 C s - 426 0.479417 42 C py 440 -0.479417 43 C py - - Vector 222 Occ=0.000000D+00 E= 2.188165D-01 Symmetry=au - MO Center= -2.1D-09, 2.5D-11, 3.4D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335149 9 C pz 87 -0.335149 10 C pz - 781 -0.335149 75 C pz 795 0.335149 76 C pz - 119 -0.310260 14 C pz 133 0.310260 15 C pz - 735 0.310260 70 C pz 749 -0.310260 71 C pz - 45 -0.299580 7 C pz 59 0.299580 8 C pz - - Vector 223 Occ=0.000000D+00 E= 2.226967D-01 Symmetry=b3g - MO Center= 1.9D-10, 4.8D-11, -8.8D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270094 9 C pz 87 -0.270094 10 C pz - 781 0.270094 75 C pz 795 -0.270094 76 C pz - 119 -0.257711 14 C pz 133 0.257711 15 C pz - 735 -0.257711 70 C pz 749 0.257711 71 C pz - 45 -0.234046 7 C pz 59 0.234046 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.260516D-01 Symmetry=b2u - MO Center= 3.0D-12, 9.1D-12, -4.9D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.942351 41 H s 448 -0.942351 44 H s - 426 0.915381 42 C py 440 0.915381 43 C py - 395 -0.588667 39 C px 409 0.588667 40 C px - 455 0.588667 45 C px 469 -0.588667 46 C px - 34 -0.579725 5 H s 36 0.579725 6 H s - - Vector 225 Occ=0.000000D+00 E= 2.278808D-01 Symmetry=b1g - MO Center= 1.4D-12, 1.4D-12, -6.2D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.698633 5 H s 36 -0.698633 6 H s - 830 -0.698633 79 H s 832 0.698633 80 H s - 330 -0.569861 33 H s 332 0.569861 34 H s - 534 0.569861 51 H s 536 -0.569861 52 H s - 256 -0.470315 26 H s 258 0.470315 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.310888D-01 Symmetry=b2u - MO Center= 7.0D-12, -6.6D-12, 3.7D-12, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.341511 41 H s 448 -1.341511 44 H s - 426 1.267518 42 C py 440 1.267518 43 C py - 395 -0.751543 39 C px 409 0.751543 40 C px - 455 0.751543 45 C px 469 -0.751543 46 C px - 394 -0.610029 39 C s 408 0.610029 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.343205D-01 Symmetry=b1u - MO Center= -1.0D-12, -5.8D-10, -3.1D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.359549 7 C pz 59 0.359549 8 C pz - 809 0.359549 77 C pz 823 0.359549 78 C pz - 73 -0.335891 9 C pz 87 -0.335891 10 C pz - 781 -0.335891 75 C pz 795 -0.335891 76 C pz - 101 -0.311345 11 N pz 767 -0.311345 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.343453D-01 Symmetry=b2g - MO Center= 1.1D-11, -3.4D-11, -1.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.362054 7 C pz 59 0.362054 8 C pz - 809 -0.362054 77 C pz 823 -0.362054 78 C pz - 73 -0.338678 9 C pz 87 -0.338678 10 C pz - 781 0.338678 75 C pz 795 0.338678 76 C pz - 101 -0.313584 11 N pz 767 0.313584 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.351935D-01 Symmetry=b3u - MO Center= -9.2D-13, 3.3D-12, -3.3D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.703926 12 H s 110 0.703926 13 H s - 756 -0.703926 72 H s 758 -0.703926 73 H s - 2 -0.609526 1 H s 4 -0.609526 2 H s - 862 0.609526 83 H s 864 0.609526 84 H s - 144 -0.538173 16 C s 158 -0.538173 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.355735D-01 Symmetry=ag - MO Center= -4.6D-13, -5.2D-12, -6.2D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.707482 12 H s 110 0.707482 13 H s - 756 0.707482 72 H s 758 0.707482 73 H s - 2 -0.601884 1 H s 4 -0.601884 2 H s - 862 -0.601884 83 H s 864 -0.601884 84 H s - 144 -0.549614 16 C s 158 -0.549614 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.367236D-01 Symmetry=b1g - MO Center= 7.5D-12, -3.8D-12, -2.0D-13, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.682731 12 H s 110 -0.682731 13 H s - 756 -0.682731 72 H s 758 0.682731 73 H s - 144 -0.579694 16 C s 158 0.579694 17 C s - 704 0.579694 68 C s 718 -0.579694 69 C s - 330 -0.553552 33 H s 332 0.553552 34 H s - - Vector 232 Occ=0.000000D+00 E= 2.367850D-01 Symmetry=b1u - MO Center= 8.0D-09, -1.8D-10, 2.8D-12, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.352060 31 C pz 323 -0.352060 32 C pz - 545 -0.352060 53 C pz 559 -0.352060 54 C pz - 281 0.337410 29 C pz 295 0.337410 30 C pz - 573 0.337410 55 C pz 587 0.337410 56 C pz - 267 0.298052 28 N pz 601 0.298052 57 N pz - - Vector 233 Occ=0.000000D+00 E= 2.372030D-01 Symmetry=b2u - MO Center= -2.5D-13, 2.8D-14, -2.1D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658998 12 H s 110 -0.658998 13 H s - 756 0.658998 72 H s 758 -0.658998 73 H s - 144 -0.553645 16 C s 158 0.553645 17 C s - 704 -0.553645 68 C s 718 0.553645 69 C s - 330 -0.546630 33 H s 332 0.546630 34 H s - - Vector 234 Occ=0.000000D+00 E= 2.372048D-01 Symmetry=b2g - MO Center= -7.9D-09, -1.5D-10, -3.7D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355483 31 C pz 323 -0.355483 32 C pz - 545 0.355483 53 C pz 559 0.355483 54 C pz - 281 0.338802 29 C pz 295 0.338802 30 C pz - 573 -0.338802 55 C pz 587 -0.338802 56 C pz - 267 0.300476 28 N pz 601 -0.300476 57 N pz - - Vector 235 Occ=0.000000D+00 E= 2.541794D-01 Symmetry=b3u - MO Center= -1.2D-12, -2.0D-12, 1.1D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.789962 26 H s 258 0.789962 27 H s - 608 -0.789962 58 H s 610 -0.789962 59 H s - 204 -0.587606 22 C s 218 -0.587606 23 C s - 644 0.587606 62 C s 658 0.587606 63 C s - 2 0.483505 1 H s 4 0.483505 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.545757D-01 Symmetry=ag - MO Center= 1.4D-12, 5.0D-12, -1.2D-12, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.777068 26 H s 258 0.777068 27 H s - 608 0.777068 58 H s 610 0.777068 59 H s - 204 -0.600610 22 C s 218 -0.600610 23 C s - 644 -0.600610 62 C s 658 -0.600610 63 C s - 2 0.487523 1 H s 4 0.487523 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.603271D-01 Symmetry=au - MO Center= -4.7D-10, 4.7D-12, -1.1D-12, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410296 35 C pz 355 -0.410296 36 C pz - 513 -0.410296 49 C pz 527 0.410296 50 C pz - 369 -0.264058 37 N pz 383 0.264058 38 N pz - 485 0.264058 47 N pz 499 -0.264058 48 N pz - 309 -0.255936 31 C pz 323 0.255936 32 C pz - - Vector 238 Occ=0.000000D+00 E= 2.608583D-01 Symmetry=b2u - MO Center= -7.2D-13, -1.7D-12, -1.5D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.750920 26 H s 258 -0.750920 27 H s - 608 0.750920 58 H s 610 -0.750920 59 H s - 2 0.730891 1 H s 4 -0.730891 2 H s - 862 0.730891 83 H s 864 -0.730891 84 H s - 11 0.540649 3 C px 25 -0.540649 4 C px - - Vector 239 Occ=0.000000D+00 E= 2.611459D-01 Symmetry=b1g - MO Center= 1.6D-12, 1.5D-13, -5.5D-12, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.745432 1 H s 4 -0.745432 2 H s - 256 0.747545 26 H s 258 -0.747545 27 H s - 608 -0.747545 58 H s 610 0.747545 59 H s - 862 -0.745432 83 H s 864 0.745432 84 H s - 11 0.547273 3 C px 25 -0.547273 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.669797D-01 Symmetry=b3u - MO Center= -1.1D-11, 1.8D-12, 3.2D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.811952 12 H s 110 0.811952 13 H s - 756 -0.811952 72 H s 758 -0.811952 73 H s - 256 -0.556966 26 H s 258 -0.556966 27 H s - 608 0.556966 58 H s 610 0.556966 59 H s - 10 -0.530964 3 C s 24 -0.530964 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.672694D-01 Symmetry=ag - MO Center= -8.1D-12, 1.1D-11, 9.3D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.802030 12 H s 110 0.802030 13 H s - 756 0.802030 72 H s 758 0.802030 73 H s - 256 -0.623547 26 H s 258 -0.623547 27 H s - 608 -0.623547 58 H s 610 -0.623547 59 H s - 10 -0.514970 3 C s 24 -0.514970 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.683489D-01 Symmetry=b3u - MO Center= -2.7D-12, 1.3D-12, -3.5D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.869544 37 N s 380 0.869544 38 N s - 482 -0.869544 47 N s 496 -0.869544 48 N s - 232 -0.622729 24 C s 246 -0.622729 25 C s - 616 0.622729 60 C s 630 0.622729 61 C s - 339 -0.494436 35 C px 353 -0.494436 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.730476D-01 Symmetry=b2u - MO Center= 3.9D-12, -5.5D-12, 2.7D-12, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.811853 1 H s 4 -0.811853 2 H s - 862 0.811853 83 H s 864 -0.811853 84 H s - 12 0.534233 3 C py 26 0.534233 4 C py - 840 0.534233 81 C py 854 0.534233 82 C py - 108 0.529531 12 H s 110 -0.529531 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.731896D-01 Symmetry=b1g - MO Center= 5.6D-12, 5.7D-13, -8.5D-13, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.797985 1 H s 4 -0.797985 2 H s - 862 -0.797985 83 H s 864 0.797985 84 H s - 108 0.541341 12 H s 110 -0.541341 13 H s - 756 -0.541341 72 H s 758 0.541341 73 H s - 12 0.532630 3 C py 26 0.532630 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.831027D-01 Symmetry=ag - MO Center= 2.1D-12, -2.9D-12, 1.1D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012511 37 N s 380 1.012511 38 N s - 482 1.012511 47 N s 496 1.012511 48 N s - 232 -0.772515 24 C s 246 -0.772515 25 C s - 616 -0.772515 60 C s 630 -0.772515 61 C s - 418 -0.757072 41 H s 448 -0.757072 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.956199D-01 Symmetry=b1g - MO Center= -2.4D-12, -2.7D-12, 2.2D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819415 24 C s 246 -0.819415 25 C s - 616 -0.819415 60 C s 630 0.819415 61 C s - 394 0.754552 39 C s 408 -0.754552 40 C s - 454 -0.754552 45 C s 468 0.754552 46 C s - 116 0.745752 14 C s 130 -0.745752 15 C s - - Vector 247 Occ=0.000000D+00 E= 2.965867D-01 Symmetry=b2u - MO Center= 3.0D-12, 9.5D-13, 3.4D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.837171 14 C s 130 -0.837171 15 C s - 732 0.837171 70 C s 746 -0.837171 71 C s - 232 0.770964 24 C s 246 -0.770964 25 C s - 616 0.770964 60 C s 630 -0.770964 61 C s - 306 -0.645707 31 C s 320 0.645707 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.023724D-01 Symmetry=b3g - MO Center= 1.5D-10, -8.7D-12, -4.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470226 39 C pz 411 -0.470226 40 C pz - 457 0.470226 45 C pz 471 -0.470226 46 C pz - 427 -0.464633 42 C pz 441 0.464633 43 C pz - 393 0.301101 39 C pz 407 -0.301101 40 C pz - 453 0.301101 45 C pz 467 -0.301101 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.050453D-01 Symmetry=b3u - MO Center= -6.6D-12, -4.9D-12, -1.6D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092475 7 C s 56 1.092475 8 C s - 806 -1.092475 77 C s 820 -1.092475 78 C s - 116 -0.964880 14 C s 130 -0.964880 15 C s - 732 0.964880 70 C s 746 0.964880 71 C s - 145 -0.569395 16 C px 159 -0.569395 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.057955D-01 Symmetry=ag - MO Center= -1.4D-12, 8.8D-13, 1.8D-12, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127863 7 C s 56 1.127863 8 C s - 806 1.127863 77 C s 820 1.127863 78 C s - 116 -1.030656 14 C s 130 -1.030656 15 C s - 732 -1.030656 70 C s 746 -1.030656 71 C s - 72 -0.570070 9 C py 86 0.570070 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.087743D-01 Symmetry=b1g - MO Center= -4.7D-12, 5.9D-13, 2.3D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.917585 14 C s 130 -0.917585 15 C s - 732 -0.917585 70 C s 746 0.917585 71 C s - 394 -0.807123 39 C s 408 0.807123 40 C s - 454 0.807123 45 C s 468 -0.807123 46 C s - 425 -0.635634 42 C px 439 0.635634 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.117045D-01 Symmetry=b2u - MO Center= -9.4D-13, 2.3D-13, 3.1D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.850328 24 C s 246 -0.850328 25 C s - 616 0.850328 60 C s 630 -0.850328 61 C s - 116 -0.751352 14 C s 130 0.751352 15 C s - 732 -0.751352 70 C s 746 0.751352 71 C s - 205 -0.656958 22 C px 219 0.656958 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.131443D-01 Symmetry=b3u - MO Center= -2.1D-12, -3.9D-12, 1.5D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.758720 31 C s 320 0.758720 32 C s - 542 -0.758720 53 C s 556 -0.758720 54 C s - 232 -0.645739 24 C s 246 -0.645739 25 C s - 616 0.645739 60 C s 630 0.645739 61 C s - 176 0.538840 20 N s 190 0.538840 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.148933D-01 Symmetry=ag - MO Center= -4.2D-13, 1.8D-12, 2.5D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.730391 31 C s 320 0.730391 32 C s - 542 0.730391 53 C s 556 0.730391 54 C s - 232 -0.557093 24 C s 246 -0.557093 25 C s - 616 -0.557093 60 C s 630 -0.557093 61 C s - 366 -0.505054 37 N s 380 -0.505054 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.174129D-01 Symmetry=b1g - MO Center= 5.0D-08, -1.6D-09, -1.1D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.843484 42 C px 439 -0.843484 43 C px - 232 -0.718583 24 C s 246 0.718583 25 C s - 616 0.718583 60 C s 630 -0.718583 61 C s - 394 0.696534 39 C s 408 -0.696534 40 C s - 454 -0.696534 45 C s 468 0.696534 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.226513D-01 Symmetry=b2u - MO Center= -4.7D-08, 3.3D-12, 4.2D-12, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590685 7 C s 56 -0.590685 8 C s - 806 0.590685 77 C s 820 -0.590685 78 C s - 71 0.560933 9 C px 85 -0.560933 10 C px - 779 -0.560933 75 C px 793 0.560933 76 C px - 278 -0.557944 29 C s 292 0.557944 30 C s - - Vector 257 Occ=0.000000D+00 E= 3.346977D-01 Symmetry=b1g - MO Center= 7.5D-12, 2.3D-14, -1.2D-12, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.712812 22 C s 218 -0.712812 23 C s - 644 -0.712812 62 C s 658 0.712812 63 C s - 12 0.708365 3 C py 26 0.708365 4 C py - 840 -0.708365 81 C py 854 -0.708365 82 C py - 42 0.659489 7 C s 56 -0.659489 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.351089D-01 Symmetry=b2u - MO Center= -2.1D-09, -4.0D-13, -1.1D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.717810 22 C s 218 -0.717810 23 C s - 644 0.717810 62 C s 658 -0.717810 63 C s - 176 -0.624102 20 N s 190 0.624102 21 N s - 672 -0.624102 64 N s 686 0.624102 65 N s - 338 0.592171 35 C s 352 -0.592171 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.352200D-01 Symmetry=ag - MO Center= 2.2D-12, 5.5D-13, 4.1D-12, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.800622 42 C s 438 0.800622 43 C s - 394 -0.581138 39 C s 408 -0.581138 40 C s - 454 -0.581138 45 C s 468 -0.581138 46 C s - 338 -0.547644 35 C s 352 -0.547644 36 C s - 510 -0.547644 49 C s 524 -0.547644 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.400937D-01 Symmetry=b3u - MO Center= 1.1D-12, -1.2D-10, 3.3D-14, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.645770 9 C s 84 0.645770 10 C s - 778 -0.645770 75 C s 792 -0.645770 76 C s - 116 -0.630310 14 C s 130 -0.630310 15 C s - 732 0.630310 70 C s 746 0.630310 71 C s - 232 -0.534747 24 C s 246 -0.534747 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.466735D-01 Symmetry=ag - MO Center= 1.8D-13, 3.0D-12, -5.5D-15, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.873063 11 N s 764 0.873063 74 N s - 116 0.672214 14 C s 130 0.672214 15 C s - 732 0.672214 70 C s 746 0.672214 71 C s - 70 -0.583637 9 C s 84 -0.583637 10 C s - 778 -0.583637 75 C s 792 -0.583637 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.483172D-01 Symmetry=b1g - MO Center= 5.7D-12, -1.1D-13, 8.3D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101289 42 C px 439 -1.101289 43 C px - 394 0.813532 39 C s 408 -0.813532 40 C s - 454 -0.813532 45 C s 468 0.813532 46 C s - 395 0.635461 39 C px 409 -0.635461 40 C px - 455 0.635461 45 C px 469 -0.635461 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.502194D-01 Symmetry=b3u - MO Center= 3.0D-09, 9.4D-10, -2.2D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.857001 28 N s 598 0.857001 57 N s - 98 0.813182 11 N s 764 -0.813182 74 N s - 307 -0.528234 31 C px 321 -0.528234 32 C px - 543 -0.528234 53 C px 557 -0.528234 54 C px - 330 -0.489672 33 H s 332 -0.489672 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.611633D-01 Symmetry=b2u - MO Center= -2.0D-09, -3.7D-13, 1.8D-12, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.015322 35 C s 352 -1.015322 36 C s - 510 1.015322 49 C s 524 -1.015322 50 C s - 232 -0.621675 24 C s 246 0.621675 25 C s - 616 -0.621675 60 C s 630 0.621675 61 C s - 396 -0.600851 39 C py 410 -0.600851 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.654438D-01 Symmetry=b3u - MO Center= -7.8D-13, 1.3D-09, 1.4D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.017877 7 C s 56 1.017877 8 C s - 806 -1.017877 77 C s 820 -1.017877 78 C s - 232 -0.861771 24 C s 246 -0.861771 25 C s - 616 0.861771 60 C s 630 0.861771 61 C s - 116 -0.734979 14 C s 130 -0.734979 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.668817D-01 Symmetry=ag - MO Center= -2.6D-09, -3.6D-12, -3.2D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.018440 7 C s 56 1.018440 8 C s - 806 1.018440 77 C s 820 1.018440 78 C s - 232 -0.890185 24 C s 246 -0.890185 25 C s - 616 -0.890185 60 C s 630 -0.890185 61 C s - 116 -0.727806 14 C s 130 -0.727806 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.695194D-01 Symmetry=b2u - MO Center= 1.5D-09, -1.0D-12, 1.3D-12, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.706386 14 C px 131 -0.706386 15 C px - 733 -0.706386 70 C px 747 0.706386 71 C px - 176 -0.650719 20 N s 190 0.650719 21 N s - 672 -0.650719 64 N s 686 0.650719 65 N s - 12 0.618178 3 C py 26 0.618178 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.709412D-01 Symmetry=b1g - MO Center= 1.4D-12, 1.1D-11, -5.0D-15, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708616 18 H s 170 -0.708616 19 H s - 696 -0.708616 66 H s 698 0.708616 67 H s - 425 0.625623 42 C px 439 -0.625623 43 C px - 279 -0.492573 29 C px 293 0.492573 30 C px - 571 -0.492573 55 C px 585 0.492573 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.811506D-01 Symmetry=b1g - MO Center= -1.5D-12, -5.3D-10, 2.8D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032934 24 C s 246 -1.032934 25 C s - 616 -1.032934 60 C s 630 1.032934 61 C s - 204 -0.611411 22 C s 218 0.611411 23 C s - 308 0.612541 31 C py 322 0.612541 32 C py - 544 -0.612541 53 C py 558 -0.612541 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.946987D-01 Symmetry=ag - MO Center= -6.0D-10, 9.5D-13, 4.5D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.787807 28 N s 598 1.787807 57 N s - 308 -1.134598 31 C py 322 1.134598 32 C py - 544 -1.134598 53 C py 558 1.134598 54 C py - 98 -0.934550 11 N s 764 -0.934550 74 N s - 306 -0.871433 31 C s 320 -0.871433 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.958032D-01 Symmetry=b3u - MO Center= 4.2D-12, 5.5D-10, -1.6D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.058391 39 C s 408 1.058391 40 C s - 454 -1.058391 45 C s 468 -1.058391 46 C s - 425 0.919243 42 C px 439 0.919243 43 C px - 98 -0.891311 11 N s 764 0.891311 74 N s - 264 0.859149 28 N s 598 -0.859149 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.971132D-01 Symmetry=b2u - MO Center= -1.6D-10, -1.7D-13, -2.1D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.008694 14 C s 130 -1.008694 15 C s - 732 1.008694 70 C s 746 -1.008694 71 C s - 338 0.896658 35 C s 352 -0.896658 36 C s - 510 0.896658 49 C s 524 -0.896658 50 C s - 144 -0.804154 16 C s 158 0.804154 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.040974D-01 Symmetry=b3u - MO Center= -3.3D-13, -4.6D-11, -2.8D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.962582 28 N s 598 -1.962582 57 N s - 306 -1.023000 31 C s 320 -1.023000 32 C s - 542 1.023000 53 C s 556 1.023000 54 C s - 308 -0.990519 31 C py 322 0.990519 32 C py - 544 0.990519 53 C py 558 -0.990519 54 C py - - Vector 274 Occ=0.000000D+00 E= 4.043875D-01 Symmetry=ag - MO Center= -4.2D-10, 1.3D-11, -2.4D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.660742 28 N s 598 1.660742 57 N s - 98 1.076554 11 N s 764 1.076554 74 N s - 42 -1.018024 7 C s 56 -1.018024 8 C s - 806 -1.018024 77 C s 820 -1.018024 78 C s - 232 -1.006594 24 C s 246 -1.006594 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.084580D-01 Symmetry=b1g - MO Center= 1.5D-08, 1.5D-08, 2.4D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.079439 16 C s 158 1.079439 17 C s - 704 1.079439 68 C s 718 -1.079439 69 C s - 116 1.060608 14 C s 130 -1.060608 15 C s - 732 -1.060608 70 C s 746 1.060608 71 C s - 338 0.974603 35 C s 352 -0.974603 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.105244D-01 Symmetry=b3u - MO Center= 1.1D-11, -1.6D-08, 1.5D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.336540 42 C px 439 1.336540 43 C px - 394 1.195527 39 C s 408 1.195527 40 C s - 454 -1.195527 45 C s 468 -1.195527 46 C s - 366 -0.960139 37 N s 380 -0.960139 38 N s - 482 0.960139 47 N s 496 0.960139 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.185559D-01 Symmetry=ag - MO Center= -4.3D-11, -2.3D-12, -7.0D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.007065 42 C py 440 -1.007065 43 C py - 424 0.803851 42 C s 438 0.803851 43 C s - 395 -0.756081 39 C px 409 -0.756081 40 C px - 455 0.756081 45 C px 469 0.756081 46 C px - 418 0.724785 41 H s 448 0.724785 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.189930D-01 Symmetry=b2u - MO Center= -2.2D-08, 7.0D-12, 6.2D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.229075 35 C px 353 -1.229075 36 C px - 366 -1.232561 37 N s 380 1.232561 38 N s - 482 -1.232561 47 N s 496 1.232561 48 N s - 511 -1.229075 49 C px 525 1.229075 50 C px - 204 -1.015390 22 C s 218 1.015390 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.350094D-01 Symmetry=b3u - MO Center= -1.5D-11, 1.3D-09, -1.6D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.419554 28 N s 598 -1.419554 57 N s - 308 -1.354957 31 C py 322 1.354957 32 C py - 544 1.354957 53 C py 558 -1.354957 54 C py - 233 -1.153633 24 C px 247 -1.153633 25 C px - 617 -1.153633 60 C px 631 -1.153633 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.376092D-01 Symmetry=b1g - MO Center= -5.8D-12, 3.3D-11, 6.6D-12, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.953625 37 N s 380 -1.953625 38 N s - 482 -1.953625 47 N s 496 1.953625 48 N s - 339 -1.619869 35 C px 353 1.619869 36 C px - 511 -1.619869 49 C px 525 1.619869 50 C px - 278 -1.173278 29 C s 292 1.173278 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.398327D-01 Symmetry=b2u - MO Center= 9.0D-09, 8.7D-10, 4.9D-12, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.326759 42 C s 438 -1.326759 43 C s - 278 1.175898 29 C s 292 -1.175898 30 C s - 570 1.175898 55 C s 584 -1.175898 56 C s - 366 -1.136483 37 N s 380 1.136483 38 N s - 482 -1.136483 47 N s 496 1.136483 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.481979D-01 Symmetry=ag - MO Center= 3.3D-12, 1.4D-10, 4.7D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.029597 24 C px 247 1.029597 25 C px - 617 -1.029597 60 C px 631 -1.029597 61 C px - 308 0.883113 31 C py 322 -0.883113 32 C py - 544 0.883113 53 C py 558 -0.883113 54 C py - 117 0.849987 14 C px 131 0.849987 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.615855D-01 Symmetry=b2u - MO Center= -2.7D-09, -5.4D-13, -1.0D-11, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.777386 42 C s 438 -1.777386 43 C s - 339 1.380212 35 C px 353 -1.380212 36 C px - 511 -1.380212 49 C px 525 1.380212 50 C px - 366 -1.317835 37 N s 380 1.317835 38 N s - 482 -1.317835 47 N s 496 1.317835 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.666032D-01 Symmetry=b3u - MO Center= -5.4D-12, -8.1D-10, -1.0D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.694116 39 C s 408 1.694116 40 C s - 454 -1.694116 45 C s 468 -1.694116 46 C s - 425 1.358974 42 C px 439 1.358974 43 C px - 338 -0.785444 35 C s 352 -0.785444 36 C s - 510 0.785444 49 C s 524 0.785444 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.700843D-01 Symmetry=b1g - MO Center= 1.5D-09, -9.6D-12, -4.6D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.089902 35 C px 353 -1.089902 36 C px - 511 1.089902 49 C px 525 -1.089902 50 C px - 233 0.930893 24 C px 247 -0.930893 25 C px - 617 0.930893 60 C px 631 -0.930893 61 C px - 366 -0.921942 37 N s 380 0.921942 38 N s - - Vector 286 Occ=0.000000D+00 E= 4.767599D-01 Symmetry=ag - MO Center= 1.5D-10, -1.2D-10, 4.8D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.063142 9 C s 84 1.063142 10 C s - 778 1.063142 75 C s 792 1.063142 76 C s - 424 0.945659 42 C s 438 0.945659 43 C s - 306 -0.903019 31 C s 320 -0.903019 32 C s - 542 -0.903019 53 C s 556 -0.903019 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.825314D-01 Symmetry=b2u - MO Center= -5.3D-11, 2.4D-13, 9.8D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.613667 37 N s 380 -1.613667 38 N s - 482 1.613667 47 N s 496 -1.613667 48 N s - 424 -1.409127 42 C s 438 1.409127 43 C s - 306 -1.339174 31 C s 320 1.339174 32 C s - 542 -1.339174 53 C s 556 1.339174 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.832792D-01 Symmetry=b1g - MO Center= -2.9D-09, -5.3D-11, -4.4D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.148617 35 C s 352 1.148617 36 C s - 510 1.148617 49 C s 524 -1.148617 50 C s - 306 -1.074338 31 C s 320 1.074338 32 C s - 542 1.074338 53 C s 556 -1.074338 54 C s - 70 1.058975 9 C s 84 -1.058975 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.850569D-01 Symmetry=b3u - MO Center= -3.8D-12, 1.0D-10, 1.4D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325292 9 C s 84 1.325292 10 C s - 778 -1.325292 75 C s 792 -1.325292 76 C s - 394 -1.114256 39 C s 408 -1.114256 40 C s - 454 1.114256 45 C s 468 1.114256 46 C s - 117 0.977179 14 C px 131 0.977179 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.850713D-01 Symmetry=ag - MO Center= 3.9D-10, 1.9D-10, 1.3D-12, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.137829 42 C s 438 1.137829 43 C s - 116 0.884619 14 C s 130 0.884619 15 C s - 732 0.884619 70 C s 746 0.884619 71 C s - 70 -0.852979 9 C s 84 -0.852979 10 C s - 778 -0.852979 75 C s 792 -0.852979 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.993366D-01 Symmetry=b1g - MO Center= -7.2D-10, 4.8D-10, -2.4D-13, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074966 42 C px 439 -1.074966 43 C px - 395 1.050126 39 C px 409 -1.050126 40 C px - 455 1.050126 45 C px 469 -1.050126 46 C px - 306 -0.915784 31 C s 320 0.915784 32 C s - 542 0.915784 53 C s 556 -0.915784 54 C s - - Vector 292 Occ=0.000000D+00 E= 4.995666D-01 Symmetry=b3u - MO Center= 7.3D-12, -2.4D-12, -3.1D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.657966 29 C s 292 1.657966 30 C s - 570 -1.657966 55 C s 584 -1.657966 56 C s - 308 1.293685 31 C py 322 -1.293685 32 C py - 544 -1.293685 53 C py 558 1.293685 54 C py - 98 -1.272382 11 N s 764 1.272382 74 N s - - Vector 293 Occ=0.000000D+00 E= 5.032725D-01 Symmetry=b2u - MO Center= 2.2D-10, -2.9D-12, 3.8D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.145628 35 C s 352 -1.145628 36 C s - 510 1.145628 49 C s 524 -1.145628 50 C s - 10 0.857916 3 C s 24 -0.857916 4 C s - 838 0.857916 81 C s 852 -0.857916 82 C s - 233 -0.816869 24 C px 247 0.816869 25 C px - + ----- ------------ --------------- ----- ------------ --------------- + 256 0.747650 26 H s 258 -0.747650 27 H s + 608 -0.747650 58 H s 610 0.747650 59 H s + 2 0.743897 1 H s 4 -0.743897 2 H s + 862 -0.743897 83 H s 864 0.743897 84 H s + 11 0.546964 3 C px 25 -0.546964 4 C px - center of mass - -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 + Vector 240 Occ=0.000000D+00 E= 2.668050D-01 Symmetry=b3u + MO Center= 2.2D-10, 4.6D-12, -8.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.813172 12 H s 110 0.813172 13 H s + 756 -0.813172 72 H s 758 -0.813172 73 H s + 256 -0.563189 26 H s 258 -0.563189 27 H s + 608 0.563189 58 H s 610 0.563189 59 H s + 10 -0.533792 3 C s 24 -0.533792 4 C s - moments of inertia (a.u.) - ------------------ - 14339.845545355523 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887376 0.000000000000 - 0.000000000000 0.000000000000 160271.171286242810 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -145.252993 -38269.364389 -38269.364389 76393.475784 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -185.469043 -3955.497077 -3955.497077 7725.525112 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -250.868335 -125.434168 -125.434168 0.000000 - - int_init: cando_txs set to always be F - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - CAM-Becke88 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 241 Occ=0.000000D+00 E= 2.670653D-01 Symmetry=ag + MO Center= 2.7D-13, 1.4D-11, -2.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.800733 12 H s 110 0.800733 13 H s + 756 0.800733 72 H s 758 0.800733 73 H s + 256 -0.622532 26 H s 258 -0.622532 27 H s + 608 -0.622532 58 H s 610 -0.622532 59 H s + 10 -0.516143 3 C s 24 -0.516143 4 C s - solvent accessible surface - -------------------------- + Vector 242 Occ=0.000000D+00 E= 2.685973D-01 Symmetry=b3u + MO Center= 1.9D-09, 5.8D-10, 2.4D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.880725 37 N s 380 0.880725 38 N s + 482 -0.880725 47 N s 496 -0.880725 48 N s + 232 -0.629094 24 C s 246 -0.629094 25 C s + 616 0.629094 60 C s 630 0.629094 61 C s + 339 -0.498240 35 C px 353 -0.498240 36 C px - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 412.758 angstrom**3 - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + Vector 243 Occ=0.000000D+00 E= 2.726289D-01 Symmetry=b2u + MO Center= 2.9D-12, 2.0D-12, 2.6D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813097 1 H s 4 -0.813097 2 H s + 862 0.813097 83 H s 864 -0.813097 84 H s + 12 0.534012 3 C py 26 0.534012 4 C py + 840 0.534012 81 C py 854 0.534012 82 C py + 108 0.528710 12 H s 110 -0.528710 13 H s - - Memory Information - ------------------ - Available GA space size is 110099723112 doubles - Available MA space size is 170355020 doubles - Length of a trial vector is 129503 - Estimated peak GA usage is 2624200854 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 1 193 194 b2u -0.255 -0.055 5.438 - 2 1 192 194 b1g -0.262 -0.055 5.636 - 3 1 191 194 b3u -0.265 -0.055 5.720 - 4 1 190 194 ag -0.266 -0.055 5.731 - 5 1 193 195 b1g -0.255 -0.043 5.767 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states + Vector 244 Occ=0.000000D+00 E= 2.727803D-01 Symmetry=b1g + MO Center= 6.1D-12, -7.5D-10, 3.7D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799416 1 H s 4 -0.799416 2 H s + 862 -0.799416 83 H s 864 0.799416 84 H s + 108 0.540373 12 H s 110 -0.540373 13 H s + 756 -0.540373 72 H s 758 0.540373 73 H s + 12 0.532507 3 C py 26 0.532507 4 C py - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 14.2 - 2 15 0 0.13E+00 0.40E-01 24.8 - 3 25 0 0.88E-01 0.15E-01 25.2 - 4 35 0 0.59E-01 0.82E-02 25.4 - 5 45 0 0.44E-01 0.59E-02 25.0 - 6 55 0 0.25E-01 0.25E-02 25.0 - 7 65 0 0.15E-01 0.64E-03 24.8 - 8 75 0 0.79E-02 0.23E-03 25.0 - 9 84 1 0.20E-02 0.36E-04 22.9 - 10 92 1 0.78E-03 0.32E-05 21.5 - 11 98 3 0.28E-03 0.54E-06 17.3 - 12 101 4 0.12E-03 0.81E-07 14.5 - 13 102 5 0.64E-04 0.72E-08 12.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -2419.324959689995 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072082170 a.u. 1.9615 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.94051 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.04251 - - Occ. 174 b2g --- Virt. 200 au -0.06246 X - Occ. 175 b3g --- Virt. 204 b1u 0.05772 X - Occ. 176 b1u --- Virt. 201 b3g -0.07023 X - Occ. 177 au --- Virt. 205 b2g 0.06297 X - Occ. 189 b3g --- Virt. 198 b1u 0.08161 X - Occ. 190 b1u --- Virt. 197 b3g -0.42844 X - Occ. 190 b1u --- Virt. 197 b3g -0.12541 Y - Occ. 191 b2g --- Virt. 196 au -0.44918 X - Occ. 191 b2g --- Virt. 196 au -0.12536 Y - Occ. 191 b2g --- Virt. 202 au -0.05062 X - Occ. 192 au --- Virt. 195 b2g -0.52186 X - Occ. 192 au --- Virt. 195 b2g -0.10356 Y - Occ. 193 b3g --- Virt. 194 b1u -0.54500 X - Occ. 193 b3g --- Virt. 194 b1u -0.08073 Y - Occ. 193 b3g --- Virt. 198 b1u 0.23641 X - Occ. 193 b3g --- Virt. 198 b1u 0.06547 Y - ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072548883 a.u. 1.9742 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY-12.19192 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 201 b3g 0.07243 X - Occ. 175 b3g --- Virt. 205 b2g -0.05814 X - Occ. 176 b1u --- Virt. 200 au 0.05825 X - Occ. 177 au --- Virt. 204 b1u -0.06321 X - Occ. 189 b3g --- Virt. 195 b2g 0.08100 X - Occ. 190 b1u --- Virt. 196 au 0.45281 X - Occ. 190 b1u --- Virt. 196 au 0.12515 Y - Occ. 190 b1u --- Virt. 200 au 0.05231 X - Occ. 190 b1u --- Virt. 202 au 0.05238 X - Occ. 191 b2g --- Virt. 197 b3g 0.43405 X - Occ. 191 b2g --- Virt. 197 b3g 0.12552 Y - Occ. 192 au --- Virt. 194 b1u 0.49976 X - Occ. 192 au --- Virt. 194 b1u 0.08249 Y - Occ. 192 au --- Virt. 198 b1u -0.25441 X - Occ. 192 au --- Virt. 198 b1u -0.06671 Y - Occ. 193 b3g --- Virt. 195 b2g 0.54966 X - Occ. 193 b3g --- Virt. 195 b2g 0.10328 Y - ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084278385 a.u. 2.2933 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.59439 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.01985 - - Occ. 177 au --- Virt. 201 b3g 0.06583 X - Occ. 189 b3g --- Virt. 196 au 0.05765 X - Occ. 189 b3g --- Virt. 200 au 0.06374 X - Occ. 190 b1u --- Virt. 195 b2g -0.48753 X - Occ. 190 b1u --- Virt. 195 b2g -0.07422 Y - Occ. 191 b2g --- Virt. 194 b1u -0.47055 X - Occ. 191 b2g --- Virt. 194 b1u -0.05880 Y - Occ. 191 b2g --- Virt. 198 b1u 0.23090 X - Occ. 192 au --- Virt. 197 b3g 0.45876 X - Occ. 192 au --- Virt. 197 b3g 0.09297 Y - Occ. 193 b3g --- Virt. 196 au 0.52301 X - Occ. 193 b3g --- Virt. 196 au 0.09225 Y - ---------------------------------------------------------------------------- - Root 4 singlet ag 0.084944658 a.u. 2.3115 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -1.70846 XY -0.00000 XZ 0.00000 - Transition Moments YY 1.22878 YZ -0.00000 ZZ -0.00754 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 205 b2g 0.05070 X - Occ. 175 b3g --- Virt. 201 b3g 0.06086 X - Occ. 177 au --- Virt. 200 au 0.06110 X - Occ. 189 b3g --- Virt. 197 b3g 0.08563 X - Occ. 190 b1u --- Virt. 194 b1u -0.48368 X - Occ. 190 b1u --- Virt. 194 b1u -0.05599 Y - Occ. 190 b1u --- Virt. 198 b1u 0.23672 X - Occ. 191 b2g --- Virt. 195 b2g -0.50607 X - Occ. 191 b2g --- Virt. 195 b2g -0.07259 Y - Occ. 192 au --- Virt. 196 au 0.48162 X - Occ. 192 au --- Virt. 196 au 0.09322 Y - Occ. 193 b3g --- Virt. 197 b3g 0.46290 X - Occ. 193 b3g --- Virt. 197 b3g 0.09000 Y - ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113534641 a.u. 3.0894 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 1.35400 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.13876 - - Occ. 177 au --- Virt. 199 b2g -0.07517 X - Occ. 188 b2g --- Virt. 196 au 0.09731 X - Occ. 188 b2g --- Virt. 200 au -0.08346 X - Occ. 189 b3g --- Virt. 194 b1u -0.27383 X - Occ. 189 b3g --- Virt. 198 b1u -0.18135 X - Occ. 190 b1u --- Virt. 197 b3g -0.24232 X - Occ. 191 b2g --- Virt. 196 au -0.25124 X - Occ. 192 au --- Virt. 195 b2g -0.05309 Y - Occ. 192 au --- Virt. 199 b2g 0.22167 X - Occ. 193 b3g --- Virt. 194 b1u 0.63540 X - Occ. 193 b3g --- Virt. 194 b1u -0.05153 Y - Occ. 193 b3g --- Virt. 198 b1u 0.52867 X - - Target root = 1 - Target symmetry = none - Ground state energy = -2419.324959689995 - Excitation energy = 0.072082169722 - Excited state energy = -2419.252877520273 - - fn_civecs: - ./perm/p2ta-vem.civecs_singlet - - - - - CI vectors are stored in ./perm/p2ta-vem.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./perm/p2ta-vem.civecs_singlet - - - - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 245 Occ=0.000000D+00 E= 2.833188D-01 Symmetry=ag + MO Center= 7.6D-10, -1.2D-09, 5.0D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.011941 37 N s 380 1.011941 38 N s + 482 1.011941 47 N s 496 1.011941 48 N s + 232 -0.773190 24 C s 246 -0.773190 25 C s + 616 -0.773190 60 C s 630 -0.773190 61 C s + 418 -0.758015 41 H s 448 -0.758015 44 H s - solvent accessible surface - -------------------------- + Vector 246 Occ=0.000000D+00 E= 2.956061D-01 Symmetry=b1g + MO Center= 1.2D-11, 6.3D-10, 6.2D-11, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.820448 24 C s 246 -0.820448 25 C s + 616 -0.820448 60 C s 630 0.820448 61 C s + 116 0.751581 14 C s 130 -0.751581 15 C s + 732 -0.751581 70 C s 746 0.751581 71 C s + 394 0.747425 39 C s 408 -0.747425 40 C s - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 - 15 ( 30, 0 ) 0 - 16 ( 50, 0 ) 0 - 17 ( 50, 0 ) 0 - 18 ( 14, 0 ) 0 - 19 ( 14, 0 ) 0 - 20 ( 40, 0 ) 0 - 21 ( 40, 0 ) 0 - 22 ( 50, 0 ) 0 - 23 ( 50, 0 ) 0 - 24 ( 30, 0 ) 0 - 25 ( 30, 0 ) 0 - 26 ( 54, 0 ) 0 - 27 ( 54, 0 ) 0 - 28 ( 40, 0 ) 0 - 29 ( 42, 0 ) 0 - 30 ( 42, 0 ) 0 - 31 ( 26, 0 ) 0 - 32 ( 26, 0 ) 0 - 33 ( 52, 0 ) 0 - 34 ( 52, 0 ) 0 - 35 ( 26, 0 ) 0 - 36 ( 26, 0 ) 0 - 37 ( 58, 0 ) 0 - 38 ( 58, 0 ) 0 - 39 ( 26, 0 ) 0 - 40 ( 26, 0 ) 0 - 41 ( 48, 0 ) 0 - 42 ( 36, 0 ) 0 - 43 ( 36, 0 ) 0 - 44 ( 48, 0 ) 0 - 45 ( 26, 0 ) 0 - 46 ( 26, 0 ) 0 - 47 ( 58, 0 ) 0 - 48 ( 58, 0 ) 0 - 49 ( 26, 0 ) 0 - 50 ( 26, 0 ) 0 - 51 ( 52, 0 ) 0 - 52 ( 52, 0 ) 0 - 53 ( 26, 0 ) 0 - 54 ( 26, 0 ) 0 - 55 ( 42, 0 ) 0 - 56 ( 42, 0 ) 0 - 57 ( 40, 0 ) 0 - 58 ( 54, 0 ) 0 - 59 ( 54, 0 ) 0 - 60 ( 30, 0 ) 0 - 61 ( 30, 0 ) 0 - 62 ( 50, 0 ) 0 - 63 ( 50, 0 ) 0 - 64 ( 40, 0 ) 0 - 65 ( 40, 0 ) 0 - 66 ( 14, 0 ) 0 - 67 ( 14, 0 ) 0 - 68 ( 50, 0 ) 0 - 69 ( 50, 0 ) 0 - 70 ( 30, 0 ) 0 - 71 ( 30, 0 ) 0 - 72 ( 54, 0 ) 0 - 73 ( 54, 0 ) 0 - 74 ( 40, 0 ) 0 - 75 ( 46, 0 ) 0 - 76 ( 46, 0 ) 0 - 77 ( 24, 0 ) 0 - 78 ( 24, 0 ) 0 - 79 ( 56, 0 ) 0 - 80 ( 56, 0 ) 0 - 81 ( 52, 0 ) 0 - 82 ( 52, 0 ) 0 - 83 ( 54, 0 ) 0 - 84 ( 54, 0 ) 0 - number of -cosmo- surface points = 3464 - molecular surface = 715.772 angstrom**2 - molecular volume = 412.758 angstrom**3 - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + Vector 247 Occ=0.000000D+00 E= 2.964687D-01 Symmetry=b2u + MO Center= 1.2D-11, 1.4D-09, 6.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.840090 14 C s 130 -0.840090 15 C s + 732 0.840090 70 C s 746 -0.840090 71 C s + 232 0.771930 24 C s 246 -0.771930 25 C s + 616 0.771930 60 C s 630 -0.771930 61 C s + 176 -0.643020 20 N s 190 0.643020 21 N s - int_init: cando_txs set to always be F - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 1843.1s wall: 2201.2s - -TDDFT Energy Check( 1) = 0.07208216976801 + Vector 248 Occ=0.000000D+00 E= 3.028734D-01 Symmetry=b3g + MO Center= 1.6D-10, 1.1D-10, -1.7D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470294 39 C pz 411 -0.470294 40 C pz + 457 0.470294 45 C pz 471 -0.470294 46 C pz + 427 -0.464678 42 C pz 441 0.464678 43 C pz + 393 0.301124 39 C pz 407 -0.301124 40 C pz + 453 0.301124 45 C pz 467 -0.301124 46 C pz + Vector 249 Occ=0.000000D+00 E= 3.047687D-01 Symmetry=b3u + MO Center= -1.0D-10, 1.1D-11, 9.7D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092785 7 C s 56 1.092785 8 C s + 806 -1.092785 77 C s 820 -1.092785 78 C s + 116 -0.966660 14 C s 130 -0.966660 15 C s + 732 0.966660 70 C s 746 0.966660 71 C s + 145 -0.571797 16 C px 159 -0.571797 17 C px -Iterative solution of linear equations - No. of variables 129503 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 2290.0 + Vector 250 Occ=0.000000D+00 E= 3.055036D-01 Symmetry=ag + MO Center= 3.3D-11, -5.9D-12, -2.5D-12, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127814 7 C s 56 1.127814 8 C s + 806 1.127814 77 C s 820 1.127814 78 C s + 116 -1.031781 14 C s 130 -1.031781 15 C s + 732 -1.031781 70 C s 746 -1.031781 71 C s + 72 -0.571617 9 C py 86 0.571617 10 C py + Vector 251 Occ=0.000000D+00 E= 3.087009D-01 Symmetry=b1g + MO Center= 1.0D-11, -2.0D-11, -3.8D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.913539 14 C s 130 -0.913539 15 C s + 732 -0.913539 70 C s 746 0.913539 71 C s + 394 -0.802651 39 C s 408 0.802651 40 C s + 454 0.802651 45 C s 468 -0.802651 46 C s + 425 -0.627867 42 C px 439 0.627867 43 C px - iter nsub residual time - ---- ------ -------- --------- - 1 1 4.14D-03 2307.6 - 2 2 1.89D-03 2325.7 - 3 3 1.49D-03 2344.5 - 4 4 1.17D-03 2363.7 - 5 5 5.06D-04 2383.0 - 6 6 3.11D-04 2402.6 - 7 7 1.24D-04 2422.6 - 8 8 3.38D-05 2442.8 - 9 9 1.57D-05 2463.1 - 10 10 5.59D-06 2483.8 - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - Dipole Moment X 0.00000 Y -0.00000 Z 0.00000 - - No. of electrons (tr(P*S)): 0.3860000E+03 - + Vector 252 Occ=0.000000D+00 E= 3.115057D-01 Symmetry=b2u + MO Center= -4.7D-12, -1.1D-12, -8.1D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849303 24 C s 246 -0.849303 25 C s + 616 0.849303 60 C s 630 -0.849303 61 C s + 116 -0.751118 14 C s 130 0.751118 15 C s + 732 -0.751118 70 C s 746 0.751118 71 C s + 205 -0.659068 22 C px 219 0.659068 23 C px - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + Vector 253 Occ=0.000000D+00 E= 3.130150D-01 Symmetry=b3u + MO Center= -2.9D-09, 5.1D-13, 4.6D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759818 31 C s 320 0.759818 32 C s + 542 -0.759818 53 C s 556 -0.759818 54 C s + 232 -0.645535 24 C s 246 -0.645535 25 C s + 616 0.645535 60 C s 630 0.645535 61 C s + 176 0.538815 20 N s 190 0.538815 21 N s - excitation spectrum data: GS = initial state, ES = final state - iteration #2 - (1) GS equilibrium total free energy = -2419.3240621124 - (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) - (3) GSRF ES total free energy = -2419.2518703355 - (4) GSRF ES polarization free energy = -0.0462179639 ( -1.2577 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) - (6) VEM ES total free energy = -2419.2519517735 - (7) VEM ES polarization free energy = -0.0462461331 ( -1.2584 eV) - (8) fast polarization component of (7) = -0.0237342062 ( -0.6458 eV) - (9) 1/2 * delV * delQdyn term = -0.0000281692 ( -0.0008 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.0721103389 ( 1.9622 eV) - - TDDFT Gradient time cpu: 334.0s wall: 441.5s - - NWChem DFT Module - ----------------- - - + Vector 254 Occ=0.000000D+00 E= 3.148101D-01 Symmetry=ag + MO Center= -3.8D-09, -6.8D-09, 2.2D-11, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.730704 31 C s 320 0.730704 32 C s + 542 0.730704 53 C s 556 0.730704 54 C s + 232 -0.555969 24 C s 246 -0.555969 25 C s + 616 -0.555969 60 C s 630 -0.555969 61 C s + 366 -0.504122 37 N s 380 -0.504122 38 N s + Vector 255 Occ=0.000000D+00 E= 3.173853D-01 Symmetry=b1g + MO Center= 7.4D-12, -8.5D-11, 5.3D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.848875 42 C px 439 -0.848875 43 C px + 232 -0.709611 24 C s 246 0.709611 25 C s + 616 0.709611 60 C s 630 -0.709611 61 C s + 394 0.705458 39 C s 408 -0.705458 40 C s + 454 -0.705458 45 C s 468 0.705458 46 C s - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H 6-31G* 2 2 2s - C 6-31G* 6 14 3s2p1d - N 6-31G* 6 14 3s2p1d + Vector 256 Occ=0.000000D+00 E= 3.225227D-01 Symmetry=b2u + MO Center= -2.5D-09, 4.2D-09, -4.9D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590948 7 C s 56 -0.590948 8 C s + 806 0.590948 77 C s 820 -0.590948 78 C s + 71 0.560200 9 C px 85 -0.560200 10 C px + 278 -0.558154 29 C s 292 0.558154 30 C s + 570 -0.558154 55 C s 584 0.558154 56 C s + Vector 257 Occ=0.000000D+00 E= 3.343902D-01 Symmetry=b1g + MO Center= 3.6D-09, -1.2D-11, -3.7D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.708357 3 C py 26 0.708357 4 C py + 204 0.711708 22 C s 218 -0.711708 23 C s + 644 -0.711708 62 C s 658 0.711708 63 C s + 840 -0.708357 81 C py 854 -0.708357 82 C py + 42 0.657341 7 C s 56 -0.657341 8 C s - Symmetry analysis of basis - -------------------------- - - ag 165 - au 55 - b1g 151 - b1u 61 - b2g 59 - b2u 157 - b3g 57 - b3u 159 - - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 + Vector 258 Occ=0.000000D+00 E= 3.349278D-01 Symmetry=b2u + MO Center= 1.5D-11, 1.6D-09, -1.7D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716441 22 C s 218 -0.716441 23 C s + 644 0.716441 62 C s 658 -0.716441 63 C s + 176 -0.625914 20 N s 190 0.625914 21 N s + 672 -0.625914 64 N s 686 0.625914 65 N s + 338 0.591225 35 C s 352 -0.591225 36 C s - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 46.83 - charge screening approach = 2 - screen = (eps-1)/(eps ) = 0.97864 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - gaussian surface charge width = 0.98000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 1.000 1.200 - 2 1.000 1.200 - 3 6.000 1.850 - 4 6.000 1.850 - 5 1.000 1.200 - 6 1.000 1.200 - 7 6.000 1.850 - 8 6.000 1.850 - 9 6.000 1.850 - 10 6.000 1.850 - 11 7.000 1.890 - 12 1.000 1.200 - 13 1.000 1.200 - 14 6.000 1.850 - 15 6.000 1.850 - 16 6.000 1.850 - 17 6.000 1.850 - 18 1.000 1.200 - 19 1.000 1.200 - 20 7.000 1.890 - 21 7.000 1.890 - 22 6.000 1.850 - 23 6.000 1.850 - 24 6.000 1.850 - 25 6.000 1.850 - 26 1.000 1.200 - 27 1.000 1.200 - 28 7.000 1.890 - 29 6.000 1.850 - 30 6.000 1.850 - 31 6.000 1.850 - 32 6.000 1.850 - 33 1.000 1.200 - 34 1.000 1.200 - 35 6.000 1.850 - 36 6.000 1.850 - 37 7.000 1.890 - 38 7.000 1.890 - 39 6.000 1.850 - 40 6.000 1.850 - 41 1.000 1.200 - 42 6.000 1.850 - 43 6.000 1.850 - 44 1.000 1.200 - 45 6.000 1.850 - 46 6.000 1.850 - 47 7.000 1.890 - 48 7.000 1.890 - 49 6.000 1.850 - 50 6.000 1.850 - 51 1.000 1.200 - 52 1.000 1.200 - 53 6.000 1.850 - 54 6.000 1.850 - 55 6.000 1.850 - 56 6.000 1.850 - 57 7.000 1.890 - 58 1.000 1.200 - 59 1.000 1.200 - 60 6.000 1.850 - 61 6.000 1.850 - 62 6.000 1.850 - 63 6.000 1.850 - 64 7.000 1.890 - 65 7.000 1.890 - 66 1.000 1.200 - 67 1.000 1.200 - 68 6.000 1.850 - 69 6.000 1.850 - 70 6.000 1.850 - 71 6.000 1.850 - 72 1.000 1.200 - 73 1.000 1.200 - 74 7.000 1.890 - 75 6.000 1.850 - 76 6.000 1.850 - 77 6.000 1.850 - 78 6.000 1.850 - 79 1.000 1.200 - 80 1.000 1.200 - 81 6.000 1.850 - 82 6.000 1.850 - 83 1.000 1.200 - 84 1.000 1.200 + Vector 259 Occ=0.000000D+00 E= 3.353523D-01 Symmetry=ag + MO Center= 1.8D-10, 5.9D-10, 6.6D-12, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798686 42 C s 438 0.798686 43 C s + 394 -0.579753 39 C s 408 -0.579753 40 C s + 454 -0.579753 45 C s 468 -0.579753 46 C s + 338 -0.547219 35 C s 352 -0.547219 36 C s + 510 -0.547219 49 C s 524 -0.547219 50 C s - solvent accessible surface - -------------------------- + Vector 260 Occ=0.000000D+00 E= 3.399822D-01 Symmetry=b3u + MO Center= -1.0D-08, 3.6D-09, 4.9D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.647211 9 C s 84 0.647211 10 C s + 778 -0.647211 75 C s 792 -0.647211 76 C s + 116 -0.633870 14 C s 130 -0.633870 15 C s + 732 0.633870 70 C s 746 0.633870 71 C s + 232 -0.535914 24 C s 246 -0.535914 25 C s - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -24.14363160 -2.55902249 0.00000000 1.200 - 2 -24.14363160 2.55902249 0.00000000 1.200 - 3 -22.53939260 -1.27403438 0.00000000 1.850 - 4 -22.53939260 1.27403438 0.00000000 1.850 - 5 -20.62731559 -5.98910113 0.00000000 1.200 - 6 -20.62731559 5.98910113 0.00000000 1.200 - 7 -19.89984972 -2.03995295 0.00000000 1.850 - 8 -19.89984972 2.03995295 0.00000000 1.850 - 9 -19.13913992 -4.56288207 0.00000000 1.850 - 10 -19.13913992 4.56288207 0.00000000 1.850 - 11 -18.33900250 0.00000000 0.00000000 1.890 - 12 -17.11214248 -9.64951356 0.00000000 1.200 - 13 -17.11214248 9.64951356 0.00000000 1.200 - 14 -16.67674415 -5.45777918 0.00000000 1.850 - 15 -16.67674415 5.45777918 0.00000000 1.850 - 16 -15.84899885 -8.02982550 0.00000000 1.850 - 17 -15.84899885 8.02982550 0.00000000 1.850 - 18 -14.56318155 -2.05661185 0.00000000 1.200 - 19 -14.56318155 2.05661185 0.00000000 1.200 - 20 -14.54605729 -3.98659059 0.00000000 1.890 - 21 -14.54605729 3.98659059 0.00000000 1.890 - 22 -13.26886156 -8.03518743 0.00000000 1.850 - 23 -13.26886156 8.03518743 0.00000000 1.850 - 24 -12.43102269 -5.46592885 0.00000000 1.850 - 25 -12.43102269 5.46592885 0.00000000 1.850 - 26 -12.00931985 -9.65721935 0.00000000 1.200 - 27 -12.00931985 9.65721935 0.00000000 1.200 - 28 -10.69282476 0.00000000 0.00000000 1.890 - 29 -9.95223349 -4.59147379 0.00000000 1.850 - 30 -9.95223349 4.59147379 0.00000000 1.850 - 31 -9.19250194 -2.08868209 0.00000000 1.850 - 32 -9.19250194 2.08868209 0.00000000 1.850 - 33 -8.44402683 -5.99606269 0.00000000 1.200 - 34 -8.44402683 5.99606269 0.00000000 1.200 - 35 -6.52233904 -1.35448310 0.00000000 1.850 - 36 -6.52233904 1.35448310 0.00000000 1.850 - 37 -4.50040525 -2.73535752 0.00000000 1.890 - 38 -4.50040525 2.73535752 0.00000000 1.890 - 39 -2.28808117 -1.35847964 0.00000000 1.850 - 40 -2.28808117 1.35847964 0.00000000 1.850 - 41 0.00000000 -4.70937134 0.00000000 1.200 - 42 0.00000000 -2.65092222 0.00000000 1.850 - 43 0.00000000 2.65092222 0.00000000 1.850 - 44 0.00000000 4.70937134 0.00000000 1.200 - 45 2.28808117 -1.35847964 0.00000000 1.850 - 46 2.28808117 1.35847964 0.00000000 1.850 - 47 4.50040525 -2.73535752 0.00000000 1.890 - 48 4.50040525 2.73535752 0.00000000 1.890 - 49 6.52233904 -1.35448310 0.00000000 1.850 - 50 6.52233904 1.35448310 0.00000000 1.850 - 51 8.44402683 -5.99606269 0.00000000 1.200 - 52 8.44402683 5.99606269 0.00000000 1.200 - 53 9.19250194 -2.08868209 0.00000000 1.850 - 54 9.19250194 2.08868209 0.00000000 1.850 - 55 9.95223349 -4.59147379 0.00000000 1.850 - 56 9.95223349 4.59147379 0.00000000 1.850 - 57 10.69282476 0.00000000 0.00000000 1.890 - 58 12.00931985 -9.65721935 0.00000000 1.200 - 59 12.00931985 9.65721935 0.00000000 1.200 - 60 12.43102269 -5.46592885 0.00000000 1.850 - 61 12.43102269 5.46592885 0.00000000 1.850 - 62 13.26886156 -8.03518743 0.00000000 1.850 - 63 13.26886156 8.03518743 0.00000000 1.850 - 64 14.54605729 -3.98659059 0.00000000 1.890 - 65 14.54605729 3.98659059 0.00000000 1.890 - 66 14.56318155 -2.05661185 0.00000000 1.200 - 67 14.56318155 2.05661185 0.00000000 1.200 - 68 15.84899885 -8.02982550 0.00000000 1.850 - 69 15.84899885 8.02982550 0.00000000 1.850 - 70 16.67674415 -5.45777918 0.00000000 1.850 - 71 16.67674415 5.45777918 0.00000000 1.850 - 72 17.11214248 -9.64951356 0.00000000 1.200 - 73 17.11214248 9.64951356 0.00000000 1.200 - 74 18.33900250 0.00000000 0.00000000 1.890 - 75 19.13913992 -4.56288207 0.00000000 1.850 - 76 19.13913992 4.56288207 0.00000000 1.850 - 77 19.89984972 -2.03995295 0.00000000 1.850 - 78 19.89984972 2.03995295 0.00000000 1.850 - 79 20.62731559 -5.98910113 0.00000000 1.200 - 80 20.62731559 5.98910113 0.00000000 1.200 - 81 22.53939260 -1.27403438 0.00000000 1.850 - 82 22.53939260 1.27403438 0.00000000 1.850 - 83 24.14363160 -2.55902249 0.00000000 1.200 - 84 24.14363160 2.55902249 0.00000000 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 54, 0 ) 0 - 2 ( 54, 0 ) 0 - 3 ( 52, 0 ) 0 - 4 ( 52, 0 ) 0 - 5 ( 56, 0 ) 0 - 6 ( 56, 0 ) 0 - 7 ( 24, 0 ) 0 - 8 ( 24, 0 ) 0 - 9 ( 46, 0 ) 0 - 10 ( 46, 0 ) 0 - 11 ( 40, 0 ) 0 - 12 ( 54, 0 ) 0 - 13 ( 54, 0 ) 0 - 14 ( 30, 0 ) 0 + Vector 261 Occ=0.000000D+00 E= 3.464123D-01 Symmetry=ag + MO Center= -6.3D-09, 1.2D-10, 3.8D-12, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.871178 11 N s 764 0.871178 74 N s + 116 0.672912 14 C s 130 0.672912 15 C s + 732 0.672912 70 C s 746 0.672912 71 C s + 70 -0.580365 9 C s 84 -0.580365 10 C s + 778 -0.580365 75 C s 792 -0.580365 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.484834D-01 Symmetry=b1g + MO Center= -1.8D-09, -4.0D-09, 4.7D-11, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.100015 42 C px 439 -1.100015 43 C px + 394 0.814883 39 C s 408 -0.814883 40 C s + 454 -0.814883 45 C s 468 0.814883 46 C s + 395 0.633795 39 C px 409 -0.633795 40 C px + 455 0.633795 45 C px 469 -0.633795 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.501193D-01 Symmetry=b3u + MO Center= 2.2D-08, 7.8D-12, 6.5D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.860601 28 N s 598 0.860601 57 N s + 98 0.810023 11 N s 764 -0.810023 74 N s + 307 -0.530421 31 C px 321 -0.530421 32 C px + 543 -0.530421 53 C px 557 -0.530421 54 C px + 330 -0.491635 33 H s 332 -0.491635 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.612036D-01 Symmetry=b2u + MO Center= 1.2D-11, 3.9D-10, 2.4D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.014749 35 C s 352 -1.014749 36 C s + 510 1.014749 49 C s 524 -1.014749 50 C s + 232 -0.620372 24 C s 246 0.620372 25 C s + 616 -0.620372 60 C s 630 0.620372 61 C s + 396 -0.598049 39 C py 410 -0.598049 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.651087D-01 Symmetry=b3u + MO Center= 2.2D-08, -3.3D-09, -2.0D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015481 7 C s 56 1.015481 8 C s + 806 -1.015481 77 C s 820 -1.015481 78 C s + 232 -0.861737 24 C s 246 -0.861737 25 C s + 616 0.861737 60 C s 630 0.861737 61 C s + 116 -0.734256 14 C s 130 -0.734256 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.665134D-01 Symmetry=ag + MO Center= -2.3D-08, 3.2D-10, -9.1D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015791 7 C s 56 1.015791 8 C s + 806 1.015791 77 C s 820 1.015791 78 C s + 232 -0.890019 24 C s 246 -0.890019 25 C s + 616 -0.890019 60 C s 630 -0.890019 61 C s + 116 -0.727120 14 C s 130 -0.727120 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.692980D-01 Symmetry=b2u + MO Center= 1.5D-08, -1.2D-09, -1.0D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.706651 14 C px 131 -0.706651 15 C px + 733 -0.706651 70 C px 747 0.706651 71 C px + 176 -0.651191 20 N s 190 0.651191 21 N s + 672 -0.651191 64 N s 686 0.651191 65 N s + 12 0.619685 3 C py 26 0.619685 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.708391D-01 Symmetry=b1g + MO Center= -2.2D-09, 3.8D-09, 5.4D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708880 18 H s 170 -0.708880 19 H s + 696 -0.708880 66 H s 698 0.708880 67 H s + 425 0.628627 42 C px 439 -0.628627 43 C px + 279 -0.492860 29 C px 293 0.492860 30 C px + 571 -0.492860 55 C px 585 0.492860 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.809506D-01 Symmetry=b1g + MO Center= -9.7D-09, -2.7D-10, 1.8D-11, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032846 24 C s 246 -1.032846 25 C s + 616 -1.032846 60 C s 630 1.032846 61 C s + 204 -0.611847 22 C s 218 0.611847 23 C s + 308 0.613792 31 C py 322 0.613792 32 C py + 544 -0.613792 53 C py 558 -0.613792 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.946289D-01 Symmetry=ag + MO Center= -1.2D-09, -8.6D-11, -5.6D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.791122 28 N s 598 1.791122 57 N s + 308 -1.136239 31 C py 322 1.136239 32 C py + 544 -1.136239 53 C py 558 1.136239 54 C py + 98 -0.932467 11 N s 764 -0.932467 74 N s + 306 -0.873190 31 C s 320 -0.873190 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.957541D-01 Symmetry=b3u + MO Center= 1.1D-09, 1.7D-10, 1.8D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.052767 39 C s 408 1.052767 40 C s + 454 -1.052767 45 C s 468 -1.052767 46 C s + 425 0.913429 42 C px 439 0.913429 43 C px + 98 -0.892222 11 N s 764 0.892222 74 N s + 264 0.863287 28 N s 598 -0.863287 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.970402D-01 Symmetry=b2u + MO Center= -7.4D-10, -5.4D-10, -8.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.008569 14 C s 130 -1.008569 15 C s + 732 1.008569 70 C s 746 -1.008569 71 C s + 338 0.898745 35 C s 352 -0.898745 36 C s + 510 0.898745 49 C s 524 -0.898745 50 C s + 144 -0.804237 16 C s 158 0.804237 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.039755D-01 Symmetry=b3u + MO Center= -1.3D-10, -8.0D-11, 6.3D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.963731 28 N s 598 -1.963731 57 N s + 306 -1.022725 31 C s 320 -1.022725 32 C s + 542 1.022725 53 C s 556 1.022725 54 C s + 308 -0.991945 31 C py 322 0.991945 32 C py + 544 0.991945 53 C py 558 -0.991945 54 C py + + Vector 274 Occ=0.000000D+00 E= 4.041500D-01 Symmetry=ag + MO Center= 5.0D-10, 8.6D-10, 5.2D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.658614 28 N s 598 1.658614 57 N s + 98 1.076046 11 N s 764 1.076046 74 N s + 42 -1.021207 7 C s 56 -1.021207 8 C s + 806 -1.021207 77 C s 820 -1.021207 78 C s + 232 -1.005369 24 C s 246 -1.005369 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.083417D-01 Symmetry=b1g + MO Center= -2.6D-10, -4.9D-10, -2.5D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.079205 16 C s 158 1.079205 17 C s + 704 1.079205 68 C s 718 -1.079205 69 C s + 116 1.059578 14 C s 130 -1.059578 15 C s + 732 -1.059578 70 C s 746 1.059578 71 C s + 338 0.976320 35 C s 352 -0.976320 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.106763D-01 Symmetry=b3u + MO Center= -7.0D-10, 2.0D-11, 8.9D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.337808 42 C px 439 1.337808 43 C px + 394 1.196722 39 C s 408 1.196722 40 C s + 454 -1.196722 45 C s 468 -1.196722 46 C s + 366 -0.958797 37 N s 380 -0.958797 38 N s + 482 0.958797 47 N s 496 0.958797 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.187728D-01 Symmetry=ag + MO Center= 5.1D-09, 8.9D-09, 1.5D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006668 42 C py 440 -1.006668 43 C py + 424 0.802690 42 C s 438 0.802690 43 C s + 395 -0.755689 39 C px 409 -0.755689 40 C px + 455 0.755689 45 C px 469 0.755689 46 C px + 418 0.724754 41 H s 448 0.724754 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.190582D-01 Symmetry=b2u + MO Center= 2.0D-11, -8.8D-09, 2.3D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.229022 35 C px 353 -1.229022 36 C px + 366 -1.233844 37 N s 380 1.233844 38 N s + 482 -1.233844 47 N s 496 1.233844 48 N s + 511 -1.229022 49 C px 525 1.229022 50 C px + 204 -1.016337 22 C s 218 1.016337 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.349388D-01 Symmetry=b3u + MO Center= -4.3D-09, -4.0D-12, -8.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.416146 28 N s 598 -1.416146 57 N s + 308 -1.353360 31 C py 322 1.353360 32 C py + 544 1.353360 53 C py 558 -1.353360 54 C py + 233 -1.155015 24 C px 247 -1.155015 25 C px + 617 -1.155015 60 C px 631 -1.155015 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.377539D-01 Symmetry=b1g + MO Center= -1.2D-07, -5.3D-10, -3.8D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952989 37 N s 380 -1.952989 38 N s + 482 -1.952989 47 N s 496 1.952989 48 N s + 339 -1.619743 35 C px 353 1.619743 36 C px + 511 -1.619743 49 C px 525 1.619743 50 C px + 278 -1.174449 29 C s 292 1.174449 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.399609D-01 Symmetry=b2u + MO Center= 1.0D-07, -2.1D-09, 8.8D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.326092 42 C s 438 -1.326092 43 C s + 278 1.175646 29 C s 292 -1.175646 30 C s + 570 1.175647 55 C s 584 -1.175647 56 C s + 366 -1.133377 37 N s 380 1.133377 38 N s + 482 -1.133377 47 N s 496 1.133377 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.481596D-01 Symmetry=ag + MO Center= -1.5D-10, -8.6D-11, 2.8D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.029736 24 C px 247 1.029736 25 C px + 617 -1.029736 60 C px 631 -1.029736 61 C px + 308 0.881571 31 C py 322 -0.881571 32 C py + 544 0.881571 53 C py 558 -0.881571 54 C py + 117 0.849995 14 C px 131 0.849995 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.617127D-01 Symmetry=b2u + MO Center= 6.4D-09, -3.5D-11, 1.3D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.776505 42 C s 438 -1.776505 43 C s + 339 1.381347 35 C px 353 -1.381347 36 C px + 511 -1.381347 49 C px 525 1.381347 50 C px + 366 -1.318149 37 N s 380 1.318149 38 N s + 482 -1.318149 47 N s 496 1.318149 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.667878D-01 Symmetry=b3u + MO Center= -5.0D-10, -1.9D-10, 7.4D-12, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.693786 39 C s 408 1.693786 40 C s + 454 -1.693786 45 C s 468 -1.693786 46 C s + 425 1.358825 42 C px 439 1.358825 43 C px + 338 -0.784312 35 C s 352 -0.784312 36 C s + 510 0.784312 49 C s 524 0.784312 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.700988D-01 Symmetry=b1g + MO Center= 2.7D-09, -2.2D-10, -4.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094267 35 C px 353 -1.094267 36 C px + 511 1.094267 49 C px 525 -1.094267 50 C px + 233 0.931225 24 C px 247 -0.931225 25 C px + 617 0.931225 60 C px 631 -0.931225 61 C px + 366 -0.925990 37 N s 380 0.925990 38 N s + + Vector 286 Occ=0.000000D+00 E= 4.767037D-01 Symmetry=ag + MO Center= 9.8D-08, -6.6D-09, -7.0D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.066736 9 C s 84 1.066736 10 C s + 778 1.066736 75 C s 792 1.066736 76 C s + 424 0.940658 42 C s 438 0.940658 43 C s + 306 -0.901928 31 C s 320 -0.901928 32 C s + 542 -0.901928 53 C s 556 -0.901928 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.825380D-01 Symmetry=b2u + MO Center= 1.1D-07, 7.8D-09, -2.5D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.614746 37 N s 380 -1.614746 38 N s + 482 1.614746 47 N s 496 -1.614746 48 N s + 424 -1.408913 42 C s 438 1.408913 43 C s + 306 -1.338359 31 C s 320 1.338359 32 C s + 542 -1.338359 53 C s 556 1.338359 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.832463D-01 Symmetry=b1g + MO Center= -1.0D-07, -3.7D-11, 5.8D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.148742 35 C s 352 1.148742 36 C s + 510 1.148742 49 C s 524 -1.148742 50 C s + 306 -1.073224 31 C s 320 1.073224 32 C s + 542 1.073224 53 C s 556 -1.073224 54 C s + 70 1.058674 9 C s 84 -1.058674 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.848659D-01 Symmetry=b3u + MO Center= -9.9D-08, 8.6D-11, -4.3D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.324347 9 C s 84 1.324347 10 C s + 778 -1.324347 75 C s 792 -1.324347 76 C s + 394 -1.119990 39 C s 408 -1.119990 40 C s + 454 1.119990 45 C s 468 1.119990 46 C s + 117 0.979690 14 C px 131 0.979690 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.850525D-01 Symmetry=ag + MO Center= 9.7D-11, 5.4D-10, 7.4D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.140230 42 C s 438 1.140230 43 C s + 116 0.880274 14 C s 130 0.880274 15 C s + 732 0.880274 70 C s 746 0.880274 71 C s + 70 -0.848091 9 C s 84 -0.848091 10 C s + 778 -0.848091 75 C s 792 -0.848091 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.994015D-01 Symmetry=b3u + MO Center= 1.3D-09, 6.0D-10, -3.5D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.658375 29 C s 292 1.658375 30 C s + 570 -1.658375 55 C s 584 -1.658375 56 C s + 308 1.294437 31 C py 322 -1.294437 32 C py + 544 -1.294437 53 C py 558 1.294437 54 C py + 98 -1.266426 11 N s 764 1.266426 74 N s + + Vector 292 Occ=0.000000D+00 E= 4.995294D-01 Symmetry=b1g + MO Center= -1.6D-08, -2.2D-11, 6.6D-12, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.075155 42 C px 439 -1.075155 43 C px + 395 1.050602 39 C px 409 -1.050602 40 C px + 455 1.050602 45 C px 469 -1.050602 46 C px + 306 -0.915787 31 C s 320 0.915787 32 C s + 542 0.915787 53 C s 556 -0.915787 54 C s + + Vector 293 Occ=0.000000D+00 E= 5.033613D-01 Symmetry=b2u + MO Center= 2.7D-10, -2.1D-10, -1.8D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.145613 35 C s 352 -1.145613 36 C s + 510 1.145613 49 C s 524 -1.145613 50 C s + 10 0.857932 3 C s 24 -0.857932 4 C s + 838 0.857932 81 C s 852 -0.857932 82 C s + 233 -0.816992 24 C px 247 0.816992 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.044332D-01 Symmetry=ag + MO Center= 1.9D-09, 2.5D-09, 8.3D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.549161 29 C s 292 1.549161 30 C s + 570 1.549161 55 C s 584 1.549161 56 C s + 308 1.409667 31 C py 322 -1.409667 32 C py + 544 1.409667 53 C py 558 -1.409667 54 C py + 264 -1.173378 28 N s 598 -1.173378 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.189076D-01 Symmetry=b2u + MO Center= -1.8D-10, -2.1D-09, -4.1D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.089964 22 C px 219 -1.089964 23 C px + 645 -1.089964 62 C px 659 1.089964 63 C px + 145 1.071205 16 C px 159 -1.071205 17 C px + 705 -1.071205 68 C px 719 1.071205 69 C px + 234 0.818019 24 C py 248 0.818019 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.193588D-01 Symmetry=b1g + MO Center= -1.7D-09, 4.7D-09, -1.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162490 22 C px 219 -1.162490 23 C px + 645 1.162490 62 C px 659 -1.162490 63 C px + 145 1.123989 16 C px 159 -1.123989 17 C px + 705 1.123989 68 C px 719 -1.123989 69 C px + 234 0.817924 24 C py 248 0.817924 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.281173D-01 Symmetry=ag + MO Center= 4.0D-11, -1.5D-10, 1.5D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.593722 24 C px 247 1.593722 25 C px + 617 -1.593722 60 C px 631 -1.593722 61 C px + 279 1.397298 29 C px 293 1.397298 30 C px + 571 -1.397298 55 C px 585 -1.397298 56 C px + 264 -1.329996 28 N s 598 -1.329996 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.290148D-01 Symmetry=b2u + MO Center= 1.2D-09, 1.0D-09, -4.7D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.373655 14 C px 131 1.373655 15 C px + 733 1.373655 70 C px 747 -1.373655 71 C px + 72 1.315002 9 C py 86 1.315002 10 C py + 780 1.315002 75 C py 794 1.315002 76 C py + 44 1.195326 7 C py 58 1.195326 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.298706D-01 Symmetry=b1g + MO Center= -6.6D-11, -5.1D-12, -1.5D-11, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.353330 14 C px 131 1.353330 15 C px + 733 -1.353330 70 C px 747 1.353330 71 C px + 72 1.332329 9 C py 86 1.332329 10 C py + 780 -1.332329 75 C py 794 -1.332329 76 C py + 44 1.255835 7 C py 58 1.255835 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.306182D-01 Symmetry=b3u + MO Center= 5.2D-07, -5.8D-09, 2.0D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356636 11 N s 764 -1.356636 74 N s + 205 1.172006 22 C px 219 1.172006 23 C px + 645 1.172006 62 C px 659 1.172006 63 C px + 116 -1.061714 14 C s 130 -1.061714 15 C s + 732 1.061714 70 C s 746 1.061714 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.310384D-01 Symmetry=ag + MO Center= -5.3D-07, 6.4D-11, -3.2D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.255547 11 N s 764 1.255547 74 N s + 205 1.154027 22 C px 219 1.154027 23 C px + 645 -1.154027 62 C px 659 -1.154027 63 C px + 116 -1.102916 14 C s 130 -1.102916 15 C s + 732 -1.102916 70 C s 746 -1.102916 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.389780D-01 Symmetry=b3u + MO Center= -8.7D-10, 4.5D-10, 1.4D-11, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604689 24 C px 247 1.604689 25 C px + 617 1.604689 60 C px 631 1.604689 61 C px + 279 1.435185 29 C px 293 1.435185 30 C px + 571 1.435185 55 C px 585 1.435185 56 C px + 176 1.236465 20 N s 190 1.236465 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.453151D-01 Symmetry=b1g + MO Center= 1.3D-09, 4.0D-10, 1.5D-11, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626946 3 C py 26 1.626946 4 C py + 840 -1.626946 81 C py 854 -1.626946 82 C py + 10 1.452190 3 C s 24 -1.452190 4 C s + 838 -1.452190 81 C s 852 1.452190 82 C s + 44 -1.172219 7 C py 58 -1.172219 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.460403D-01 Symmetry=b2u + MO Center= -1.9D-10, -6.1D-10, -5.6D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658868 3 C py 26 1.658868 4 C py + 840 1.658868 81 C py 854 1.658868 82 C py + 10 1.522489 3 C s 24 -1.522489 4 C s + 838 1.522489 81 C s 852 -1.522489 82 C s + 44 -1.184701 7 C py 58 -1.184701 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.659598D-01 Symmetry=b1g + MO Center= -6.3D-08, 9.3D-12, 1.5D-10, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.745891 35 C py 354 1.745891 36 C py + 512 -1.745891 49 C py 526 -1.745891 50 C py + 308 -1.527848 31 C py 322 -1.527848 32 C py + 544 1.527848 53 C py 558 1.527848 54 C py + 425 -1.443336 42 C px 439 1.443336 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.677301D-01 Symmetry=b1u + MO Center= -4.1D-10, -2.5D-11, 1.1D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364264 39 C pz 407 0.364264 40 C pz + 453 0.364264 45 C pz 467 0.364264 46 C pz + 423 0.284588 42 C pz 437 0.284588 43 C pz + 397 -0.274984 39 C pz 411 -0.274984 40 C pz + 457 -0.274984 45 C pz 471 -0.274984 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.715880D-01 Symmetry=b2u + MO Center= 6.4D-08, -1.4D-11, 3.6D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.251908 35 C py 354 2.251908 36 C py + 512 2.251909 49 C py 526 2.251909 50 C py + 308 -1.341775 31 C py 322 -1.341775 32 C py + 544 -1.341775 53 C py 558 -1.341775 54 C py + 266 -1.198728 28 N py 600 -1.198728 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.805677D-01 Symmetry=b2g + MO Center= 2.1D-09, 6.4D-11, 3.1D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.290130 35 C pz 351 0.290130 36 C pz + 509 -0.290130 49 C pz 523 -0.290130 50 C pz + 341 -0.227997 35 C pz 355 -0.227997 36 C pz + 513 0.227997 49 C pz 527 0.227997 50 C pz + 277 0.222300 29 C pz 291 0.222300 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.815420D-01 Symmetry=b2u + MO Center= 2.2D-10, 2.2D-11, -4.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.458299 29 C s 292 -1.458299 30 C s + 570 1.458299 55 C s 584 -1.458299 56 C s + 307 1.267042 31 C px 321 -1.267042 32 C px + 543 -1.267042 53 C px 557 1.267042 54 C px + 42 1.045942 7 C s 56 -1.045942 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.818538D-01 Symmetry=b1g + MO Center= 1.6D-10, -3.4D-10, -1.8D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.342623 29 C s 292 -1.342623 30 C s + 570 -1.342623 55 C s 584 1.342623 56 C s + 307 1.298762 31 C px 321 -1.298762 32 C px + 543 1.298762 53 C px 557 -1.298762 54 C px + 42 1.118029 7 C s 56 -1.118029 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.878476D-01 Symmetry=b1u + MO Center= -1.6D-09, 2.0D-13, -1.5D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187747 9 C pz 83 0.187747 10 C pz + 777 0.187747 75 C pz 791 0.187747 76 C pz + 277 0.186415 29 C pz 291 0.186415 30 C pz + 569 0.186415 55 C pz 583 0.186415 56 C pz + 73 -0.162537 9 C pz 87 -0.162537 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.938315D-01 Symmetry=b2g + MO Center= 1.7D-11, -1.1D-12, -5.7D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267647 9 C pz 83 0.267647 10 C pz + 777 -0.267647 75 C pz 791 -0.267647 76 C pz + 73 -0.236643 9 C pz 87 -0.236643 10 C pz + 781 0.236643 75 C pz 795 0.236643 76 C pz + 9 0.190747 3 C pz 23 0.190747 4 C pz + + Vector 313 Occ=0.000000D+00 E= 5.938936D-01 Symmetry=ag + MO Center= 1.7D-07, 1.1D-09, -1.4D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.565482 29 C s 292 1.565482 30 C s + 570 1.565482 55 C s 584 1.565482 56 C s + 144 1.529513 16 C s 158 1.529513 17 C s + 704 1.529513 68 C s 718 1.529513 69 C s + 204 -1.377285 22 C s 218 -1.377285 23 C s + + Vector 314 Occ=0.000000D+00 E= 5.943236D-01 Symmetry=b3u + MO Center= -1.6D-07, 1.0D-09, -3.7D-11, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.570161 29 C s 292 1.570161 30 C s + 570 -1.570161 55 C s 584 -1.570161 56 C s + 144 1.559591 16 C s 158 1.559591 17 C s + 704 -1.559591 68 C s 718 -1.559591 69 C s + 204 -1.410599 22 C s 218 -1.410599 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.950531D-01 Symmetry=b3g + MO Center= -1.9D-08, -4.3D-11, -1.2D-10, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212883 29 C pz 291 -0.212883 30 C pz + 569 0.212883 55 C pz 583 -0.212883 56 C pz + 203 0.209338 22 C pz 217 -0.209338 23 C pz + 643 0.209338 62 C pz 657 -0.209338 63 C pz + 143 0.203032 16 C pz 157 -0.203032 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.951075D-01 Symmetry=au + MO Center= 1.9D-08, -6.5D-11, -1.1D-11, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211811 29 C pz 291 -0.211811 30 C pz + 569 -0.211811 55 C pz 583 0.211811 56 C pz + 203 0.209485 22 C pz 217 -0.209485 23 C pz + 643 -0.209485 62 C pz 657 0.209485 63 C pz + 143 0.203837 16 C pz 157 -0.203837 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.984357D-01 Symmetry=b2u + MO Center= 1.6D-09, -1.1D-09, 1.1D-10, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.729756 42 C s 438 -2.729756 43 C s + 395 -2.078866 39 C px 409 2.078866 40 C px + 455 2.078866 45 C px 469 -2.078866 46 C px + 426 1.963925 42 C py 440 1.963925 43 C py + 394 -1.802237 39 C s 408 1.802237 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.994429D-01 Symmetry=b1u + MO Center= -1.2D-09, 1.1D-10, 3.5D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.227002 9 C pz 83 0.227002 10 C pz + 777 0.227002 75 C pz 791 0.227002 76 C pz + 73 -0.205678 9 C pz 87 -0.205678 10 C pz + 781 -0.205678 75 C pz 795 -0.205678 76 C pz + 305 -0.198886 31 C pz 319 -0.198886 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.028773D-01 Symmetry=ag + MO Center= 2.6D-10, 1.9D-11, 5.2D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.897659 7 C py 58 -0.897659 8 C py + 808 0.897659 77 C py 822 -0.897659 78 C py + 98 -0.786929 11 N s 764 -0.786929 74 N s + 70 0.601419 9 C s 84 0.601419 10 C s + 778 0.601419 75 C s 792 0.601419 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.029342D-01 Symmetry=b3u + MO Center= -9.0D-09, 6.1D-11, 1.2D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.977066 7 C py 58 -0.977066 8 C py + 808 -0.977066 77 C py 822 0.977066 78 C py + 98 -0.840381 11 N s 764 0.840381 74 N s + 70 0.699097 9 C s 84 0.699097 10 C s + 778 -0.699097 75 C s 792 -0.699097 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.045136D-01 Symmetry=b1g + MO Center= -2.2D-09, 9.2D-10, 2.0D-11, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.812760 14 C px 131 -1.812760 15 C px + 733 1.812760 70 C px 747 -1.812760 71 C px + 10 -1.561411 3 C s 24 1.561411 4 C s + 838 1.561411 81 C s 852 -1.561411 82 C s + 233 -1.497182 24 C px 247 1.497182 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.099871D-01 Symmetry=b2u + MO Center= -1.0D-09, -1.1D-09, -1.7D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.588941 42 C s 438 -2.588941 43 C s + 395 -2.049282 39 C px 409 2.049282 40 C px + 455 2.049282 45 C px 469 -2.049282 46 C px + 426 1.914619 42 C py 440 1.914619 43 C py + 10 1.698863 3 C s 24 -1.698863 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.130842D-01 Symmetry=ag + MO Center= 1.7D-10, 8.5D-10, -2.5D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.917595 39 C s 408 0.917595 40 C s + 454 0.917595 45 C s 468 0.917595 46 C s + 308 -0.561121 31 C py 322 0.561121 32 C py + 544 -0.561121 53 C py 558 0.561121 54 C py + 278 -0.530488 29 C s 292 -0.530488 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.154464D-01 Symmetry=b2g + MO Center= 1.0D-09, -2.5D-13, -1.2D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218956 3 C pz 23 0.218956 4 C pz + 837 -0.218956 81 C pz 851 -0.218956 82 C pz + 203 -0.207099 22 C pz 217 -0.207099 23 C pz + 643 0.207099 62 C pz 657 0.207099 63 C pz + 231 -0.192257 24 C pz 245 -0.192257 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.177361D-01 Symmetry=b3g + MO Center= 5.1D-09, -1.3D-10, 4.0D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282949 9 C pz 83 -0.282949 10 C pz + 277 -0.282666 29 C pz 291 0.282666 30 C pz + 569 -0.282666 55 C pz 583 0.282666 56 C pz + 777 0.282949 75 C pz 791 -0.282949 76 C pz + 281 0.277228 29 C pz 295 -0.277228 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.180246D-01 Symmetry=au + MO Center= -5.4D-09, -1.8D-11, -1.9D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284706 9 C pz 83 -0.284706 10 C pz + 277 -0.284948 29 C pz 291 0.284948 30 C pz + 569 0.284948 55 C pz 583 -0.284948 56 C pz + 777 -0.284706 75 C pz 791 0.284706 76 C pz + 281 0.279242 29 C pz 295 -0.279242 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.199823D-01 Symmetry=b1g + MO Center= 1.4D-10, -1.6D-10, -1.5D-11, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.266267 35 C px 353 -1.266267 36 C px + 511 1.266267 49 C px 525 -1.266267 50 C px + 116 1.137812 14 C s 130 -1.137812 15 C s + 732 -1.137812 70 C s 746 1.137812 71 C s + 10 1.129367 3 C s 24 -1.129367 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.232711D-01 Symmetry=b1u + MO Center= -5.3D-10, 1.3D-11, -1.7D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230879 22 C pz 217 -0.230879 23 C pz + 643 -0.230879 62 C pz 657 -0.230879 63 C pz + 9 0.229076 3 C pz 23 0.229076 4 C pz + 837 0.229076 81 C pz 851 0.229076 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.291684D-01 Symmetry=ag + MO Center= -3.4D-11, 6.1D-10, 8.2D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.045736 9 C s 84 1.045736 10 C s + 778 1.045736 75 C s 792 1.045736 76 C s + 117 0.888618 14 C px 131 0.888618 15 C px + 733 -0.888618 70 C px 747 -0.888618 71 C px + 176 -0.813019 20 N s 190 -0.813019 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.295829D-01 Symmetry=b3u + MO Center= 1.0D-10, 6.3D-10, 4.4D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.942881 9 C s 84 0.942881 10 C s + 778 -0.942881 75 C s 792 -0.942881 76 C s + 117 0.818771 14 C px 131 0.818771 15 C px + 733 0.818771 70 C px 747 0.818771 71 C px + 176 -0.747054 20 N s 190 -0.747054 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.331818D-01 Symmetry=b2u + MO Center= -2.8D-08, -9.0D-10, -6.1D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.459602 42 C s 438 -2.459602 43 C s + 426 1.960999 42 C py 440 1.960999 43 C py + 395 -1.933067 39 C px 409 1.933067 40 C px + 455 1.933067 45 C px 469 -1.933067 46 C px + 394 -1.816987 39 C s 408 1.816987 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.389975D-01 Symmetry=b2g + MO Center= 1.5D-09, 5.1D-11, -1.1D-10, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249121 31 C pz 323 0.249121 32 C pz + 545 -0.249121 53 C pz 559 -0.249121 54 C pz + 143 0.234900 16 C pz 157 0.234900 17 C pz + 703 -0.234900 68 C pz 717 -0.234900 69 C pz + 147 -0.224164 16 C pz 161 -0.224164 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.392193D-01 Symmetry=b1g + MO Center= 2.8D-08, 5.5D-11, -6.8D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.533860 39 C py 410 1.533860 40 C py + 456 -1.533860 45 C py 470 -1.533860 46 C py + 425 -1.280138 42 C px 439 1.280138 43 C px + 144 1.143741 16 C s 158 -1.143741 17 C s + 704 -1.143741 68 C s 718 1.143741 69 C s + + Vector 334 Occ=0.000000D+00 E= 6.392809D-01 Symmetry=b3u + MO Center= 2.6D-10, -3.7D-10, 1.4D-10, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.445805 42 C px 435 0.445805 43 C px + 70 0.394129 9 C s 84 0.394129 10 C s + 778 -0.394129 75 C s 792 -0.394129 76 C s + 425 -0.358525 42 C px 439 -0.358525 43 C px + 338 -0.333973 35 C s 352 -0.333973 36 C s + + Vector 335 Occ=0.000000D+00 E= 6.506396D-01 Symmetry=ag + MO Center= 4.3D-09, -3.9D-09, 1.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469630 22 C s 218 0.469630 23 C s + 644 0.469630 62 C s 658 0.469630 63 C s + 205 -0.404515 22 C px 219 -0.404515 23 C px + 645 0.404515 62 C px 659 0.404515 63 C px + 144 -0.347443 16 C s 158 -0.347443 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.512751D-01 Symmetry=b3g + MO Center= -5.8D-09, 3.2D-10, 3.4D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.379415 42 C pz 441 -0.379415 43 C pz + 423 -0.331184 42 C pz 437 0.331184 43 C pz + 203 0.226573 22 C pz 217 -0.226573 23 C pz + 643 0.226573 62 C pz 657 -0.226573 63 C pz + 207 -0.209856 22 C pz 221 0.209856 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.524383D-01 Symmetry=b1g + MO Center= 3.6D-08, -4.0D-09, 2.7D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.564018 42 C px 439 -0.564018 43 C px + 396 -0.532116 39 C py 410 -0.532116 40 C py + 456 0.532116 45 C py 470 0.532116 46 C py + 44 0.491041 7 C py 58 0.491041 8 C py + 808 -0.491041 77 C py 822 -0.491041 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.536704D-01 Symmetry=b1u + MO Center= -1.2D-09, -1.7D-10, 2.7D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314498 42 C pz 441 0.314498 43 C pz + 423 -0.263434 42 C pz 437 -0.263434 43 C pz + 147 -0.229673 16 C pz 161 -0.229673 17 C pz + 707 -0.229673 68 C pz 721 -0.229673 69 C pz + 341 -0.224631 35 C pz 355 -0.224631 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.539262D-01 Symmetry=b2u + MO Center= -3.7D-08, 5.4D-09, -2.3D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.576417 29 C s 292 -0.576417 30 C s + 570 0.576417 55 C s 584 -0.576417 56 C s + 424 -0.520093 42 C s 438 0.520093 43 C s + 144 0.482012 16 C s 158 -0.482012 17 C s + 704 0.482012 68 C s 718 -0.482012 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.540807D-01 Symmetry=au + MO Center= 5.7D-09, -1.1D-10, 2.7D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255775 22 C pz 217 -0.255775 23 C pz + 643 -0.255775 62 C pz 657 0.255775 63 C pz + 207 -0.237584 22 C pz 221 0.237584 23 C pz + 647 0.237584 62 C pz 661 -0.237584 63 C pz + 73 0.218934 9 C pz 87 -0.218934 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.543729D-01 Symmetry=b3u + MO Center= 5.1D-09, 2.7D-09, 1.2D-11, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423749 22 C s 218 0.423749 23 C s + 644 -0.423749 62 C s 658 -0.423749 63 C s + 117 -0.327102 14 C px 131 -0.327102 15 C px + 733 -0.327102 70 C px 747 -0.327102 71 C px + 70 -0.324912 9 C s 84 -0.324912 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.577059D-01 Symmetry=ag + MO Center= -1.8D-08, 6.7D-09, 7.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.438453 14 C s 130 0.438453 15 C s + 732 0.438453 70 C s 746 0.438453 71 C s + 70 -0.361310 9 C s 84 -0.361310 10 C s + 778 -0.361310 75 C s 792 -0.361310 76 C s + 117 -0.270611 14 C px 131 -0.270611 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.591551D-01 Symmetry=b2u + MO Center= 8.8D-09, -1.4D-08, 2.3D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670297 39 C s 408 -0.670297 40 C s + 454 0.670297 45 C s 468 -0.670297 46 C s + 424 -0.633981 42 C s 438 0.633981 43 C s + 426 -0.592103 42 C py 440 -0.592103 43 C py + 395 0.462827 39 C px 409 -0.462827 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.614561D-01 Symmetry=b3u + MO Center= 6.0D-09, 2.1D-10, -8.6D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.375176 14 C s 130 0.375176 15 C s + 732 -0.375176 70 C s 746 -0.375176 71 C s + 425 -0.289649 42 C px 439 -0.289649 43 C px + 206 0.280906 22 C py 220 -0.280906 23 C py + 646 -0.280906 62 C py 660 0.280906 63 C py + + Vector 345 Occ=0.000000D+00 E= 6.618319D-01 Symmetry=ag + MO Center= 4.0D-10, 6.5D-09, -7.3D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.629323 16 C s 158 0.629323 17 C s + 704 0.629323 68 C s 718 0.629323 69 C s + 204 -0.453068 22 C s 218 -0.453068 23 C s + 644 -0.453068 62 C s 658 -0.453068 63 C s + 206 -0.425130 22 C py 220 0.425130 23 C py + + Vector 346 Occ=0.000000D+00 E= 6.619302D-01 Symmetry=b3u + MO Center= -4.3D-10, -1.9D-10, 2.7D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.732463 16 C s 158 0.732463 17 C s + 704 -0.732463 68 C s 718 -0.732463 69 C s + 204 -0.518030 22 C s 218 -0.518030 23 C s + 644 0.518030 62 C s 658 0.518030 63 C s + 145 0.395019 16 C px 159 0.395019 17 C px + + Vector 347 Occ=0.000000D+00 E= 6.620295D-01 Symmetry=b2g + MO Center= -1.5D-10, 1.1D-11, -1.0D-11, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341546 22 C pz 221 0.341546 23 C pz + 647 -0.341546 62 C pz 661 -0.341546 63 C pz + 9 -0.277166 3 C pz 23 -0.277166 4 C pz + 203 -0.276594 22 C pz 217 -0.276594 23 C pz + 309 -0.276177 31 C pz 323 -0.276177 32 C pz + + Vector 348 Occ=0.000000D+00 E= 6.625354D-01 Symmetry=b3g + MO Center= 1.6D-11, 1.7D-11, -1.6D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.622415 42 C pz 441 -0.622415 43 C pz + 423 -0.543188 42 C pz 437 0.543188 43 C pz + 147 0.170150 16 C pz 161 -0.170150 17 C pz + 707 0.170150 68 C pz 721 -0.170150 69 C pz + 143 -0.167045 16 C pz 157 0.167045 17 C pz + + Vector 349 Occ=0.000000D+00 E= 6.669095D-01 Symmetry=b1u + MO Center= -5.0D-10, -3.0D-10, -5.5D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321137 42 C pz 441 -0.321137 43 C pz + 207 0.303024 22 C pz 221 0.303024 23 C pz + 647 0.303024 62 C pz 661 0.303024 63 C pz + 13 0.254920 3 C pz 27 0.254920 4 C pz + 841 0.254920 81 C pz 855 0.254920 82 C pz + + Vector 350 Occ=0.000000D+00 E= 6.670179D-01 Symmetry=b1g + MO Center= -1.7D-08, 2.0D-09, -5.3D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.027953 39 C py 410 1.027953 40 C py + 456 -1.027953 45 C py 470 -1.027953 46 C py + 425 -0.873773 42 C px 439 0.873773 43 C px + 204 -0.581739 22 C s 218 0.581739 23 C s + 644 0.581739 62 C s 658 -0.581739 63 C s + + Vector 351 Occ=0.000000D+00 E= 6.743252D-01 Symmetry=b3u + MO Center= -1.1D-07, -1.3D-09, 3.5D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611187 39 C s 408 0.611187 40 C s + 454 -0.611187 45 C s 468 -0.611187 46 C s + 306 -0.487433 31 C s 320 -0.487433 32 C s + 542 0.487433 53 C s 556 0.487433 54 C s + 278 -0.448599 29 C s 292 -0.448599 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.756428D-01 Symmetry=ag + MO Center= 1.1D-07, -5.8D-10, -3.5D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.445701 31 C s 320 0.445701 32 C s + 542 0.445701 53 C s 556 0.445701 54 C s + 144 -0.381817 16 C s 158 -0.381817 17 C s + 704 -0.381817 68 C s 718 -0.381817 69 C s + 204 0.371453 22 C s 218 0.371453 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.782571D-01 Symmetry=b2u + MO Center= 2.3D-08, 1.3D-09, -2.1D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.003218 3 C s 24 -1.003218 4 C s + 838 1.003218 81 C s 852 -1.003218 82 C s + 70 -0.839869 9 C s 84 0.839869 10 C s + 778 -0.839869 75 C s 792 0.839869 76 C s + 204 -0.745662 22 C s 218 0.745662 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.828567D-01 Symmetry=b2g + MO Center= 6.8D-10, 3.5D-11, -4.7D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430073 16 C pz 161 0.430073 17 C pz + 707 -0.430073 68 C pz 721 -0.430073 69 C pz + 45 -0.338722 7 C pz 59 -0.338722 8 C pz + 809 0.338722 77 C pz 823 0.338722 78 C pz + 143 -0.296816 16 C pz 157 -0.296816 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.872903D-01 Symmetry=b1g + MO Center= -1.2D-09, -5.4D-10, -2.9D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.866333 9 C s 84 -0.866333 10 C s + 278 -0.865731 29 C s 292 0.865731 30 C s + 570 0.865731 55 C s 584 -0.865731 56 C s + 778 -0.866333 75 C s 792 0.866333 76 C s + 339 -0.734982 35 C px 353 0.734982 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.875504D-01 Symmetry=b2u + MO Center= 3.8D-10, -1.6D-10, -7.6D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.987746 29 C s 292 0.987746 30 C s + 570 -0.987746 55 C s 584 0.987746 56 C s + 70 0.970528 9 C s 84 -0.970528 10 C s + 778 0.970528 75 C s 792 -0.970528 76 C s + 339 -0.722189 35 C px 353 0.722189 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.895309D-01 Symmetry=b1u + MO Center= 1.1D-11, 3.9D-11, 1.4D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439221 42 C pz 441 0.439221 43 C pz + 147 0.397902 16 C pz 161 0.397902 17 C pz + 707 0.397902 68 C pz 721 0.397902 69 C pz + 309 0.368362 31 C pz 323 0.368362 32 C pz + 545 0.368362 53 C pz 559 0.368362 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.905699D-01 Symmetry=au + MO Center= 6.1D-09, -3.8D-11, -2.9D-10, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415444 24 C pz 249 -0.415444 25 C pz + 619 -0.415444 60 C pz 633 0.415444 61 C pz + 341 -0.378454 35 C pz 355 0.378454 36 C pz + 513 0.378454 49 C pz 527 -0.378454 50 C pz + 119 0.359995 14 C pz 133 -0.359995 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.911484D-01 Symmetry=b1g + MO Center= -1.1D-08, 1.0D-09, 2.2D-10, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.478650 39 C py 410 1.478650 40 C py + 456 -1.478650 45 C py 470 -1.478650 46 C py + 425 -1.331046 42 C px 439 1.331046 43 C px + 10 -1.124065 3 C s 24 1.124065 4 C s + 838 1.124065 81 C s 852 -1.124065 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.923392D-01 Symmetry=b3g + MO Center= -6.3D-09, 4.6D-11, -2.0D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.405174 24 C pz 249 -0.405174 25 C pz + 619 0.405174 60 C pz 633 -0.405174 61 C pz + 119 0.396019 14 C pz 133 -0.396019 15 C pz + 735 0.396019 70 C pz 749 -0.396019 71 C pz + 341 -0.352709 35 C pz 355 0.352709 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.973443D-01 Symmetry=b3u + MO Center= -1.1D-09, -6.5D-10, -2.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.729092 28 N s 598 -0.729092 57 N s + 308 -0.562233 31 C py 322 0.562233 32 C py + 544 0.562233 53 C py 558 -0.562233 54 C py + 306 -0.522523 31 C s 320 -0.522523 32 C s + 542 0.522523 53 C s 556 0.522523 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.986605D-01 Symmetry=ag + MO Center= -7.9D-10, -3.0D-10, 1.8D-11, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.612694 22 C s 218 0.612694 23 C s + 644 0.612694 62 C s 658 0.612694 63 C s + 144 -0.548478 16 C s 158 -0.548478 17 C s + 264 -0.547239 28 N s 598 -0.547239 57 N s + 704 -0.548478 68 C s 718 -0.548478 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.029941D-01 Symmetry=b3u + MO Center= 1.5D-08, -6.3D-09, 1.4D-11, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924176 22 C s 218 0.924176 23 C s + 644 -0.924176 62 C s 658 -0.924176 63 C s + 144 -0.824416 16 C s 158 -0.824416 17 C s + 704 0.824416 68 C s 718 0.824416 69 C s + 146 -0.554306 16 C py 160 0.554306 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.048467D-01 Symmetry=au + MO Center= 5.2D-09, -1.4D-11, -2.0D-11, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388475 3 C pz 27 -0.388475 4 C pz + 841 -0.388475 81 C pz 855 0.388475 82 C pz + 207 0.355032 22 C pz 221 -0.355032 23 C pz + 647 -0.355032 62 C pz 661 0.355032 63 C pz + 147 -0.299826 16 C pz 161 0.299826 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.073260D-01 Symmetry=b3g + MO Center= -5.0D-09, 1.9D-11, -6.0D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366831 16 C pz 161 -0.366831 17 C pz + 707 0.366831 68 C pz 721 -0.366831 69 C pz + 207 -0.355606 22 C pz 221 0.355606 23 C pz + 647 -0.355606 62 C pz 661 0.355606 63 C pz + 13 -0.324072 3 C pz 27 0.324072 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.077603D-01 Symmetry=b2u + MO Center= -4.5D-10, -2.8D-10, -1.0D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.079420 22 C s 218 1.079420 23 C s + 644 -1.079420 62 C s 658 1.079420 63 C s + 144 1.005699 16 C s 158 -1.005699 17 C s + 704 1.005699 68 C s 718 -1.005699 69 C s + 205 0.521324 22 C px 219 -0.521324 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.098654D-01 Symmetry=ag + MO Center= -3.1D-08, 1.5D-09, 2.1D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632074 22 C s 218 -0.632074 23 C s + 644 -0.632074 62 C s 658 -0.632074 63 C s + 144 0.625803 16 C s 158 0.625803 17 C s + 704 0.625803 68 C s 718 0.625803 69 C s + 116 -0.488226 14 C s 130 -0.488226 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.107617D-01 Symmetry=b1g + MO Center= -1.3D-08, 3.3D-09, 3.5D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183118 22 C s 218 1.183118 23 C s + 644 1.183118 62 C s 658 -1.183118 63 C s + 144 1.138650 16 C s 158 -1.138650 17 C s + 704 -1.138650 68 C s 718 1.138650 69 C s + 396 -0.822498 39 C py 410 -0.822498 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.153372D-01 Symmetry=b2u + MO Center= 1.2D-08, -3.3D-10, 2.8D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.488119 3 C s 24 -1.488119 4 C s + 838 1.488119 81 C s 852 -1.488119 82 C s + 11 0.840416 3 C px 25 -0.840416 4 C px + 839 -0.840416 81 C px 853 0.840416 82 C px + 12 0.616809 3 C py 26 0.616809 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.159498D-01 Symmetry=b1g + MO Center= 2.7D-10, -2.6D-11, 4.7D-10, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190499 3 C s 24 -1.190499 4 C s + 838 -1.190499 81 C s 852 1.190499 82 C s + 11 0.694523 3 C px 25 -0.694523 4 C px + 839 0.694523 81 C px 853 -0.694523 82 C px + 396 0.596538 39 C py 410 0.596538 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.172821D-01 Symmetry=b3u + MO Center= 3.4D-09, 4.1D-09, -3.8D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.555225 11 N s 764 -0.555225 74 N s + 264 -0.508167 28 N s 598 0.508167 57 N s + 44 -0.457270 7 C py 58 0.457270 8 C py + 808 0.457270 77 C py 822 -0.457270 78 C py + 278 -0.358191 29 C s 292 -0.358191 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.201130D-01 Symmetry=ag + MO Center= 2.4D-08, 2.9D-10, -3.3D-11, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.453860 11 N s 764 0.453860 74 N s + 424 -0.437149 42 C s 438 -0.437149 43 C s + 44 -0.411062 7 C py 58 0.411062 8 C py + 808 -0.411062 77 C py 822 0.411062 78 C py + 278 -0.314258 29 C s 292 -0.314258 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.228795D-01 Symmetry=b2g + MO Center= 6.0D-11, 2.7D-11, 1.2D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427612 22 C pz 221 0.427612 23 C pz + 647 -0.427612 62 C pz 661 -0.427612 63 C pz + 45 0.420811 7 C pz 59 0.420811 8 C pz + 809 -0.420811 77 C pz 823 -0.420811 78 C pz + 235 -0.389242 24 C pz 249 -0.389242 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.264873D-01 Symmetry=b1u + MO Center= 5.4D-11, 4.1D-11, 6.4D-11, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489545 42 C pz 441 -0.489545 43 C pz + 235 0.450265 24 C pz 249 0.450265 25 C pz + 619 0.450265 60 C pz 633 0.450265 61 C pz + 207 -0.360464 22 C pz 221 -0.360464 23 C pz + 647 -0.360464 62 C pz 661 -0.360464 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.275814D-01 Symmetry=ag + MO Center= 1.3D-07, -1.8D-09, 1.6D-10, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578208 11 N s 764 -0.578208 74 N s + 44 0.526406 7 C py 58 -0.526406 8 C py + 808 0.526406 77 C py 822 -0.526406 78 C py + 233 -0.410518 24 C px 247 -0.410518 25 C px + 617 0.410518 60 C px 631 0.410518 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.288527D-01 Symmetry=b1g + MO Center= 7.2D-08, -1.9D-08, -8.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.010121 3 C s 24 -1.010121 4 C s + 838 -1.010121 81 C s 852 1.010121 82 C s + 12 0.547745 3 C py 26 0.547745 4 C py + 840 -0.547745 81 C py 854 -0.547745 82 C py + 425 -0.512179 42 C px 439 0.512179 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.293837D-01 Symmetry=b3u + MO Center= -1.5D-07, 1.5D-08, 3.6D-10, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.576867 11 N s 764 -0.576867 74 N s + 233 0.570849 24 C px 247 0.570849 25 C px + 617 0.570849 60 C px 631 0.570849 61 C px + 44 -0.521389 7 C py 58 0.521389 8 C py + 808 0.521389 77 C py 822 -0.521389 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.333584D-01 Symmetry=au + MO Center= 2.3D-09, -6.5D-11, 1.3D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460831 16 C pz 161 -0.460831 17 C pz + 707 -0.460831 68 C pz 721 0.460831 69 C pz + 207 -0.445044 22 C pz 221 0.445044 23 C pz + 647 0.445044 62 C pz 661 -0.445044 63 C pz + 13 0.392313 3 C pz 27 -0.392313 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.349544D-01 Symmetry=b2u + MO Center= -3.1D-08, -1.4D-09, -1.9D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.899416 3 C s 24 -0.899416 4 C s + 838 0.899416 81 C s 852 -0.899416 82 C s + 12 0.569064 3 C py 26 0.569064 4 C py + 840 0.569064 81 C py 854 0.569064 82 C py + 339 0.443469 35 C px 353 -0.443469 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.357147D-01 Symmetry=b2g + MO Center= 1.8D-08, -8.4D-11, -3.6D-10, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545118 29 C pz 295 0.545118 30 C pz + 573 -0.545118 55 C pz 587 -0.545118 56 C pz + 73 0.511965 9 C pz 87 0.511965 10 C pz + 781 -0.511965 75 C pz 795 -0.511965 76 C pz + 235 -0.333567 24 C pz 249 -0.333567 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.361988D-01 Symmetry=b1u + MO Center= -1.8D-08, 1.2D-11, -3.5D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.524854 29 C pz 295 0.524854 30 C pz + 573 0.524854 55 C pz 587 0.524854 56 C pz + 73 0.515791 9 C pz 87 0.515791 10 C pz + 781 0.515791 75 C pz 795 0.515791 76 C pz + 45 -0.366646 7 C pz 59 -0.366646 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.365089D-01 Symmetry=b3g + MO Center= -2.4D-09, -6.5D-11, 1.9D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468121 3 C pz 27 -0.468121 4 C pz + 841 0.468121 81 C pz 855 -0.468121 82 C pz + 207 -0.449170 22 C pz 221 0.449170 23 C pz + 647 -0.449170 62 C pz 661 0.449170 63 C pz + 341 -0.446403 35 C pz 355 0.446403 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.380748D-01 Symmetry=ag + MO Center= 7.8D-09, 1.4D-09, -1.3D-10, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.833023 28 N s 598 0.833023 57 N s + 306 -0.726249 31 C s 320 -0.726249 32 C s + 542 -0.726249 53 C s 556 -0.726249 54 C s + 308 -0.377600 31 C py 322 0.377600 32 C py + 544 -0.377600 53 C py 558 0.377600 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.416289D-01 Symmetry=b1g + MO Center= -5.3D-08, 3.0D-09, 1.3D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.502849 42 C px 439 0.502849 43 C px + 232 0.464174 24 C s 246 -0.464174 25 C s + 616 -0.464174 60 C s 630 0.464174 61 C s + 279 0.431494 29 C px 293 -0.431494 30 C px + 571 0.431494 55 C px 585 -0.431494 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.631180D-01 Symmetry=au + MO Center= 1.4D-11, 8.3D-11, -7.0D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657594 39 C pz 411 -0.657594 40 C pz + 457 -0.657594 45 C pz 471 0.657594 46 C pz + 235 0.375653 24 C pz 249 -0.375653 25 C pz + 393 -0.377344 39 C pz 407 0.377344 40 C pz + 453 0.377344 45 C pz 467 -0.377344 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.656282D-01 Symmetry=b2u + MO Center= 1.3D-08, 8.0D-11, 5.0D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248003 42 C py 440 -1.248003 43 C py + 424 -1.157315 42 C s 438 1.157315 43 C s + 395 1.141627 39 C px 409 -1.141627 40 C px + 455 -1.141627 45 C px 469 1.141627 46 C px + 394 0.847941 39 C s 408 -0.847941 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.693775D-01 Symmetry=b1g + MO Center= 2.6D-08, 7.4D-09, -9.1D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.439012 39 C py 410 3.439012 40 C py + 456 -3.439012 45 C py 470 -3.439012 46 C py + 425 -2.816695 42 C px 439 2.816695 43 C px + 366 2.307792 37 N s 380 -2.307792 38 N s + 482 -2.307792 47 N s 496 2.307792 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.699791D-01 Symmetry=b3u + MO Center= 2.8D-09, -8.6D-09, -4.8D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681193 28 N s 598 -0.681193 57 N s + 307 0.632734 31 C px 321 0.632734 32 C px + 543 0.632734 53 C px 557 0.632734 54 C px + 306 -0.543235 31 C s 320 -0.543235 32 C s + 542 0.543235 53 C s 556 0.543235 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.739355D-01 Symmetry=b2g + MO Center= 1.4D-08, 5.5D-11, -5.3D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506414 16 C pz 161 0.506414 17 C pz + 707 -0.506414 68 C pz 721 -0.506414 69 C pz + 119 -0.371362 14 C pz 133 -0.371362 15 C pz + 735 0.371362 70 C pz 749 0.371362 71 C pz + 45 0.362026 7 C pz 59 0.362026 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.742341D-01 Symmetry=b1u + MO Center= -1.4D-08, 5.4D-12, -1.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.498058 42 C pz 441 0.498058 43 C pz + 119 0.466560 14 C pz 133 0.466560 15 C pz + 735 0.466560 70 C pz 749 0.466560 71 C pz + 147 -0.398884 16 C pz 161 -0.398884 17 C pz + 707 -0.398884 68 C pz 721 -0.398884 69 C pz + + Vector 391 Occ=0.000000D+00 E= 7.745132D-01 Symmetry=b2u + MO Center= -2.3D-08, 2.9D-09, 3.2D-11, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.515374 37 N s 380 -1.515374 38 N s + 482 1.515374 47 N s 496 -1.515374 48 N s + 339 -1.324892 35 C px 353 1.324892 36 C px + 511 1.324892 49 C px 525 -1.324892 50 C px + 395 1.310817 39 C px 409 -1.310817 40 C px + + Vector 392 Occ=0.000000D+00 E= 7.754612D-01 Symmetry=ag + MO Center= -1.1D-09, -1.5D-10, 5.4D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939004 11 N s 764 -0.939004 74 N s + 42 0.897168 7 C s 56 0.897168 8 C s + 806 0.897168 77 C s 820 0.897168 78 C s + 72 -0.645427 9 C py 86 0.645427 10 C py + 780 -0.645427 75 C py 794 0.645427 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.755118D-01 Symmetry=b3u + MO Center= -1.1D-10, -8.7D-10, 1.4D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965816 11 N s 764 0.965816 74 N s + 42 0.913121 7 C s 56 0.913121 8 C s + 806 -0.913121 77 C s 820 -0.913121 78 C s + 72 -0.659075 9 C py 86 0.659075 10 C py + 780 0.659075 75 C py 794 -0.659075 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.768750D-01 Symmetry=ag + MO Center= -9.2D-10, -3.0D-09, 1.2D-11, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592557 31 C px 321 0.592557 32 C px + 543 -0.592557 53 C px 557 -0.592557 54 C px + 264 0.509916 28 N s 598 0.509916 57 N s + 338 -0.500903 35 C s 352 -0.500903 36 C s + 510 -0.500903 49 C s 524 -0.500903 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.879785D-01 Symmetry=b1u + MO Center= 1.3D-09, -6.2D-11, -4.5D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432492 9 C pz 87 0.432492 10 C pz + 781 0.432492 75 C pz 795 0.432492 76 C pz + 207 0.428321 22 C pz 221 0.428321 23 C pz + 647 0.428321 62 C pz 661 0.428321 63 C pz + 147 -0.374777 16 C pz 161 -0.374777 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.964108D-01 Symmetry=b2g + MO Center= -4.0D-10, -1.2D-10, 1.6D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448171 9 C pz 87 0.448171 10 C pz + 781 -0.448171 75 C pz 795 -0.448171 76 C pz + 119 -0.389565 14 C pz 133 -0.389565 15 C pz + 735 0.389565 70 C pz 749 0.389565 71 C pz + 281 -0.333553 29 C pz 295 -0.333553 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.973680D-01 Symmetry=b3g + MO Center= 3.0D-10, 8.6D-11, -3.9D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431745 3 C pz 27 -0.431745 4 C pz + 841 0.431745 81 C pz 855 -0.431745 82 C pz + 281 -0.401950 29 C pz 295 0.401950 30 C pz + 573 -0.401950 55 C pz 587 0.401950 56 C pz + 341 0.394938 35 C pz 355 -0.394938 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.100244D-01 Symmetry=au + MO Center= -2.4D-10, -7.3D-11, -1.3D-11, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.418061 9 C pz 87 -0.418061 10 C pz + 781 -0.418061 75 C pz 795 0.418061 76 C pz + 397 0.366003 39 C pz 411 -0.366003 40 C pz + 457 -0.366003 45 C pz 471 0.366003 46 C pz + 281 0.342940 29 C pz 295 -0.342940 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.260525D-01 Symmetry=b3g + MO Center= -2.2D-10, -1.0D-11, 9.3D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.551114 31 C pz 323 -0.551114 32 C pz + 545 0.551114 53 C pz 559 -0.551114 54 C pz + 45 0.544916 7 C pz 59 -0.544916 8 C pz + 809 0.544916 77 C pz 823 -0.544916 78 C pz + 341 -0.342196 35 C pz 355 0.342196 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.284134D-01 Symmetry=b2g + MO Center= 6.7D-12, 1.2D-10, 3.3D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.755801 24 C pz 249 0.755801 25 C pz + 619 -0.755801 60 C pz 633 -0.755801 61 C pz + 101 -0.411535 11 N pz 767 0.411535 74 N pz + 179 -0.364561 20 N pz 193 -0.364561 21 N pz + 675 0.364561 64 N pz 689 0.364561 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.306959D-01 Symmetry=b1u + MO Center= -1.2D-10, -1.1D-10, -5.0D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.765054 24 C pz 249 0.765054 25 C pz + 619 0.765054 60 C pz 633 0.765054 61 C pz + 101 -0.459511 11 N pz 767 -0.459511 74 N pz + 179 -0.442293 20 N pz 193 -0.442293 21 N pz + 675 -0.442293 64 N pz 689 -0.442293 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.310761D-01 Symmetry=au + MO Center= 4.5D-11, 2.5D-11, 3.5D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526743 7 C pz 59 0.526743 8 C pz + 809 0.526743 77 C pz 823 -0.526743 78 C pz + 119 0.510159 14 C pz 133 -0.510159 15 C pz + 735 -0.510159 70 C pz 749 0.510159 71 C pz + 13 0.480991 3 C pz 27 -0.480991 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.406793D-01 Symmetry=b1u + MO Center= 2.2D-09, -8.0D-11, 5.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683069 14 C pz 133 0.683069 15 C pz + 735 0.683069 70 C pz 749 0.683069 71 C pz + 179 -0.393286 20 N pz 193 -0.393286 21 N pz + 675 -0.393286 64 N pz 689 -0.393286 65 N pz + 267 -0.352192 28 N pz 601 -0.352192 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.512246D-01 Symmetry=b2g + MO Center= -2.3D-09, -3.5D-11, 1.5D-11, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.639511 14 C pz 133 0.639511 15 C pz + 735 -0.639511 70 C pz 749 -0.639511 71 C pz + 309 0.526308 31 C pz 323 0.526308 32 C pz + 545 -0.526308 53 C pz 559 -0.526308 54 C pz + 179 -0.486997 20 N pz 193 -0.486997 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.613331D-01 Symmetry=b2u + MO Center= 3.2D-08, -3.0D-09, -8.2D-11, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.052873 35 C px 353 -2.052873 36 C px + 511 -2.052873 49 C px 525 2.052873 50 C px + 307 1.565754 31 C px 321 -1.565754 32 C px + 543 -1.565754 53 C px 557 1.565754 54 C px + 426 -1.419112 42 C py 440 -1.419112 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.627551D-01 Symmetry=b3g + MO Center= -4.6D-11, 2.1D-10, 8.8D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564790 14 C pz 133 -0.564790 15 C pz + 735 0.564790 70 C pz 749 -0.564790 71 C pz + 397 -0.554926 39 C pz 411 0.554926 40 C pz + 427 0.557443 42 C pz 441 -0.557443 43 C pz + 457 -0.554926 45 C pz 471 0.554926 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.644570D-01 Symmetry=b1g + MO Center= -4.3D-08, 1.7D-10, -5.2D-12, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.152993 39 C py 410 2.152993 40 C py + 456 -2.152993 45 C py 470 -2.152993 46 C py + 425 -1.481130 42 C px 439 1.481130 43 C px + 280 0.928475 29 C py 294 0.928475 30 C py + 572 -0.928475 55 C py 586 -0.928475 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.697917D-01 Symmetry=au + MO Center= 9.7D-11, 1.0D-10, -9.1D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566302 7 C pz 59 -0.566302 8 C pz + 809 -0.566302 77 C pz 823 0.566302 78 C pz + 73 -0.551420 9 C pz 87 0.551420 10 C pz + 781 0.551420 75 C pz 795 -0.551420 76 C pz + 309 -0.547111 31 C pz 323 0.547111 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.701083D-01 Symmetry=b3g + MO Center= 9.3D-11, 2.5D-11, 7.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.612167 7 C pz 59 -0.612167 8 C pz + 809 0.612167 77 C pz 823 -0.612167 78 C pz + 309 -0.594573 31 C pz 323 0.594573 32 C pz + 545 -0.594573 53 C pz 559 0.594573 54 C pz + 73 -0.486504 9 C pz 87 0.486504 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.705698D-01 Symmetry=b3u + MO Center= -3.8D-11, 7.7D-11, 2.5D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.976254 24 C s 246 -0.976254 25 C s + 616 0.976254 60 C s 630 0.976254 61 C s + 116 0.898277 14 C s 130 0.898277 15 C s + 732 -0.898277 70 C s 746 -0.898277 71 C s + 234 -0.826481 24 C py 248 0.826481 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.709573D-01 Symmetry=ag + MO Center= -2.1D-11, 3.2D-09, 2.3D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.986763 24 C s 246 -0.986763 25 C s + 616 -0.986763 60 C s 630 -0.986763 61 C s + 116 0.912490 14 C s 130 0.912490 15 C s + 732 0.912490 70 C s 746 0.912490 71 C s + 234 -0.838142 24 C py 248 0.838142 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.760626D-01 Symmetry=b3u + MO Center= 2.1D-10, 2.1D-10, -5.2D-12, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071452 14 C px 131 -1.071452 15 C px + 733 -1.071452 70 C px 747 -1.071452 71 C px + 98 -1.045952 11 N s 764 1.045952 74 N s + 44 0.991506 7 C py 58 -0.991506 8 C py + 808 -0.991506 77 C py 822 0.991506 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.761671D-01 Symmetry=ag + MO Center= -8.0D-11, 2.9D-10, 1.6D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077763 14 C px 131 -1.077763 15 C px + 733 1.077763 70 C px 747 1.077763 71 C px + 98 -1.026894 11 N s 764 -1.026894 74 N s + 44 0.987684 7 C py 58 -0.987684 8 C py + 808 0.987684 77 C py 822 -0.987684 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.867437D-01 Symmetry=b1g + MO Center= -1.9D-07, -3.2D-09, -1.2D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.996180 35 C px 353 -1.996180 36 C px + 511 1.996180 49 C px 525 -1.996180 50 C px + 279 -1.694551 29 C px 293 1.694551 30 C px + 571 -1.694551 55 C px 585 1.694551 56 C px + 307 1.501021 31 C px 321 -1.501021 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.871369D-01 Symmetry=au + MO Center= -7.3D-12, 3.2D-11, 1.8D-11, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617107 24 C pz 249 -0.617107 25 C pz + 341 0.614458 35 C pz 355 -0.614458 36 C pz + 513 -0.614458 49 C pz 527 0.614458 50 C pz + 619 -0.617107 60 C pz 633 0.617107 61 C pz + 119 -0.359387 14 C pz 133 0.359387 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.886743D-01 Symmetry=b2u + MO Center= 2.1D-07, -9.0D-09, -6.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.423107 24 C px 247 -1.423107 25 C px + 617 -1.423107 60 C px 631 1.423107 61 C px + 306 -1.032903 31 C s 320 1.032903 32 C s + 542 -1.032903 53 C s 556 1.032903 54 C s + 339 -1.026998 35 C px 353 1.026998 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.983072D-01 Symmetry=b3u + MO Center= -2.4D-12, 2.8D-09, 3.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.725965 39 C s 408 0.725965 40 C s + 454 -0.725965 45 C s 468 -0.725965 46 C s + 205 0.590709 22 C px 219 0.590709 23 C px + 645 0.590709 62 C px 659 0.590709 63 C px + 116 0.574946 14 C s 130 0.574946 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.984124D-01 Symmetry=ag + MO Center= 1.6D-10, 7.3D-09, 3.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.634298 29 C py 294 0.634298 30 C py + 572 -0.634298 55 C py 586 0.634298 56 C py + 205 0.610642 22 C px 219 0.610642 23 C px + 645 -0.610642 62 C px 659 -0.610642 63 C px + 339 -0.556463 35 C px 353 -0.556463 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.068344D-01 Symmetry=ag + MO Center= -2.8D-11, 4.5D-10, 1.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177051 7 C py 58 -1.177051 8 C py + 808 1.177051 77 C py 822 -1.177051 78 C py + 11 -1.069608 3 C px 25 -1.069608 4 C px + 839 1.069608 81 C px 853 1.069608 82 C px + 70 1.031348 9 C s 84 1.031348 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.072218D-01 Symmetry=b3u + MO Center= -1.4D-11, -3.5D-10, -2.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.174946 7 C py 58 -1.174946 8 C py + 808 -1.174946 77 C py 822 1.174946 78 C py + 11 -1.059312 3 C px 25 -1.059312 4 C px + 839 -1.059312 81 C px 853 -1.059312 82 C px + 70 1.023770 9 C s 84 1.023770 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.098241D-01 Symmetry=b1g + MO Center= -1.7D-08, 2.2D-10, -9.1D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.848320 42 C px 439 1.848320 43 C px + 396 1.781735 39 C py 410 1.781735 40 C py + 456 -1.781735 45 C py 470 -1.781735 46 C py + 339 -1.167425 35 C px 353 1.167425 36 C px + 511 -1.167425 49 C px 525 1.167425 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.116265D-01 Symmetry=b1u + MO Center= 4.1D-09, -1.3D-11, 4.5D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.509721 37 N pz 383 0.509721 38 N pz + 485 0.509721 47 N pz 499 0.509721 48 N pz + 341 -0.403399 35 C pz 355 -0.403399 36 C pz + 513 -0.403399 49 C pz 527 -0.403399 50 C pz + 101 -0.400020 11 N pz 767 -0.400020 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.132251D-01 Symmetry=b2u + MO Center= -1.5D-07, -4.0D-09, 6.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211253 16 C px 159 -1.211253 17 C px + 705 -1.211253 68 C px 719 1.211253 69 C px + 72 1.059543 9 C py 86 1.059543 10 C py + 205 1.058887 22 C px 219 -1.058887 23 C px + 645 -1.058887 62 C px 659 1.058887 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.138202D-01 Symmetry=b2g + MO Center= -3.8D-09, -1.3D-11, 3.8D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722702 37 N pz 383 0.722702 38 N pz + 485 -0.722702 47 N pz 499 -0.722702 48 N pz + 365 -0.435465 37 N pz 379 -0.435465 38 N pz + 481 0.435465 47 N pz 495 0.435465 48 N pz + 341 -0.313285 35 C pz 355 -0.313285 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.152386D-01 Symmetry=b1g + MO Center= 1.6D-07, 1.3D-10, -3.4D-13, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.213147 16 C px 159 -1.213147 17 C px + 705 1.213147 68 C px 719 -1.213148 69 C px + 72 1.059370 9 C py 86 1.059370 10 C py + 780 -1.059370 75 C py 794 -1.059370 76 C py + 205 0.896053 22 C px 219 -0.896053 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.181226D-01 Symmetry=b3g + MO Center= 7.3D-09, -3.4D-11, 1.6D-11, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674409 20 N pz 193 -0.674409 21 N pz + 675 0.674409 64 N pz 689 -0.674409 65 N pz + 235 -0.566890 24 C pz 249 0.566890 25 C pz + 619 -0.566890 60 C pz 633 0.566890 61 C pz + 397 0.499799 39 C pz 411 -0.499799 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.200862D-01 Symmetry=b2u + MO Center= 6.1D-08, 1.7D-09, 1.4D-10, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.166278 42 C py 440 3.166278 43 C py + 395 -2.314305 39 C px 409 2.314305 40 C px + 455 2.314305 45 C px 469 -2.314305 46 C px + 394 -2.130915 39 C s 408 2.130915 40 C s + 454 -2.130915 45 C s 468 2.130915 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.216862D-01 Symmetry=au + MO Center= -7.3D-09, 1.6D-11, -9.4D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.718071 20 N pz 193 -0.718071 21 N pz + 675 -0.718071 64 N pz 689 0.718071 65 N pz + 119 -0.518603 14 C pz 133 0.518603 15 C pz + 735 0.518603 70 C pz 749 -0.518603 71 C pz + 309 -0.443066 31 C pz 323 0.443066 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.224536D-01 Symmetry=b2u + MO Center= 3.1D-07, -1.6D-08, -1.3D-10, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.170304 42 C py 440 2.170304 43 C py + 395 -1.485354 39 C px 409 1.485354 40 C px + 455 1.485354 45 C px 469 -1.485354 46 C px + 394 -1.405386 39 C s 408 1.405386 40 C s + 454 -1.405386 45 C s 468 1.405386 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.226881D-01 Symmetry=b3u + MO Center= 4.6D-11, 4.6D-10, -9.8D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.381603 16 C px 159 1.381602 17 C px + 705 1.381602 68 C px 719 1.381603 69 C px + 205 1.261970 22 C px 219 1.261970 23 C px + 645 1.261970 62 C px 659 1.261970 63 C px + 204 -1.036640 22 C s 218 -1.036640 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.230541D-01 Symmetry=ag + MO Center= 3.2D-09, 9.9D-09, -5.6D-13, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.374733 16 C px 159 1.374733 17 C px + 705 -1.374733 68 C px 719 -1.374733 69 C px + 205 1.238960 22 C px 219 1.238960 23 C px + 645 -1.238960 62 C px 659 -1.238960 63 C px + 204 -1.074119 22 C s 218 -1.074119 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.247605D-01 Symmetry=b1g + MO Center= -3.7D-07, 5.3D-11, -2.2D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.483093 16 C s 158 -1.483093 17 C s + 704 -1.483092 68 C s 718 1.483092 69 C s + 71 -1.260206 9 C px 85 1.260206 10 C px + 779 -1.260205 75 C px 793 1.260205 76 C px + 42 1.089988 7 C s 56 -1.089988 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.329997D-01 Symmetry=b3g + MO Center= 4.6D-11, -4.0D-11, -2.5D-11, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214247 39 C pz 411 -1.214247 40 C pz + 457 1.214247 45 C pz 471 -1.214247 46 C pz + 427 -0.952617 42 C pz 441 0.952617 43 C pz + 341 -0.486450 35 C pz 355 0.486450 36 C pz + 513 -0.486450 49 C pz 527 0.486450 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.380902D-01 Symmetry=b2u + MO Center= 3.4D-08, -1.0D-08, -3.9D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.495101 31 C s 320 -1.495101 32 C s + 542 1.495101 53 C s 556 -1.495101 54 C s + 339 1.265972 35 C px 353 -1.265972 36 C px + 511 -1.265972 49 C px 525 1.265972 50 C px + 10 -1.238834 3 C s 24 1.238834 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.393716D-01 Symmetry=b1g + MO Center= -6.9D-08, -3.9D-09, -2.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.876587 3 C s 24 -1.876587 4 C s + 838 -1.876587 81 C s 852 1.876586 82 C s + 12 1.683451 3 C py 26 1.683451 4 C py + 840 -1.683451 81 C py 854 -1.683451 82 C py + 11 1.385084 3 C px 25 -1.385084 4 C px + + Vector 436 Occ=0.000000D+00 E= 9.399847D-01 Symmetry=b2u + MO Center= 1.2D-08, 4.4D-09, 3.3D-11, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.383471 3 C s 24 -1.383471 4 C s + 838 1.383471 81 C s 852 -1.383471 82 C s + 11 1.335941 3 C px 25 -1.335941 4 C px + 839 -1.335941 81 C px 853 1.335941 82 C px + 12 1.238384 3 C py 26 1.238384 4 C py + + Vector 437 Occ=0.000000D+00 E= 9.400403D-01 Symmetry=ag + MO Center= -1.7D-10, 1.2D-08, -1.0D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.753197 42 C py 440 -2.753197 43 C py + 418 1.958144 41 H s 448 1.958144 44 H s + 395 -1.126167 39 C px 409 -1.126167 40 C px + 455 1.126167 45 C px 469 1.126167 46 C px + 422 -0.673924 42 C py 436 0.673924 43 C py + + Vector 438 Occ=0.000000D+00 E= 9.418664D-01 Symmetry=b3u + MO Center= -1.7D-09, 3.8D-09, 1.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.579278 16 C s 158 -1.579278 17 C s + 704 1.579278 68 C s 718 1.579278 69 C s + 71 1.475585 9 C px 85 1.475585 10 C px + 779 1.475585 75 C px 793 1.475585 76 C px + 118 -1.383411 14 C py 132 1.383411 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.421762D-01 Symmetry=ag + MO Center= -1.3D-11, 1.3D-09, -4.8D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.507566 16 C s 158 -1.507566 17 C s + 704 -1.507566 68 C s 718 -1.507566 69 C s + 71 1.419361 9 C px 85 1.419361 10 C px + 779 -1.419361 75 C px 793 -1.419361 76 C px + 146 -1.350319 16 C py 160 1.350319 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.535613D-01 Symmetry=b2g + MO Center= -1.8D-12, 9.0D-12, 3.3D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837654 28 N pz 601 -0.837654 57 N pz + 101 -0.718169 11 N pz 767 0.718169 74 N pz + 309 -0.565365 31 C pz 323 -0.565365 32 C pz + 545 0.565365 53 C pz 559 0.565365 54 C pz + 263 -0.443736 28 N pz 597 0.443736 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.563594D-01 Symmetry=b2u + MO Center= 1.4D-08, -5.1D-10, -7.3D-12, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.539433 9 C s 84 1.539433 10 C s + 778 -1.539433 75 C s 792 1.539433 76 C s + 11 1.429940 3 C px 25 -1.429940 4 C px + 839 -1.429940 81 C px 853 1.429940 82 C px + 278 1.381947 29 C s 292 -1.381947 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.566792D-01 Symmetry=b3u + MO Center= -1.7D-09, 2.7D-10, 1.4D-11, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.616521 39 C s 408 -1.616521 40 C s + 454 1.616521 45 C s 468 1.616521 46 C s + 279 1.542237 29 C px 293 1.542237 30 C px + 571 1.542237 55 C px 585 1.542237 56 C px + 425 -1.164144 42 C px 439 -1.164144 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.573470D-01 Symmetry=b1g + MO Center= 8.7D-09, -4.6D-11, 3.8D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 1.363726 22 C py 220 1.363726 23 C py + 646 -1.363726 62 C py 660 -1.363726 63 C py + 70 1.350131 9 C s 84 -1.350131 10 C s + 278 -1.348217 29 C s 292 1.348217 30 C s + 570 1.348217 55 C s 584 -1.348217 56 C s + + Vector 444 Occ=0.000000D+00 E= 9.601635D-01 Symmetry=b1g + MO Center= 3.8D-08, 4.0D-10, -7.4D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.878399 39 C py 410 1.878399 40 C py + 456 -1.878399 45 C py 470 -1.878399 46 C py + 11 1.323408 3 C px 25 -1.323408 4 C px + 839 1.323408 81 C px 853 -1.323408 82 C px + 306 1.112417 31 C s 320 -1.112417 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.630086D-01 Symmetry=b2u + MO Center= -3.9D-08, -5.6D-08, 1.1D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.531631 24 C s 246 -1.531631 25 C s + 616 1.531631 60 C s 630 -1.531631 61 C s + 279 1.283727 29 C px 293 -1.283727 30 C px + 571 -1.283727 55 C px 585 1.283727 56 C px + 11 1.131712 3 C px 25 -1.131712 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.645009D-01 Symmetry=b1u + MO Center= -3.6D-10, 1.9D-11, -1.4D-10, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.742409 11 N pz 767 0.742409 74 N pz + 267 -0.679203 28 N pz 601 -0.679203 57 N pz + 309 0.615513 31 C pz 323 0.615513 32 C pz + 545 0.615513 53 C pz 559 0.615513 54 C pz + 97 -0.426325 11 N pz 763 -0.426325 74 N pz + + Vector 447 Occ=0.000000D+00 E= 9.646329D-01 Symmetry=ag + MO Center= -3.8D-12, 5.9D-08, 1.6D-10, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509638 29 C px 293 1.509638 30 C px + 571 -1.509638 55 C px 585 -1.509638 56 C px + 264 -1.217962 28 N s 598 -1.217962 57 N s + 330 -0.962826 33 H s 332 -0.962826 34 H s + 534 -0.962826 51 H s 536 -0.962826 52 H s + + Vector 448 Occ=0.000000D+00 E= 9.724791D-01 Symmetry=b1u + MO Center= -3.1D-09, 3.1D-11, 2.0D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.736543 28 N pz 601 0.736543 57 N pz + 101 0.548013 11 N pz 767 0.548013 74 N pz + 309 -0.458465 31 C pz 323 -0.458465 32 C pz + 545 -0.458465 53 C pz 559 -0.458465 54 C pz + 179 -0.446661 20 N pz 193 -0.446661 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.744086D-01 Symmetry=b2g + MO Center= 3.3D-09, 8.4D-11, 3.9D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656638 11 N pz 767 -0.656638 74 N pz + 267 0.561275 28 N pz 601 -0.561275 57 N pz + 179 -0.472820 20 N pz 193 -0.472820 21 N pz + 675 0.472820 64 N pz 689 0.472820 65 N pz + 97 -0.400897 11 N pz 763 0.400897 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.880781D-01 Symmetry=b3u + MO Center= -1.3D-07, 7.4D-10, -1.8D-11, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.924880 28 N s 598 -0.924880 57 N s + 206 0.904538 22 C py 220 -0.904538 23 C py + 646 -0.904538 62 C py 660 0.904538 63 C py + 234 0.888823 24 C py 248 -0.888823 25 C py + 308 -0.886037 31 C py 322 0.886037 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.892341D-01 Symmetry=ag + MO Center= 1.3D-07, 2.0D-10, -3.4D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.943639 24 C py 248 -0.943639 25 C py + 618 0.943639 60 C py 632 -0.943639 61 C py + 278 -0.850372 29 C s 292 -0.850372 30 C s + 570 -0.850372 55 C s 584 -0.850372 56 C s + 206 0.835432 22 C py 220 -0.835432 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.908563D-01 Symmetry=b1g + MO Center= -1.1D-09, 2.8D-09, -1.1D-11, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.028991 39 C py 410 3.028991 40 C py + 456 -3.028991 45 C py 470 -3.028991 46 C py + 425 -2.069793 42 C px 439 2.069793 43 C px + 367 1.952804 37 N px 381 -1.952804 38 N px + 483 1.952804 47 N px 497 -1.952804 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.961614D-01 Symmetry=b3g + MO Center= 2.8D-10, 3.9D-11, -8.6D-10, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968957 37 N pz 383 0.968957 38 N pz + 485 -0.968957 47 N pz 499 0.968957 48 N pz + 341 0.925977 35 C pz 355 -0.925977 36 C pz + 513 0.925977 49 C pz 527 -0.925977 50 C pz + 397 0.829410 39 C pz 411 -0.829410 40 C pz + + Vector 454 Occ=0.000000D+00 E= 9.962772D-01 Symmetry=b2u + MO Center= -1.4D-09, 6.7D-11, 8.6D-10, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.336361 3 C px 25 -1.336361 4 C px + 839 -1.336361 81 C px 853 1.336361 82 C px + 42 -1.292596 7 C s 56 1.292596 8 C s + 806 -1.292596 77 C s 820 1.292596 78 C s + 12 -1.170070 3 C py 26 -1.170070 4 C py + + Vector 455 Occ=0.000000D+00 E= 9.964300D-01 Symmetry=b3u + MO Center= 9.8D-11, -5.7D-09, 7.1D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.881030 39 C s 408 1.881030 40 C s + 454 -1.881030 45 C s 468 -1.881030 46 C s + 425 1.376528 42 C px 439 1.376528 43 C px + 338 -0.944049 35 C s 352 -0.944049 36 C s + 510 0.944049 49 C s 524 0.944049 50 C s + + Vector 456 Occ=0.000000D+00 E= 1.002438D+00 Symmetry=b1g + MO Center= -4.6D-08, -7.5D-09, -1.2D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.657968 7 C s 56 -1.657968 8 C s + 806 -1.657968 77 C s 820 1.657968 78 C s + 11 -1.445022 3 C px 25 1.445022 4 C px + 839 -1.445022 81 C px 853 1.445022 82 C px + 12 1.274657 3 C py 26 1.274657 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004831D+00 Symmetry=ag + MO Center= -7.6D-10, -1.3D-09, 5.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292367 16 C py 160 -1.292367 17 C py + 706 1.292367 68 C py 720 -1.292367 69 C py + 234 -1.185367 24 C py 248 1.185367 25 C py + 618 -1.185367 60 C py 632 1.185367 61 C py + 206 -1.138594 22 C py 220 1.138594 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.009832D+00 Symmetry=b2u + MO Center= 4.3D-08, -5.3D-09, 3.1D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.616105 42 C s 438 -1.616105 43 C s + 42 1.180383 7 C s 56 -1.180383 8 C s + 806 1.180383 77 C s 820 -1.180383 78 C s + 395 -1.151762 39 C px 409 1.151762 40 C px + 455 1.151762 45 C px 469 -1.151762 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012963D+00 Symmetry=b3u + MO Center= 3.5D-08, -3.5D-09, -3.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.473422 39 C s 408 1.473422 40 C s + 454 -1.473422 45 C s 468 -1.473422 46 C s + 205 1.244716 22 C px 219 1.244716 23 C px + 645 1.244716 62 C px 659 1.244716 63 C px + 145 1.142678 16 C px 159 1.142678 17 C px + + Vector 460 Occ=0.000000D+00 E= 1.022801D+00 Symmetry=ag + MO Center= -3.5D-08, 5.8D-09, 7.4D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.186677 35 C s 352 1.186677 36 C s + 510 1.186677 49 C s 524 1.186677 50 C s + 145 -0.940699 16 C px 159 -0.940699 17 C px + 705 0.940699 68 C px 719 0.940699 69 C px + 205 -0.795968 22 C px 219 -0.795968 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.032531D+00 Symmetry=b1g + MO Center= -1.9D-08, 1.4D-09, 6.3D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.743148 9 C py 86 0.743148 10 C py + 780 -0.743148 75 C py 794 -0.743148 76 C py + 204 0.714303 22 C s 218 -0.714303 23 C s + 308 0.713648 31 C py 322 0.713648 32 C py + 544 -0.713648 53 C py 558 -0.713648 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.034409D+00 Symmetry=b3u + MO Center= -6.1D-09, -6.9D-09, -3.7D-12, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.388692 39 C s 408 2.388692 40 C s + 454 -2.388692 45 C s 468 -2.388692 46 C s + 425 2.273582 42 C px 439 2.273582 43 C px + 396 -1.490879 39 C py 410 1.490879 40 C py + 456 1.490879 45 C py 470 -1.490879 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.037333D+00 Symmetry=au + MO Center= -3.5D-10, 8.8D-12, -2.8D-11, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980560 37 N pz 383 0.980560 38 N pz + 485 0.980560 47 N pz 499 -0.980560 48 N pz + 341 0.892221 35 C pz 355 -0.892221 36 C pz + 513 -0.892221 49 C pz 527 0.892221 50 C pz + 397 0.837614 39 C pz 411 -0.837614 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.037764D+00 Symmetry=b2u + MO Center= 1.4D-09, -4.1D-08, -2.5D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392318 42 C s 438 -1.392318 43 C s + 395 -0.987340 39 C px 409 0.987340 40 C px + 455 0.987340 45 C px 469 -0.987340 46 C px + 204 0.930834 22 C s 218 -0.930834 23 C s + 644 0.930834 62 C s 658 -0.930834 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.039331D+00 Symmetry=b3u + MO Center= 7.7D-12, 1.0D-08, -7.9D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.830635 3 C s 24 0.830635 4 C s + 838 -0.830635 81 C s 852 -0.830635 82 C s + 117 0.782761 14 C px 131 0.782761 15 C px + 733 0.782761 70 C px 747 0.782761 71 C px + 71 0.746784 9 C px 85 0.746784 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.039722D+00 Symmetry=ag + MO Center= -1.5D-09, 4.7D-08, -9.4D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.819551 22 C s 218 -0.819551 23 C s + 644 -0.819551 62 C s 658 -0.819551 63 C s + 10 0.792019 3 C s 24 0.792019 4 C s + 838 0.792019 81 C s 852 0.792019 82 C s + 71 0.710242 9 C px 85 0.710242 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041903D+00 Symmetry=b2u + MO Center= 1.2D-08, 1.1D-11, 9.0D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670575 14 C py 132 1.670575 15 C py + 734 1.670575 70 C py 748 1.670575 71 C py + 177 1.343929 20 N px 191 -1.343929 21 N px + 673 -1.343929 64 N px 687 1.343929 65 N px + 234 -1.325313 24 C py 248 -1.325313 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.042463D+00 Symmetry=b1g + MO Center= -1.0D-08, 8.4D-09, -7.9D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670802 14 C py 132 1.670802 15 C py + 734 -1.670802 70 C py 748 -1.670802 71 C py + 177 1.357116 20 N px 191 -1.357116 21 N px + 234 -1.353109 24 C py 248 -1.353109 25 C py + 618 1.353109 60 C py 632 1.353109 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.055843D+00 Symmetry=ag + MO Center= 7.4D-09, -4.1D-09, -8.6D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190350 3 C s 24 1.190350 4 C s + 838 1.190350 81 C s 852 1.190350 82 C s + 144 1.087757 16 C s 158 1.087757 17 C s + 704 1.087757 68 C s 718 1.087757 69 C s + 232 -0.888473 24 C s 246 -0.888473 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.057027D+00 Symmetry=b3u + MO Center= 9.3D-11, -9.9D-10, 3.8D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.147591 3 C s 24 1.147591 4 C s + 838 -1.147591 81 C s 852 -1.147591 82 C s + 144 1.126352 16 C s 158 1.126352 17 C s + 704 -1.126352 68 C s 718 -1.126352 69 C s + 232 -1.062220 24 C s 246 -1.062220 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.070300D+00 Symmetry=b1g + MO Center= 9.2D-09, 7.8D-10, -6.8D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.240821 42 C px 439 1.240821 43 C px + 43 1.213686 7 C px 57 -1.213686 8 C px + 807 1.213686 77 C px 821 -1.213686 78 C px + 100 1.181878 11 N py 766 -1.181878 74 N py + 396 1.126931 39 C py 410 1.126931 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.072553D+00 Symmetry=b2u + MO Center= 6.3D-09, -3.7D-11, 9.5D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.599927 7 C py 58 1.599927 8 C py + 808 1.599927 77 C py 822 1.599927 78 C py + 43 1.429950 7 C px 57 -1.429950 8 C px + 807 -1.429950 77 C px 821 1.429950 78 C px + 100 1.366802 11 N py 766 1.366802 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.079266D+00 Symmetry=b1g + MO Center= 1.6D-09, 8.2D-10, 6.5D-11, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520094 7 C py 58 1.520094 8 C py + 808 -1.520094 77 C py 822 -1.520094 78 C py + 116 1.443567 14 C s 130 -1.443567 15 C s + 732 -1.443567 70 C s 746 1.443567 71 C s + 144 -1.414565 16 C s 158 1.414565 17 C s + + Vector 474 Occ=0.000000D+00 E= 1.079379D+00 Symmetry=ag + MO Center= -1.2D-09, -5.8D-10, -1.6D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.000904 14 C s 130 1.000904 15 C s + 732 1.000904 70 C s 746 1.000904 71 C s + 367 0.967106 37 N px 381 0.967106 38 N px + 483 -0.967106 47 N px 497 -0.967106 48 N px + 232 -0.957030 24 C s 246 -0.957030 25 C s + + Vector 475 Occ=0.000000D+00 E= 1.086256D+00 Symmetry=b2u + MO Center= 5.5D-09, 7.4D-10, -7.7D-12, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.194243 42 C s 438 -2.194243 43 C s + 395 -1.779720 39 C px 409 1.779721 40 C px + 455 1.779721 45 C px 469 -1.779721 46 C px + 42 -1.262597 7 C s 56 1.262597 8 C s + 806 -1.262597 77 C s 820 1.262597 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.086606D+00 Symmetry=b3u + MO Center= -5.2D-11, -6.5D-10, -1.3D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.326254 42 C px 439 1.326254 43 C px + 234 -1.115820 24 C py 248 1.115820 25 C py + 618 1.115820 60 C py 632 -1.115820 61 C py + 338 1.017738 35 C s 352 1.017738 36 C s + 510 -1.017738 49 C s 524 -1.017738 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.097451D+00 Symmetry=b2u + MO Center= 1.0D-09, 5.4D-11, -5.5D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.488225 7 C s 56 -1.488225 8 C s + 806 1.488225 77 C s 820 -1.488225 78 C s + 72 -1.284803 9 C py 86 -1.284803 10 C py + 780 -1.284803 75 C py 794 -1.284803 76 C py + 100 1.218574 11 N py 766 1.218574 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.097555D+00 Symmetry=b1g + MO Center= 2.7D-10, 7.5D-11, -4.8D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.604365 7 C s 56 -1.604365 8 C s + 806 -1.604365 77 C s 820 1.604365 78 C s + 72 -1.379469 9 C py 86 -1.379469 10 C py + 780 1.379469 75 C py 794 1.379469 76 C py + 100 1.196929 11 N py 766 -1.196929 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.103288D+00 Symmetry=b3u + MO Center= 9.5D-11, 5.0D-11, -4.9D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.431246 14 C s 130 1.431246 15 C s + 732 -1.431246 70 C s 746 -1.431246 71 C s + 280 -0.970699 29 C py 294 0.970699 30 C py + 572 0.970699 55 C py 586 -0.970699 56 C py + 308 -0.934496 31 C py 322 0.934496 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.111704D+00 Symmetry=ag + MO Center= -4.8D-10, -2.9D-10, 2.6D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.183666 14 C s 130 1.183666 15 C s + 732 1.183666 70 C s 746 1.183666 71 C s + 339 -1.011535 35 C px 353 -1.011535 36 C px + 511 1.011535 49 C px 525 1.011535 50 C px + 367 -0.921077 37 N px 381 -0.921077 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.116303D+00 Symmetry=ag + MO Center= 3.6D-10, -5.2D-11, 6.3D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.220368 3 C s 24 1.220368 4 C s + 838 1.220368 81 C s 852 1.220368 82 C s + 117 -1.001482 14 C px 131 -1.001482 15 C px + 733 1.001482 70 C px 747 1.001482 71 C px + 338 -0.993930 35 C s 352 -0.993930 36 C s + + Vector 482 Occ=0.000000D+00 E= 1.126192D+00 Symmetry=b3u + MO Center= -1.2D-10, -1.2D-11, -7.4D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561706 29 C s 292 1.561706 30 C s + 570 -1.561706 55 C s 584 -1.561706 56 C s + 10 1.340211 3 C s 24 1.340211 4 C s + 838 -1.340211 81 C s 852 -1.340211 82 C s + 117 -1.173583 14 C px 131 -1.173583 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.140215D+00 Symmetry=b1g + MO Center= -3.5D-09, -8.4D-11, 1.9D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.424520 35 C py 354 1.424520 36 C py + 512 -1.424520 49 C py 526 -1.424520 50 C py + 306 1.242618 31 C s 320 -1.242618 32 C s + 542 -1.242618 53 C s 556 1.242618 54 C s + 425 1.125082 42 C px 439 -1.125082 43 C px + + Vector 484 Occ=0.000000D+00 E= 1.140387D+00 Symmetry=b2u + MO Center= -3.3D-10, 2.0D-11, 3.4D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.589962 31 C s 320 -1.589962 32 C s + 542 1.589962 53 C s 556 -1.589962 54 C s + 424 1.468946 42 C s 438 -1.468946 43 C s + 280 -1.227425 29 C py 294 -1.227425 30 C py + 572 -1.227425 55 C py 586 -1.227425 56 C py + + Vector 485 Occ=0.000000D+00 E= 1.148521D+00 Symmetry=ag + MO Center= 2.6D-09, -1.4D-10, 9.3D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.338107 22 C s 218 1.338107 23 C s + 644 1.338107 62 C s 658 1.338107 63 C s + 264 0.999746 28 N s 598 0.999746 57 N s + 233 0.956841 24 C px 247 0.956841 25 C px + 340 0.955757 35 C py 354 -0.955757 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.159752D+00 Symmetry=b2u + MO Center= 1.4D-10, 5.7D-11, -5.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.218555 39 C px 409 -1.218555 40 C px + 455 -1.218555 45 C px 469 1.218555 46 C px + 396 1.169393 39 C py 410 1.169393 40 C py + 456 1.169393 45 C py 470 1.169393 46 C py + 306 0.907182 31 C s 320 -0.907182 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.189394D+00 Symmetry=b3u + MO Center= -1.1D-09, -5.9D-10, -2.2D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.721957 42 C px 439 1.721957 43 C px + 394 1.483447 39 C s 408 1.483447 40 C s + 454 -1.483447 45 C s 468 -1.483447 46 C s + 396 -1.079615 39 C py 410 1.079615 40 C py + 456 1.079615 45 C py 470 -1.079615 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.190641D+00 Symmetry=ag + MO Center= 1.1D-07, 3.0D-09, -2.7D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.633335 24 C px 247 1.633335 25 C px + 617 -1.633335 60 C px 631 -1.633335 61 C px + 424 1.540983 42 C s 438 1.540983 43 C s + 306 -1.385007 31 C s 320 -1.385007 32 C s + 542 -1.385007 53 C s 556 -1.385007 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.191557D+00 Symmetry=b1g + MO Center= -1.6D-10, 2.8D-11, 7.9D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.354204 39 C py 410 -1.354204 40 C py + 456 1.354204 45 C py 470 1.354204 46 C py + 425 1.327789 42 C px 439 -1.327789 43 C px + 306 1.312349 31 C s 320 -1.312349 32 C s + 542 -1.312349 53 C s 556 1.312349 54 C s + + Vector 490 Occ=0.000000D+00 E= 1.191632D+00 Symmetry=b3u + MO Center= -1.1D-07, 4.1D-11, -1.1D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.240353 24 C px 247 1.240353 25 C px + 617 1.240353 60 C px 631 1.240353 61 C px + 306 -0.955721 31 C s 320 -0.955721 32 C s + 542 0.955721 53 C s 556 0.955721 54 C s + 338 0.758255 35 C s 352 0.758255 36 C s + + Vector 491 Occ=0.000000D+00 E= 1.207321D+00 Symmetry=b2u + MO Center= 3.4D-10, -5.4D-09, -5.7D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.486080 7 C py 58 1.486080 8 C py + 808 1.486080 77 C py 822 1.486080 78 C py + 340 1.327557 35 C py 354 1.327557 36 C py + 512 1.327557 49 C py 526 1.327557 50 C py + 100 1.033702 11 N py 308 1.034625 31 C py + + Vector 492 Occ=0.000000D+00 E= 1.207842D+00 Symmetry=ag + MO Center= 2.0D-11, -8.8D-11, 1.9D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.632001 42 C s 438 1.632001 43 C s + 232 1.415176 24 C s 246 1.415176 25 C s + 616 1.415176 60 C s 630 1.415176 61 C s + 116 1.333445 14 C s 130 1.333445 15 C s + 732 1.333445 70 C s 746 1.333445 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.213300D+00 Symmetry=b1g + MO Center= 6.4D-11, 3.8D-11, -2.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.638609 29 C py 294 1.638609 30 C py + 572 -1.638609 55 C py 586 -1.638609 56 C py + 308 1.475771 31 C py 322 1.475771 32 C py + 544 -1.475771 53 C py 558 -1.475771 54 C py + 44 1.371926 7 C py 58 1.371926 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.215514D+00 Symmetry=b2u + MO Center= 1.5D-09, 4.1D-10, 2.8D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.178297 29 C py 294 1.178297 30 C py + 572 1.178297 55 C py 586 1.178297 56 C py + 72 1.104621 9 C py 86 1.104621 10 C py + 780 1.104621 75 C py 794 1.104621 76 C py + 395 1.086302 39 C px 409 -1.086302 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.217219D+00 Symmetry=ag + MO Center= 1.7D-07, -2.6D-09, -3.2D-12, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.474932 7 C s 56 1.474932 8 C s + 806 1.474932 77 C s 820 1.474932 78 C s + 117 1.395935 14 C px 131 1.395935 15 C px + 733 -1.395935 70 C px 747 -1.395935 71 C px + 72 -1.052766 9 C py 86 1.052766 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.220967D+00 Symmetry=b3u + MO Center= -3.6D-08, 2.4D-10, 4.1D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.991593 14 C s 130 1.991593 15 C s + 732 -1.991593 70 C s 746 -1.991593 71 C s + 306 -1.723519 31 C s 320 -1.723519 32 C s + 542 1.723519 53 C s 556 1.723519 54 C s + 280 1.506314 29 C py 294 -1.506314 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.226595D+00 Symmetry=b3u + MO Center= -1.3D-07, 1.7D-09, -1.1D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.049003 7 C s 56 2.049003 8 C s + 806 -2.049003 77 C s 820 -2.049003 78 C s + 117 1.618738 14 C px 131 1.618738 15 C px + 733 1.618738 70 C px 747 1.618738 71 C px + 71 1.367221 9 C px 85 1.367221 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.233434D+00 Symmetry=ag + MO Center= -4.4D-09, 1.9D-09, -1.3D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.937675 7 C s 56 1.937675 8 C s + 806 1.937675 77 C s 820 1.937675 78 C s + 116 -1.894058 14 C s 130 -1.894058 15 C s + 732 -1.894058 70 C s 746 -1.894058 71 C s + 71 1.640782 9 C px 85 1.640782 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.240576D+00 Symmetry=b1g + MO Center= -7.9D-10, -2.1D-09, -1.7D-11, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.023944 35 C px 353 -2.023944 36 C px + 511 2.023944 49 C px 525 -2.023944 50 C px + 307 1.711001 31 C px 321 -1.711001 32 C px + 543 1.711001 53 C px 557 -1.711001 54 C px + 232 -1.096931 24 C s 246 1.096931 25 C s + + Vector 500 Occ=0.000000D+00 E= 1.250436D+00 Symmetry=b3u + MO Center= -4.8D-09, 1.8D-10, 1.1D-12, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.028607 24 C px 247 2.028607 25 C px + 617 2.028607 60 C px 631 2.028607 61 C px + 117 1.662287 14 C px 131 1.662287 15 C px + 733 1.662287 70 C px 747 1.662287 71 C px + 279 1.547987 29 C px 293 1.547987 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.268240D+00 Symmetry=b2u + MO Center= 1.8D-08, -2.0D-09, -5.4D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.671152 31 C px 321 -1.671152 32 C px + 543 -1.671152 53 C px 557 1.671152 54 C px + 338 1.419416 35 C s 352 -1.419416 36 C s + 510 1.419416 49 C s 524 -1.419416 50 C s + 340 1.380020 35 C py 354 1.380020 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.278186D+00 Symmetry=b3u + MO Center= 1.3D-07, -2.7D-09, 1.1D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.519461 9 C px 85 1.519461 10 C px + 779 1.519461 75 C px 793 1.519461 76 C px + 43 -1.253453 7 C px 57 -1.253453 8 C px + 807 -1.253453 77 C px 821 -1.253453 78 C px + 306 -1.205709 31 C s 320 -1.205709 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.282145D+00 Symmetry=ag + MO Center= -1.5D-07, 3.6D-10, -2.9D-12, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.837007 31 C s 320 -1.837007 32 C s + 542 -1.837007 53 C s 556 -1.837007 54 C s + 71 1.683515 9 C px 85 1.683515 10 C px + 779 -1.683515 75 C px 793 -1.683515 76 C px + 280 1.627828 29 C py 294 -1.627828 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.288286D+00 Symmetry=b1g + MO Center= -6.8D-08, 2.4D-09, 6.8D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622134 42 C px 439 -2.622134 43 C px + 396 -2.425526 39 C py 410 -2.425526 40 C py + 456 2.425526 45 C py 470 2.425526 46 C py + 308 -2.281066 31 C py 322 -2.281066 32 C py + 544 2.281066 53 C py 558 2.281066 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.293105D+00 Symmetry=b2g + MO Center= 1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253925 39 C d -1 413 -0.253925 40 C d -1 + 459 -0.253925 45 C d -1 473 0.253925 46 C d -1 + 431 -0.186733 42 C d 1 445 -0.186733 43 C d 1 + 373 0.134190 37 N d 1 387 0.134190 38 N d 1 + 489 0.134190 47 N d 1 503 0.134190 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294699D+00 Symmetry=b3u + MO Center= -1.4D-07, -2.1D-09, 8.1D-10, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.173347 7 C s 56 1.173347 8 C s + 806 -1.173347 77 C s 820 -1.173347 78 C s + 307 -1.038471 31 C px 321 -1.038471 32 C px + 543 -1.038471 53 C px 557 -1.038471 54 C px + 279 1.017417 29 C px 293 1.017417 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295658D+00 Symmetry=ag + MO Center= 1.3D-07, 3.2D-10, -4.1D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.529181 31 C s 320 -1.529181 32 C s + 542 -1.529181 53 C s 556 -1.529181 54 C s + 279 1.502057 29 C px 293 1.502057 30 C px + 571 -1.502057 55 C px 585 -1.502057 56 C px + 42 1.320822 7 C s 56 1.320822 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.301206D+00 Symmetry=b2u + MO Center= 1.0D-08, -1.7D-10, 4.9D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.826500 31 C py 322 2.826500 32 C py + 544 2.826500 53 C py 558 2.826500 54 C py + 44 1.743349 7 C py 58 1.743349 8 C py + 340 -1.737281 35 C py 354 -1.737281 36 C py + 512 -1.737281 49 C py 526 -1.737281 50 C py + + Vector 509 Occ=0.000000D+00 E= 1.302329D+00 Symmetry=b1g + MO Center= 3.6D-09, 1.9D-09, 4.2D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.468654 28 N py 600 -1.468654 57 N py + 234 1.191645 24 C py 248 1.191645 25 C py + 618 -1.191645 60 C py 632 -1.191645 61 C py + 306 1.067328 31 C s 320 -1.067328 32 C s + 542 -1.067328 53 C s 556 1.067328 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303882D+00 Symmetry=b2u + MO Center= 2.1D-09, 1.2D-09, 1.1D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.298924 31 C py 322 2.298924 32 C py + 544 2.298924 53 C py 558 2.298924 54 C py + 278 1.458494 29 C s 292 -1.458494 30 C s + 570 1.458494 55 C s 584 -1.458494 56 C s + 306 -1.440326 31 C s 320 1.440326 32 C s + + Vector 511 Occ=0.000000D+00 E= 1.306239D+00 Symmetry=b1g + MO Center= 1.9D-08, 3.7D-09, 1.4D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.843504 31 C py 322 2.843504 32 C py + 544 -2.843504 53 C py 558 -2.843504 54 C py + 44 1.598275 7 C py 58 1.598275 8 C py + 808 -1.598275 77 C py 822 -1.598275 78 C py + 117 -1.410676 14 C px 131 1.410676 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.312627D+00 Symmetry=b1u + MO Center= -1.0D-07, -1.8D-10, -2.4D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183648 37 N d 1 387 -0.183648 38 N d 1 + 489 0.183648 47 N d 1 503 0.183648 48 N d 1 + 343 0.176516 35 C d -1 357 -0.176516 36 C d -1 + 515 0.176516 49 C d -1 529 -0.176516 50 C d -1 + 399 -0.155893 39 C d -1 413 0.155893 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.315199D+00 Symmetry=ag + MO Center= 1.6D-07, 8.6D-10, -2.6D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.568659 29 C px 293 1.568659 30 C px + 571 -1.568659 55 C px 585 -1.568659 56 C px + 306 -1.194994 31 C s 320 -1.194994 32 C s + 542 -1.194994 53 C s 556 -1.194994 54 C s + 233 1.062597 24 C px 247 1.062597 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.320941D+00 Symmetry=b3u + MO Center= -1.3D-07, 6.3D-10, -7.7D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280704 31 C px 321 1.280704 32 C px + 543 1.280704 53 C px 557 1.280704 54 C px + 279 -1.223616 29 C px 293 -1.223616 30 C px + 571 -1.223616 55 C px 585 -1.223616 56 C px + 232 -1.203818 24 C s 246 -1.203818 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.322730D+00 Symmetry=b2u + MO Center= 4.3D-07, -9.4D-10, 6.2D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.752774 7 C py 58 1.752774 8 C py + 808 1.752774 77 C py 822 1.752774 78 C py + 117 -1.155380 14 C px 131 1.155380 15 C px + 733 1.155380 70 C px 747 -1.155380 71 C px + 72 1.125289 9 C py 86 1.125289 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.323844D+00 Symmetry=b1g + MO Center= -4.3D-07, -2.7D-09, -1.7D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.507028 7 C py 58 1.507028 8 C py + 808 -1.507028 77 C py 822 -1.507028 78 C py + 116 1.024745 14 C s 130 -1.024745 15 C s + 732 -1.024745 70 C s 746 1.024745 71 C s + 72 0.993680 9 C py 86 0.993680 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331966D+00 Symmetry=b1u + MO Center= -3.0D-09, -4.6D-13, 8.3D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145137 14 C d 1 137 0.145137 15 C d 1 + 739 -0.145137 70 C d 1 753 -0.145137 71 C d 1 + 47 0.136935 7 C d -1 61 -0.136935 8 C d -1 + 811 0.136935 77 C d -1 825 -0.136935 78 C d -1 + 343 -0.123778 35 C d -1 357 0.123778 36 C d -1 + + Vector 518 Occ=0.000000D+00 E= 1.331966D+00 Symmetry=ag + MO Center= -3.8D-09, -9.1D-10, -7.0D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.499803 31 C px 321 1.499803 32 C px + 543 -1.499803 53 C px 557 -1.499803 54 C px + 339 1.428873 35 C px 353 1.428873 36 C px + 511 -1.428873 49 C px 525 -1.428873 50 C px + 232 -1.112106 24 C s 246 -1.112106 25 C s + + Vector 519 Occ=0.000000D+00 E= 1.332744D+00 Symmetry=b2g + MO Center= -1.8D-09, -1.6D-09, -6.0D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159724 14 C d 1 137 0.159724 15 C d 1 + 739 0.159724 70 C d 1 753 0.159724 71 C d 1 + 47 0.151546 7 C d -1 61 -0.151546 8 C d -1 + 811 -0.151546 77 C d -1 825 0.151546 78 C d -1 + 75 -0.122430 9 C d -1 89 0.122430 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.342955D+00 Symmetry=b1g + MO Center= 9.4D-08, -1.9D-10, 3.8D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.175300 42 C px 439 -4.175300 43 C px + 395 3.760476 39 C px 409 -3.760476 40 C px + 455 3.760477 45 C px 469 -3.760477 46 C px + 396 -3.712966 39 C py 410 -3.712966 40 C py + 456 3.712966 45 C py 470 3.712966 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.345357D+00 Symmetry=b3g + MO Center= -4.5D-13, 1.9D-10, -2.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166563 24 C d 1 253 -0.166563 25 C d 1 + 623 -0.166563 60 C d 1 637 0.166563 61 C d 1 + 123 -0.143353 14 C d 1 137 0.143353 15 C d 1 + 739 0.143353 70 C d 1 753 -0.143353 71 C d 1 + 285 -0.140746 29 C d 1 299 0.140746 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.345358D+00 Symmetry=au + MO Center= -2.6D-13, 8.8D-09, -3.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166667 24 C d 1 253 -0.166667 25 C d 1 + 623 0.166667 60 C d 1 637 -0.166667 61 C d 1 + 123 -0.143366 14 C d 1 137 0.143366 15 C d 1 + 739 -0.143366 70 C d 1 753 0.143366 71 C d 1 + 285 -0.140557 29 C d 1 299 0.140557 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.352412D+00 Symmetry=b1u + MO Center= -4.3D-09, -4.3D-10, -1.8D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136781 29 C d -1 297 -0.136781 30 C d -1 + 575 0.136781 55 C d -1 589 -0.136781 56 C d -1 + 311 -0.123992 31 C d -1 325 0.123992 32 C d -1 + 547 -0.123992 53 C d -1 561 0.123992 54 C d -1 + 47 0.122298 7 C d -1 61 -0.122298 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.352888D+00 Symmetry=b2u + MO Center= -7.9D-08, 1.6D-10, -4.0D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.268441 39 C px 409 -3.268441 40 C px + 455 -3.268441 45 C px 469 3.268441 46 C px + 424 -3.090154 42 C s 438 3.090154 43 C s + 340 -2.431891 35 C py 354 -2.431891 36 C py + 512 -2.431891 49 C py 526 -2.431891 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.356093D+00 Symmetry=b2g + MO Center= -7.3D-09, -4.2D-10, -5.7D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135644 29 C d -1 297 -0.135644 30 C d -1 + 575 -0.135644 55 C d -1 589 0.135644 56 C d -1 + 343 0.125782 35 C d -1 357 -0.125782 36 C d -1 + 515 -0.125782 49 C d -1 529 0.125782 50 C d -1 + 239 0.124581 24 C d 1 253 0.124581 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.359947D+00 Symmetry=b2u + MO Center= -7.4D-09, 6.6D-11, 1.7D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.306882 39 C py 410 3.306882 40 C py + 456 3.306882 45 C py 470 3.306882 46 C py + 424 2.690395 42 C s 438 -2.690395 43 C s + 338 2.097670 35 C s 352 -2.097670 36 C s + 510 2.097670 49 C s 524 -2.097670 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.362567D+00 Symmetry=b2g + MO Center= -7.1D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259889 39 C d 1 415 0.259889 40 C d 1 + 461 0.259889 45 C d 1 475 0.259889 46 C d 1 + 431 -0.254982 42 C d 1 445 -0.254982 43 C d 1 + 343 0.172294 35 C d -1 357 -0.172294 36 C d -1 + 515 -0.172294 49 C d -1 529 0.172294 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.386008D+00 Symmetry=b3u + MO Center= 3.6D-09, 2.8D-10, 1.6D-10, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.252082 11 N px 765 1.252082 74 N px + 178 1.120268 20 N py 192 -1.120268 21 N py + 674 -1.120268 64 N py 688 1.120268 65 N py + 168 -1.039181 18 H s 170 -1.039181 19 H s + 696 1.039181 66 H s 698 1.039181 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.388312D+00 Symmetry=au + MO Center= -4.1D-07, 4.4D-09, -6.1D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170084 20 N d 1 197 0.170084 21 N d 1 + 679 -0.170084 64 N d 1 693 0.170084 65 N d 1 + 123 0.161319 14 C d 1 137 -0.161319 15 C d 1 + 739 0.161319 70 C d 1 753 -0.161319 71 C d 1 + 239 0.132360 24 C d 1 253 -0.132360 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.388319D+00 Symmetry=b3g + MO Center= 4.1D-07, 3.5D-10, -7.8D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170072 20 N d 1 197 0.170072 21 N d 1 + 679 0.170072 64 N d 1 693 -0.170072 65 N d 1 + 123 0.161312 14 C d 1 137 -0.161312 15 C d 1 + 739 -0.161312 70 C d 1 753 0.161312 71 C d 1 + 239 0.132385 24 C d 1 253 -0.132385 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.391169D+00 Symmetry=ag + MO Center= -1.2D-08, 7.9D-10, -8.1D-12, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268045 11 N px 765 -1.268045 74 N px + 178 1.144796 20 N py 192 -1.144796 21 N py + 674 1.144796 64 N py 688 -1.144796 65 N py + 265 -1.088871 28 N px 599 1.088871 57 N px + 168 -1.053900 18 H s 170 -1.053900 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.405244D+00 Symmetry=b1g + MO Center= -2.6D-09, -7.3D-10, 7.7D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.247478 7 C py 58 3.247478 8 C py + 808 -3.247478 77 C py 822 -3.247478 78 C py + 117 -2.803168 14 C px 131 2.803168 15 C px + 733 -2.803168 70 C px 747 2.803168 71 C px + 233 -2.301117 24 C px 247 2.301117 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.407861D+00 Symmetry=b2u + MO Center= -3.8D-10, 5.1D-10, 3.1D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493042 7 C py 58 3.493042 8 C py + 808 3.493042 77 C py 822 3.493042 78 C py + 117 -3.067283 14 C px 131 3.067283 15 C px + 733 3.067283 70 C px 747 -3.067283 71 C px + 233 -2.744089 24 C px 247 2.744089 25 C px + + Vector 534 Occ=0.000000D+00 E= 1.408177D+00 Symmetry=b3u + MO Center= -3.8D-11, 4.7D-11, -1.9D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.994978 35 C s 352 1.994978 36 C s + 510 -1.994978 49 C s 524 -1.994978 50 C s + 367 1.812376 37 N px 381 1.812376 38 N px + 483 1.812376 47 N px 497 1.812376 48 N px + 340 -1.413329 35 C py 354 1.413329 36 C py + + Vector 535 Occ=0.000000D+00 E= 1.414118D+00 Symmetry=b1g + MO Center= 1.8D-09, 8.4D-10, 2.0D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.453430 31 C py 322 3.453430 32 C py + 544 -3.453430 53 C py 558 -3.453430 54 C py + 340 -2.650046 35 C py 354 -2.650046 36 C py + 512 2.650046 49 C py 526 2.650046 50 C py + 266 2.389358 28 N py 600 -2.389358 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.420323D+00 Symmetry=b2u + MO Center= -5.6D-10, -1.5D-10, 2.8D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.193287 35 C py 354 -3.193287 36 C py + 512 -3.193287 49 C py 526 -3.193287 50 C py + 308 3.098851 31 C py 322 3.098851 32 C py + 544 3.098851 53 C py 558 3.098851 54 C py + 266 2.173890 28 N py 600 2.173890 57 N py + + Vector 537 Occ=0.000000D+00 E= 1.420379D+00 Symmetry=b1u + MO Center= -1.4D-08, -2.0D-10, -3.0D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167460 28 N pz 601 0.167460 57 N pz + 309 -0.152387 31 C pz 323 -0.152387 32 C pz + 545 -0.152387 53 C pz 559 -0.152387 54 C pz + 345 0.148455 35 C d 1 359 0.148455 36 C d 1 + 517 -0.148455 49 C d 1 531 -0.148455 50 C d 1 + + Vector 538 Occ=0.000000D+00 E= 1.421755D+00 Symmetry=b2g + MO Center= 1.8D-08, -2.4D-11, -2.2D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154178 28 N pz 601 -0.154178 57 N pz + 345 0.149337 35 C d 1 359 0.149337 36 C d 1 + 517 0.149337 49 C d 1 531 0.149337 50 C d 1 + 313 -0.143442 31 C d 1 327 -0.143442 32 C d 1 + 549 -0.143442 53 C d 1 563 -0.143442 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.430079D+00 Symmetry=b3g + MO Center= 8.9D-09, 3.8D-10, -2.3D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245698 35 C pz 355 -0.245698 36 C pz + 513 0.245698 49 C pz 527 -0.245698 50 C pz + 313 0.244411 31 C d 1 327 -0.244411 32 C d 1 + 549 -0.244411 53 C d 1 563 0.244411 54 C d 1 + 345 -0.229000 35 C d 1 359 0.229000 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.434000D+00 Symmetry=ag + MO Center= 6.5D-09, 4.5D-10, 3.9D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.150623 14 C px 131 -2.150623 15 C px + 733 2.150623 70 C px 747 2.150623 71 C px + 233 -2.114544 24 C px 247 -2.114544 25 C px + 617 2.114544 60 C px 631 2.114544 61 C px + 280 -2.029070 29 C py 294 2.029070 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.435314D+00 Symmetry=au + MO Center= -8.9D-09, 4.6D-10, 1.7D-12, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300568 35 C pz 355 -0.300568 36 C pz + 513 -0.300568 49 C pz 527 0.300568 50 C pz + 313 0.246294 31 C d 1 327 -0.246294 32 C d 1 + 549 0.246294 53 C d 1 563 -0.246294 54 C d 1 + 345 -0.235681 35 C d 1 359 0.235681 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.435440D+00 Symmetry=b3u + MO Center= 1.3D-09, -3.9D-10, 1.6D-10, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357494 24 C px 247 2.357494 25 C px + 617 2.357494 60 C px 631 2.357494 61 C px + 306 -2.014334 31 C s 320 -2.014334 32 C s + 542 2.014334 53 C s 556 2.014334 54 C s + 280 1.710487 29 C py 294 -1.710487 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442825D+00 Symmetry=ag + MO Center= -3.3D-09, -2.8D-10, 4.4D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.197847 35 C s 352 -2.197847 36 C s + 510 -2.197847 49 C s 524 -2.197847 50 C s + 278 2.079196 29 C s 292 2.079196 30 C s + 570 2.079196 55 C s 584 2.079196 56 C s + 307 1.777615 31 C px 321 1.777615 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.461383D+00 Symmetry=b3g + MO Center= 3.7D-11, 1.1D-11, -1.5D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219749 14 C d -1 135 0.219749 15 C d -1 + 737 0.219749 70 C d -1 751 0.219749 71 C d -1 + 151 -0.176424 16 C d 1 165 0.176424 17 C d 1 + 711 0.176424 68 C d 1 725 -0.176424 69 C d 1 + 211 0.163109 22 C d 1 225 -0.163109 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.461401D+00 Symmetry=au + MO Center= 4.7D-11, -1.8D-10, -2.6D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219627 14 C d -1 135 0.219627 15 C d -1 + 737 -0.219627 70 C d -1 751 -0.219627 71 C d -1 + 151 -0.176138 16 C d 1 165 0.176138 17 C d 1 + 711 -0.176138 68 C d 1 725 0.176138 69 C d 1 + 211 0.162790 22 C d 1 225 -0.162790 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.463550D+00 Symmetry=au + MO Center= -7.5D-09, -1.7D-08, -9.3D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306044 42 C d 1 445 -0.306044 43 C d 1 + 401 -0.272413 39 C d 1 415 0.272413 40 C d 1 + 461 -0.272413 45 C d 1 475 0.272413 46 C d 1 + 371 -0.184980 37 N d -1 385 -0.184980 38 N d -1 + 487 0.184980 47 N d -1 501 0.184980 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.464657D+00 Symmetry=b1u + MO Center= 1.9D-08, -2.0D-09, -6.5D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230173 24 C d -1 251 -0.230173 25 C d -1 + 621 0.230173 60 C d -1 635 -0.230173 61 C d -1 + 183 -0.204580 20 N d 1 197 -0.204580 21 N d 1 + 679 0.204580 64 N d 1 693 0.204580 65 N d 1 + 121 -0.160745 14 C d -1 135 0.160745 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.465151D+00 Symmetry=b1g + MO Center= 4.7D-10, -4.2D-10, 2.7D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.767675 7 C px 57 -1.767675 8 C px + 807 1.767675 77 C px 821 -1.767675 78 C px + 71 -1.498746 9 C px 85 1.498746 10 C px + 779 -1.498746 75 C px 793 1.498746 76 C px + 234 -1.491166 24 C py 248 -1.491166 25 C py + + Vector 549 Occ=0.000000D+00 E= 1.465232D+00 Symmetry=b2g + MO Center= -1.9D-08, 1.3D-08, 1.1D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229105 24 C d -1 251 -0.229105 25 C d -1 + 621 -0.229105 60 C d -1 635 0.229105 61 C d -1 + 183 -0.203519 20 N d 1 197 -0.203519 21 N d 1 + 679 -0.203519 64 N d 1 693 -0.203519 65 N d 1 + 121 -0.177189 14 C d -1 135 0.177189 15 C d -1 + + Vector 550 Occ=0.000000D+00 E= 1.465777D+00 Symmetry=b2u + MO Center= 7.2D-10, -4.2D-11, 3.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708154 7 C px 57 -1.708154 8 C px + 807 -1.708154 77 C px 821 1.708154 78 C px + 234 -1.512164 24 C py 248 -1.512164 25 C py + 618 -1.512164 60 C py 632 -1.512164 61 C py + 71 -1.469949 9 C px 85 1.469949 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.468344D+00 Symmetry=b3g + MO Center= -3.8D-07, 1.7D-09, 3.7D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249193 24 C d -1 251 0.249193 25 C d -1 + 621 0.249193 60 C d -1 635 0.249193 61 C d -1 + 209 -0.167022 22 C d -1 223 -0.167022 23 C d -1 + 649 -0.167022 62 C d -1 663 -0.167022 63 C d -1 + 119 0.165573 14 C pz 133 -0.165573 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.468471D+00 Symmetry=au + MO Center= 4.0D-07, 2.2D-09, -6.2D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246097 24 C d -1 251 0.246097 25 C d -1 + 621 -0.246097 60 C d -1 635 -0.246097 61 C d -1 + 209 -0.164754 22 C d -1 223 -0.164754 23 C d -1 + 649 0.164754 62 C d -1 663 0.164754 63 C d -1 + 119 0.163208 14 C pz 133 -0.163208 15 C pz + + Vector 553 Occ=0.000000D+00 E= 1.468530D+00 Symmetry=b3u + MO Center= -3.2D-09, -1.5D-10, 4.8D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.734696 35 C px 353 2.734696 36 C px + 511 2.734696 49 C px 525 2.734696 50 C px + 308 2.461467 31 C py 322 -2.461467 32 C py + 544 -2.461467 53 C py 558 2.461467 54 C py + 278 2.395092 29 C s 292 2.395092 30 C s + + Vector 554 Occ=0.000000D+00 E= 1.470498D+00 Symmetry=b1u + MO Center= 1.6D-07, 6.6D-11, 1.2D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173208 28 N pz 601 0.173208 57 N pz + 309 -0.149532 31 C pz 323 -0.149532 32 C pz + 545 -0.149532 53 C pz 559 -0.149532 54 C pz + 211 0.138514 22 C d 1 225 0.138514 23 C d 1 + 651 -0.138514 62 C d 1 665 -0.138514 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.471338D+00 Symmetry=b2g + MO Center= -1.6D-07, 7.6D-10, 4.6D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186303 28 N pz 601 -0.186303 57 N pz + 309 -0.159463 31 C pz 323 -0.159463 32 C pz + 545 0.159463 53 C pz 559 0.159463 54 C pz + 211 0.145154 22 C d 1 225 0.145154 23 C d 1 + 651 0.145154 62 C d 1 665 0.145154 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477633D+00 Symmetry=b3u + MO Center= 6.3D-10, 5.7D-10, 6.0D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.544007 31 C s 320 2.544007 32 C s + 542 -2.544007 53 C s 556 -2.544007 54 C s + 338 -1.890155 35 C s 352 -1.890155 36 C s + 510 1.890155 49 C s 524 1.890155 50 C s + 394 1.568737 39 C s 408 1.568737 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479792D+00 Symmetry=ag + MO Center= 5.6D-10, 3.2D-10, -6.7D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.714592 31 C s 320 1.714592 32 C s + 542 1.714592 53 C s 556 1.714592 54 C s + 338 -1.682403 35 C s 352 -1.682403 36 C s + 510 -1.682403 49 C s 524 -1.682403 50 C s + 426 1.643731 42 C py 440 -1.643731 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.484210D+00 Symmetry=b1u + MO Center= -4.4D-10, 4.9D-10, 4.8D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211111 11 N pz 767 0.211111 74 N pz + 151 -0.184014 16 C d 1 165 -0.184014 17 C d 1 + 711 0.184014 68 C d 1 725 0.184014 69 C d 1 + 45 -0.178403 7 C pz 59 -0.178403 8 C pz + 809 -0.178403 77 C pz 823 -0.178403 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.484350D+00 Symmetry=b2g + MO Center= -2.1D-10, 8.6D-10, 9.2D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.209933 11 N pz 767 -0.209933 74 N pz + 151 -0.187966 16 C d 1 165 -0.187966 17 C d 1 + 711 -0.187966 68 C d 1 725 -0.187966 69 C d 1 + 45 -0.177321 7 C pz 59 -0.177321 8 C pz + 809 0.177321 77 C pz 823 0.177321 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.490314D+00 Symmetry=b3g + MO Center= -8.7D-10, -1.1D-10, 1.3D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271369 7 C d 1 63 -0.271369 8 C d 1 + 813 -0.271369 77 C d 1 827 0.271369 78 C d 1 + 103 0.236313 11 N d -1 769 0.236313 74 N d -1 + 17 -0.190261 3 C d 1 31 0.190261 4 C d 1 + 845 0.190261 81 C d 1 859 -0.190261 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.490317D+00 Symmetry=au + MO Center= -3.5D-11, -1.6D-10, -4.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271513 7 C d 1 63 -0.271513 8 C d 1 + 813 0.271513 77 C d 1 827 -0.271513 78 C d 1 + 103 0.236356 11 N d -1 769 -0.236356 74 N d -1 + 17 -0.190384 3 C d 1 31 0.190384 4 C d 1 + 845 -0.190384 81 C d 1 859 0.190384 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.499426D+00 Symmetry=b3g + MO Center= -1.1D-08, 1.4D-09, 7.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356910 42 C d -1 443 0.356910 43 C d -1 + 401 -0.256698 39 C d 1 415 0.256698 40 C d 1 + 461 0.256698 45 C d 1 475 -0.256698 46 C d 1 + 371 -0.197777 37 N d -1 385 -0.197777 38 N d -1 + 487 -0.197777 47 N d -1 501 -0.197777 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.499844D+00 Symmetry=b1u + MO Center= 2.1D-09, -1.5D-09, -8.5D-13, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319593 42 C d -1 443 -0.319593 43 C d -1 + 401 -0.252564 39 C d 1 415 -0.252564 40 C d 1 + 461 0.252564 45 C d 1 475 0.252564 46 C d 1 + 343 0.196082 35 C d -1 357 -0.196082 36 C d -1 + 515 0.196082 49 C d -1 529 -0.196082 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.511283D+00 Symmetry=b1u + MO Center= 5.4D-07, -5.1D-10, -2.2D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311517 3 C d -1 29 -0.311517 4 C d -1 + 843 0.311517 81 C d -1 857 -0.311517 82 C d -1 + 105 0.163799 11 N d 1 771 -0.163799 74 N d 1 + 47 0.120436 7 C d -1 61 -0.120436 8 C d -1 + 811 0.120436 77 C d -1 825 -0.120436 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.511331D+00 Symmetry=b2g + MO Center= -5.4D-07, -3.5D-10, -3.0D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311039 3 C d -1 29 -0.311039 4 C d -1 + 843 -0.311039 81 C d -1 857 0.311039 82 C d -1 + 105 0.163484 11 N d 1 771 0.163484 74 N d 1 + 47 0.120300 7 C d -1 61 -0.120300 8 C d -1 + 811 -0.120300 77 C d -1 825 0.120300 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.521126D+00 Symmetry=au + MO Center= -5.7D-08, -6.0D-11, -4.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180513 28 N d -1 603 -0.180513 57 N d -1 + 311 -0.169783 31 C d -1 325 -0.169783 32 C d -1 + 547 0.169783 53 C d -1 561 0.169783 54 C d -1 + 75 0.158381 9 C d -1 89 0.158381 10 C d -1 + 783 -0.158381 75 C d -1 797 -0.158381 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.521221D+00 Symmetry=b3g + MO Center= 5.7D-08, 9.6D-11, -4.0D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178331 28 N d -1 603 0.178331 57 N d -1 + 311 -0.169134 31 C d -1 325 -0.169134 32 C d -1 + 547 -0.169134 53 C d -1 561 -0.169134 54 C d -1 + 75 0.158166 9 C d -1 89 0.158166 10 C d -1 + 783 0.158166 75 C d -1 797 0.158166 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539871D+00 Symmetry=b1g + MO Center= 1.5D-10, -2.6D-10, -2.4D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.862943 18 H s 170 -1.862943 19 H s + 696 -1.862943 66 H s 698 1.862943 67 H s + 178 -1.646969 20 N py 192 -1.646969 21 N py + 674 1.646969 64 N py 688 1.646969 65 N py + 176 1.327393 20 N s 190 -1.327393 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.540405D+00 Symmetry=b2u + MO Center= 2.3D-10, -3.3D-11, 5.5D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961075 18 H s 170 -1.961075 19 H s + 696 1.961075 66 H s 698 -1.961075 67 H s + 178 -1.784173 20 N py 192 -1.784173 21 N py + 674 -1.784173 64 N py 688 -1.784173 65 N py + 176 1.378959 20 N s 190 -1.378959 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.542570D+00 Symmetry=b3u + MO Center= 1.5D-07, 2.1D-09, 1.2D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.801929 29 C s 292 2.801929 30 C s + 570 -2.801929 55 C s 584 -2.801929 56 C s + 232 -1.895272 24 C s 246 -1.895272 25 C s + 616 1.895272 60 C s 630 1.895272 61 C s + 70 1.657255 9 C s 84 1.657255 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.543869D+00 Symmetry=b2g + MO Center= -1.5D-09, -1.8D-10, -9.8D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240311 35 C d -1 357 -0.240311 36 C d -1 + 515 -0.240311 49 C d -1 529 0.240311 50 C d -1 + 271 -0.170208 28 N d 1 605 -0.170208 57 N d 1 + 399 0.166487 39 C d -1 413 -0.166487 40 C d -1 + 459 -0.166487 45 C d -1 473 0.166487 46 C d -1 + + Vector 572 Occ=0.000000D+00 E= 1.543913D+00 Symmetry=ag + MO Center= -1.5D-07, -2.0D-11, -6.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.206419 29 C s 292 2.206419 30 C s + 570 2.206419 55 C s 584 2.206419 56 C s + 70 1.872521 9 C s 84 1.872521 10 C s + 778 1.872521 75 C s 792 1.872521 76 C s + 232 -1.659618 24 C s 246 -1.659618 25 C s + + Vector 573 Occ=0.000000D+00 E= 1.554253D+00 Symmetry=b1g + MO Center= -4.3D-10, -1.1D-09, -9.7D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.924809 39 C px 409 -2.924809 40 C px + 455 2.924809 45 C px 469 -2.924809 46 C px + 278 2.647527 29 C s 292 -2.647527 30 C s + 570 -2.647528 55 C s 584 2.647528 56 C s + 394 1.878908 39 C s 408 -1.878908 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.555094D+00 Symmetry=b1u + MO Center= -1.9D-09, 2.5D-10, -6.1D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277385 28 N d 1 605 -0.277385 57 N d 1 + 311 -0.180836 31 C d -1 325 0.180836 32 C d -1 + 547 -0.180836 53 C d -1 561 0.180836 54 C d -1 + 399 -0.176810 39 C d -1 413 0.176810 40 C d -1 + 459 -0.176810 45 C d -1 473 0.176810 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.571170D+00 Symmetry=b2g + MO Center= 8.8D-10, -1.8D-10, -2.6D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262347 28 N d 1 605 0.262347 57 N d 1 + 371 -0.168404 37 N d -1 385 0.168404 38 N d -1 + 487 0.168404 47 N d -1 501 -0.168404 48 N d -1 + 311 -0.163330 31 C d -1 325 0.163330 32 C d -1 + 547 0.163330 53 C d -1 561 -0.163330 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.572116D+00 Symmetry=au + MO Center= -3.1D-10, 5.0D-10, -3.6D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169960 7 C d -1 61 0.169960 8 C d -1 + 811 -0.169960 77 C d -1 825 -0.169960 78 C d -1 + 75 -0.167325 9 C d -1 89 -0.167325 10 C d -1 + 783 0.167325 75 C d -1 797 0.167325 76 C d -1 + 103 -0.159606 11 N d -1 769 0.159606 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.572132D+00 Symmetry=b3g + MO Center= -3.4D-10, -1.2D-10, -1.2D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169897 7 C d -1 61 0.169897 8 C d -1 + 811 0.169897 77 C d -1 825 0.169897 78 C d -1 + 75 -0.167262 9 C d -1 89 -0.167262 10 C d -1 + 783 -0.167262 75 C d -1 797 -0.167262 76 C d -1 + 103 -0.159558 11 N d -1 769 -0.159558 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584708D+00 Symmetry=b1g + MO Center= -1.2D-10, 1.8D-10, 1.4D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.661537 29 C s 292 4.661537 30 C s + 570 4.661537 55 C s 584 -4.661537 56 C s + 70 4.267538 9 C s 84 -4.267538 10 C s + 778 -4.267538 75 C s 792 4.267538 76 C s + 232 3.370439 24 C s 246 -3.370439 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.586079D+00 Symmetry=b2u + MO Center= -5.4D-09, -3.2D-08, 2.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.286910 14 C s 130 -3.286910 15 C s + 732 3.286910 70 C s 746 -3.286910 71 C s + 70 -2.744303 9 C s 84 2.744303 10 C s + 778 -2.744303 75 C s 792 2.744303 76 C s + 232 -2.635449 24 C s 246 2.635449 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.592005D+00 Symmetry=b1u + MO Center= -4.6D-10, 8.4D-11, -6.2D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286564 39 C d -1 413 -0.286564 40 C d -1 + 459 0.286564 45 C d -1 473 -0.286564 46 C d -1 + 343 0.160813 35 C d -1 357 -0.160813 36 C d -1 + 429 -0.161476 42 C d -1 443 0.161476 43 C d -1 + 515 0.160813 49 C d -1 529 -0.160813 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.595212D+00 Symmetry=b2u + MO Center= 5.5D-09, -3.2D-08, 6.3D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.643747 9 C s 84 -5.643746 10 C s + 778 5.643747 75 C s 792 -5.643746 76 C s + 42 -3.799223 7 C s 56 3.799223 8 C s + 806 -3.799223 77 C s 820 3.799223 78 C s + 278 -3.488339 29 C s 292 3.488339 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.597243D+00 Symmetry=ag + MO Center= -3.3D-08, 5.8D-08, 1.1D-11, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.480949 29 C s 292 -3.480949 30 C s + 570 -3.480949 55 C s 584 -3.480949 56 C s + 70 3.337750 9 C s 84 3.337750 10 C s + 778 3.337750 75 C s 792 3.337750 76 C s + 116 -2.746955 14 C s 130 -2.746955 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.597911D+00 Symmetry=b1g + MO Center= 6.1D-08, -4.5D-09, 2.1D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.462015 9 C s 84 -4.462015 10 C s + 778 -4.462015 75 C s 792 4.462015 76 C s + 42 -3.962783 7 C s 56 3.962783 8 C s + 806 3.962783 77 C s 820 -3.962783 78 C s + 44 2.490906 7 C py 58 2.490906 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600861D+00 Symmetry=b3u + MO Center= 4.3D-08, 1.1D-09, 2.9D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.770093 9 C s 84 3.770093 10 C s + 778 -3.770093 75 C s 792 -3.770093 76 C s + 278 -3.269381 29 C s 292 -3.269381 30 C s + 570 3.269381 55 C s 584 3.269381 56 C s + 116 -3.165852 14 C s 130 -3.165852 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.605392D+00 Symmetry=b2u + MO Center= -6.6D-08, 3.3D-09, -2.9D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.203653 29 C s 292 -4.203653 30 C s + 570 4.203653 55 C s 584 -4.203653 56 C s + 232 -2.484045 24 C s 246 2.484045 25 C s + 616 -2.484045 60 C s 630 2.484045 61 C s + 307 2.315374 31 C px 321 -2.315374 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.617422D+00 Symmetry=b2g + MO Center= 8.1D-08, 8.2D-10, -5.9D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204316 20 N d -1 195 -0.204316 21 N d -1 + 677 -0.204316 64 N d -1 691 0.204316 65 N d -1 + 149 0.162938 16 C d -1 163 -0.162938 17 C d -1 + 709 -0.162938 68 C d -1 723 0.162938 69 C d -1 + 151 -0.159616 16 C d 1 165 -0.159616 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617987D+00 Symmetry=b1u + MO Center= -8.0D-08, 8.2D-10, 1.2D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200660 20 N d -1 195 -0.200660 21 N d -1 + 677 0.200660 64 N d -1 691 -0.200660 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155617 16 C d 1 165 -0.155617 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.624240D+00 Symmetry=au + MO Center= -3.7D-11, -7.5D-10, -3.0D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238576 20 N d -1 195 0.238576 21 N d -1 + 677 -0.238576 64 N d -1 691 -0.238576 65 N d -1 + 211 0.168660 22 C d 1 225 -0.168660 23 C d 1 + 651 0.168660 62 C d 1 665 -0.168660 63 C d 1 + 151 -0.167494 16 C d 1 165 0.167494 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.624241D+00 Symmetry=b3g + MO Center= -1.7D-10, -8.5D-10, -8.7D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238584 20 N d -1 195 0.238584 21 N d -1 + 677 0.238584 64 N d -1 691 0.238584 65 N d -1 + 211 0.168658 22 C d 1 225 -0.168658 23 C d 1 + 651 -0.168658 62 C d 1 665 0.168658 63 C d 1 + 151 -0.167495 16 C d 1 165 0.167495 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625986D+00 Symmetry=b1g + MO Center= -7.8D-09, -2.0D-09, 2.7D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.927735 39 C py 410 3.927735 40 C py + 456 -3.927735 45 C py 470 -3.927735 46 C py + 395 2.917471 39 C px 409 -2.917471 40 C px + 455 2.917471 45 C px 469 -2.917471 46 C px + 307 -2.449588 31 C px 321 2.449588 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.637491D+00 Symmetry=ag + MO Center= -3.0D-08, 1.1D-10, -6.2D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.854163 42 C s 438 5.854163 43 C s + 394 -3.572695 39 C s 408 -3.572695 40 C s + 454 -3.572695 45 C s 468 -3.572695 46 C s + 426 2.380642 42 C py 440 -2.380642 43 C py + 70 -1.944062 9 C s 84 -1.944062 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.637914D+00 Symmetry=b2g + MO Center= -2.0D-10, -4.6D-11, -5.5D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291863 11 N d 1 771 0.291863 74 N d 1 + 15 -0.210229 3 C d -1 29 0.210229 4 C d -1 + 843 0.210229 81 C d -1 857 -0.210229 82 C d -1 + 17 0.196874 3 C d 1 31 0.196874 4 C d 1 + 845 0.196874 81 C d 1 859 0.196874 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.637920D+00 Symmetry=b1u + MO Center= -1.6D-10, -4.3D-11, 6.0D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291655 11 N d 1 771 -0.291655 74 N d 1 + 15 -0.210070 3 C d -1 29 0.210070 4 C d -1 + 843 -0.210070 81 C d -1 857 0.210070 82 C d -1 + 17 0.196686 3 C d 1 31 0.196686 4 C d 1 + 845 -0.196686 81 C d 1 859 -0.196686 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.676524D+00 Symmetry=b3u + MO Center= -1.1D-07, 2.2D-09, 1.8D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575017 9 C s 84 3.575017 10 C s + 778 -3.575017 75 C s 792 -3.575017 76 C s + 117 2.040656 14 C px 131 2.040656 15 C px + 733 2.040656 70 C px 747 2.040656 71 C px + 366 1.942217 37 N s 380 1.942217 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.679142D+00 Symmetry=ag + MO Center= 1.2D-07, 6.8D-09, -8.3D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588946 9 C s 84 3.588946 10 C s + 778 3.588946 75 C s 792 3.588946 76 C s + 117 2.005550 14 C px 131 2.005550 15 C px + 733 -2.005551 70 C px 747 -2.005551 71 C px + 118 -1.742152 14 C py 132 1.742152 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.688388D+00 Symmetry=b1g + MO Center= 4.4D-07, 6.2D-09, 3.2D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045590 9 C s 84 -4.045590 10 C s + 778 -4.045590 75 C s 792 4.045590 76 C s + 117 2.923696 14 C px 131 -2.923696 15 C px + 733 2.923697 70 C px 747 -2.923697 71 C px + 233 -2.138249 24 C px 247 2.138249 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689749D+00 Symmetry=b2u + MO Center= -4.4D-07, -8.4D-09, -1.2D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.580576 9 C s 84 -3.580576 10 C s + 778 3.580576 75 C s 792 -3.580576 76 C s + 117 2.611345 14 C px 131 -2.611345 15 C px + 733 -2.611345 70 C px 747 2.611345 71 C px + 233 -2.499368 24 C px 247 2.499368 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.702059D+00 Symmetry=b3u + MO Center= 2.5D-08, -1.2D-08, 1.6D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.159055 29 C s 292 2.159055 30 C s + 570 -2.159055 55 C s 584 -2.159055 56 C s + 366 -1.748949 37 N s 380 -1.748949 38 N s + 482 1.748949 47 N s 496 1.748949 48 N s + 234 -1.400310 24 C py 248 1.400310 25 C py + + Vector 599 Occ=0.000000D+00 E= 1.729021D+00 Symmetry=ag + MO Center= 1.3D-08, 4.0D-09, -3.8D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.639843 42 C s 438 1.639843 43 C s + 176 1.534492 20 N s 190 1.534492 21 N s + 672 1.534492 64 N s 686 1.534492 65 N s + 366 -1.343746 37 N s 380 -1.343746 38 N s + 482 -1.343746 47 N s 496 -1.343746 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.733784D+00 Symmetry=b2u + MO Center= 9.4D-09, -5.5D-09, -8.8D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.075375 3 C s 24 -5.075375 4 C s + 838 5.075375 81 C s 852 -5.075375 82 C s + 144 4.871193 16 C s 158 -4.871193 17 C s + 704 4.871193 68 C s 718 -4.871193 69 C s + 204 -4.638086 22 C s 218 4.638086 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.737974D+00 Symmetry=b1g + MO Center= 5.7D-10, 3.6D-10, -6.1D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.654848 3 C s 24 -5.654848 4 C s + 838 -5.654848 81 C s 852 5.654848 82 C s + 204 -4.749073 22 C s 218 4.749073 23 C s + 644 4.749073 62 C s 658 -4.749073 63 C s + 144 4.673491 16 C s 158 -4.673491 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.746312D+00 Symmetry=b3u + MO Center= -1.9D-08, 3.0D-09, 2.0D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.684362 22 C s 218 -3.684362 23 C s + 644 3.684362 62 C s 658 3.684362 63 C s + 144 3.627089 16 C s 158 3.627089 17 C s + 704 -3.627089 68 C s 718 -3.627089 69 C s + 117 -2.502149 14 C px 131 -2.502149 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.746565D+00 Symmetry=ag + MO Center= -4.5D-09, 3.8D-10, -6.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 4.066595 16 C s 158 4.066595 17 C s + 704 4.066595 68 C s 718 4.066595 69 C s + 204 -3.938124 22 C s 218 -3.938124 23 C s + 644 -3.938124 62 C s 658 -3.938124 63 C s + 117 -2.496141 14 C px 131 -2.496141 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.766969D+00 Symmetry=b3u + MO Center= -4.9D-09, 1.4D-09, 1.8D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.642675 16 C s 158 3.642675 17 C s + 704 -3.642675 68 C s 718 -3.642675 69 C s + 204 -3.370612 22 C s 218 -3.370612 23 C s + 644 3.370612 62 C s 658 3.370612 63 C s + 176 -2.418310 20 N s 190 -2.418310 21 N s + + Vector 605 Occ=0.000000D+00 E= 1.773428D+00 Symmetry=ag + MO Center= -1.7D-08, 5.4D-10, -1.6D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.432151 22 C s 218 -3.432151 23 C s + 644 -3.432151 62 C s 658 -3.432151 63 C s + 144 3.241576 16 C s 158 3.241576 17 C s + 704 3.241576 68 C s 718 3.241576 69 C s + 424 3.140378 42 C s 438 3.140378 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779272D+00 Symmetry=b2u + MO Center= -2.9D-09, -2.8D-09, -1.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.407318 3 C s 24 -5.407318 4 C s + 838 5.407318 81 C s 852 -5.407318 82 C s + 338 3.945671 35 C s 352 -3.945671 36 C s + 510 3.945671 49 C s 524 -3.945671 50 C s + 339 -2.787125 35 C px 353 2.787125 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.789005D+00 Symmetry=b1g + MO Center= -6.3D-09, 3.3D-10, 4.7D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.924760 3 C s 24 -4.924760 4 C s + 838 -4.924760 81 C s 852 4.924760 82 C s + 339 -3.299136 35 C px 353 3.299136 36 C px + 511 -3.299136 49 C px 525 3.299136 50 C px + 338 3.203194 35 C s 352 -3.203194 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.800953D+00 Symmetry=b3u + MO Center= 1.4D-08, 2.0D-09, -8.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.439124 28 N s 598 -3.439124 57 N s + 278 -2.431050 29 C s 292 -2.431050 30 C s + 570 2.431050 55 C s 584 2.431050 56 C s + 308 -2.326460 31 C py 322 2.326460 32 C py + 544 2.326460 53 C py 558 -2.326460 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.804890D+00 Symmetry=ag + MO Center= -3.7D-10, 4.8D-09, -7.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.983901 28 N s 598 2.983901 57 N s + 278 -2.880491 29 C s 292 -2.880491 30 C s + 570 -2.880491 55 C s 584 -2.880491 56 C s + 308 -2.635497 31 C py 322 2.635497 32 C py + 544 -2.635497 53 C py 558 2.635497 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.809220D+00 Symmetry=b3u + MO Center= 4.1D-09, 2.0D-09, 9.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268868 11 N s 764 -3.268868 74 N s + 44 -2.648079 7 C py 58 2.648079 8 C py + 808 2.648079 77 C py 822 -2.648079 78 C py + 264 2.290372 28 N s 598 -2.290372 57 N s + 176 -2.142536 20 N s 190 -2.142536 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.811209D+00 Symmetry=ag + MO Center= 6.7D-09, 1.7D-09, 8.3D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.731454 11 N s 764 3.731454 74 N s + 264 3.021367 28 N s 598 3.021367 57 N s + 44 -2.607902 7 C py 58 2.607902 8 C py + 808 -2.607902 77 C py 822 2.607902 78 C py + 308 -2.183645 31 C py 322 2.183645 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.817297D+00 Symmetry=ag + MO Center= -1.3D-10, -4.4D-10, -7.8D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.767585 29 C s 292 2.767585 30 C s + 570 2.767585 55 C s 584 2.767585 56 C s + 424 2.380047 42 C s 438 2.380047 43 C s + 306 -2.327880 31 C s 320 -2.327880 32 C s + 542 -2.327880 53 C s 556 -2.327880 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.829277D+00 Symmetry=b1g + MO Center= 8.1D-11, 4.8D-11, -3.4D-11, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.119657 35 C py 354 4.119657 36 C py + 512 -4.119657 49 C py 526 -4.119657 50 C py + 338 3.928410 35 C s 352 -3.928410 36 C s + 510 -3.928410 49 C s 524 3.928410 50 C s + 278 -3.551873 29 C s 292 3.551873 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.832503D+00 Symmetry=b2u + MO Center= -1.8D-09, 5.2D-11, -1.6D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.051688 20 N s 190 -4.051688 21 N s + 672 4.051688 64 N s 686 -4.051688 65 N s + 338 2.740600 35 C s 352 -2.740600 36 C s + 510 2.740600 49 C s 524 -2.740600 50 C s + 340 2.393373 35 C py 354 2.393373 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.834029D+00 Symmetry=b3u + MO Center= -4.9D-09, -2.4D-09, 1.9D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.310399 11 N s 764 -3.310399 74 N s + 144 2.849741 16 C s 158 2.849741 17 C s + 704 -2.849741 68 C s 718 -2.849741 69 C s + 204 -2.788698 22 C s 218 -2.788698 23 C s + 644 2.788698 62 C s 658 2.788698 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.840854D+00 Symmetry=b1g + MO Center= 1.8D-09, -2.5D-11, 4.9D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250241 3 C s 24 -3.250241 4 C s + 838 -3.250241 81 C s 852 3.250241 82 C s + 278 3.103085 29 C s 292 -3.103085 30 C s + 570 -3.103085 55 C s 584 3.103085 56 C s + 340 -3.027048 35 C py 354 -3.027048 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.844400D+00 Symmetry=b2u + MO Center= -4.0D-09, 8.7D-10, 6.8D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.938172 35 C py 354 -3.938172 36 C py + 512 -3.938172 49 C py 526 -3.938172 50 C py + 278 3.597523 29 C s 292 -3.597523 30 C s + 570 3.597523 55 C s 584 -3.597523 56 C s + 308 3.197768 31 C py 322 3.197768 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.845334D+00 Symmetry=ag + MO Center= -5.8D-10, 6.7D-10, -4.2D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.740120 28 N s 598 3.740120 57 N s + 98 -3.091183 11 N s 764 -3.091183 74 N s + 204 2.855293 22 C s 218 2.855293 23 C s + 644 2.855293 62 C s 658 2.855293 63 C s + 144 -2.808192 16 C s 158 -2.808192 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847890D+00 Symmetry=b3u + MO Center= -3.6D-10, 1.6D-10, -5.2D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539891 28 N s 598 -2.539891 57 N s + 232 -2.157493 24 C s 246 -2.157493 25 C s + 306 -2.154308 31 C s 320 -2.154308 32 C s + 542 2.154308 53 C s 556 2.154308 54 C s + 616 2.157493 60 C s 630 2.157493 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.851621D+00 Symmetry=ag + MO Center= 7.9D-11, 9.6D-11, 2.0D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.984350 42 C s 438 1.984350 43 C s + 394 -1.377754 39 C s 408 -1.377754 40 C s + 454 -1.377754 45 C s 468 -1.377754 46 C s + 264 1.342334 28 N s 598 1.342334 57 N s + 98 -1.265715 11 N s 764 -1.265715 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.859664D+00 Symmetry=b3u + MO Center= -3.9D-09, -6.2D-11, 2.2D-11, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.530199 28 N s 598 -1.530199 57 N s + 308 -0.955626 31 C py 322 0.955626 32 C py + 544 0.955626 53 C py 558 -0.955626 54 C py + 117 -0.743781 14 C px 131 -0.743781 15 C px + 733 -0.743781 70 C px 747 -0.743781 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.862184D+00 Symmetry=au + MO Center= -2.1D-10, -1.3D-10, -2.2D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494379 35 C pz 355 -0.494379 36 C pz + 513 -0.494379 49 C pz 527 0.494379 50 C pz + 309 -0.337135 31 C pz 323 0.337135 32 C pz + 545 0.337135 53 C pz 559 -0.337135 54 C pz + 373 -0.290632 37 N d 1 387 0.290632 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.868131D+00 Symmetry=b2u + MO Center= 1.7D-09, 5.5D-10, 2.0D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.616074 35 C s 352 -3.616074 36 C s + 510 3.616074 49 C s 524 -3.616074 50 C s + 144 3.393881 16 C s 158 -3.393881 17 C s + 704 3.393881 68 C s 718 -3.393881 69 C s + 204 -3.244352 22 C s 218 3.244352 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.875688D+00 Symmetry=b3g + MO Center= 7.6D-11, 4.5D-11, -3.6D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586612 35 C pz 355 -0.586612 36 C pz + 513 0.586612 49 C pz 527 -0.586612 50 C pz + 309 -0.415076 31 C pz 323 0.415076 32 C pz + 545 -0.415076 53 C pz 559 0.415076 54 C pz + 373 -0.242634 37 N d 1 387 0.242634 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.881324D+00 Symmetry=b1g + MO Center= 3.5D-09, -2.2D-09, 2.1D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.352726 3 C s 24 -3.352726 4 C s + 204 3.360597 22 C s 218 -3.360597 23 C s + 644 -3.360597 62 C s 658 3.360597 63 C s + 838 -3.352726 81 C s 852 3.352726 82 C s + 395 3.222051 39 C px 409 -3.222051 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.893622D+00 Symmetry=b2u + MO Center= 5.1D-09, -3.5D-10, 1.4D-12, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.714425 42 C s 438 -3.714425 43 C s + 306 -3.150007 31 C s 320 3.150007 32 C s + 542 -3.150007 53 C s 556 3.150007 54 C s + 396 3.117816 39 C py 410 3.117816 40 C py + 456 3.117816 45 C py 470 3.117816 46 C py + + Vector 627 Occ=0.000000D+00 E= 1.893684D+00 Symmetry=ag + MO Center= 1.3D-10, 3.7D-11, -1.4D-13, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.376854 16 C s 158 1.376854 17 C s + 704 1.376854 68 C s 718 1.376854 69 C s + 204 -1.325090 22 C s 218 -1.325090 23 C s + 644 -1.325090 62 C s 658 -1.325090 63 C s + 264 1.193265 28 N s 598 1.193265 57 N s + + Vector 628 Occ=0.000000D+00 E= 1.894360D+00 Symmetry=b3u + MO Center= 3.9D-09, -4.2D-10, 1.3D-10, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.999273 29 C s 292 2.999273 30 C s + 570 -2.999273 55 C s 584 -2.999273 56 C s + 204 -2.517041 22 C s 218 -2.517041 23 C s + 644 2.517041 62 C s 658 2.517041 63 C s + 366 -2.108418 37 N s 380 -2.108418 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.909362D+00 Symmetry=ag + MO Center= -3.8D-07, -3.1D-09, 1.6D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.091844 29 C s 292 2.091844 30 C s + 570 2.091844 55 C s 584 2.091844 56 C s + 70 1.550226 9 C s 84 1.550226 10 C s + 778 1.550226 75 C s 792 1.550226 76 C s + 264 1.253345 28 N s 598 1.253345 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.911227D+00 Symmetry=b3u + MO Center= 3.8D-07, -1.4D-08, -6.1D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.798142 28 N s 598 -1.798142 57 N s + 70 1.589786 9 C s 84 1.589786 10 C s + 778 -1.589787 75 C s 792 -1.589787 76 C s + 278 1.345606 29 C s 292 1.345606 30 C s + 570 -1.345606 55 C s 584 -1.345606 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.919888D+00 Symmetry=b1g + MO Center= 4.3D-10, 1.4D-08, -1.1D-11, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.070880 39 C py 410 4.070880 40 C py + 456 -4.070880 45 C py 470 -4.070880 46 C py + 366 3.083876 37 N s 380 -3.083876 38 N s + 482 -3.083876 47 N s 496 3.083876 48 N s + 278 2.558443 29 C s 292 -2.558443 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.921730D+00 Symmetry=au + MO Center= -1.9D-10, -2.5D-10, -8.4D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441352 39 C pz 411 -0.441352 40 C pz + 457 -0.441352 45 C pz 471 0.441352 46 C pz + 431 -0.362347 42 C d 1 445 0.362347 43 C d 1 + 341 0.327600 35 C pz 355 -0.327600 36 C pz + 513 -0.327600 49 C pz 527 0.327600 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.926959D+00 Symmetry=b3u + MO Center= -2.4D-09, 3.1D-11, -6.8D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.158851 11 N s 764 -2.158851 74 N s + 176 1.496834 20 N s 190 1.496834 21 N s + 672 -1.496834 64 N s 686 -1.496834 65 N s + 233 1.037883 24 C px 247 1.037883 25 C px + 617 1.037883 60 C px 631 1.037883 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.927183D+00 Symmetry=ag + MO Center= -1.8D-10, 2.6D-10, 3.4D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.020660 11 N s 764 2.020660 74 N s + 176 1.414315 20 N s 190 1.414315 21 N s + 672 1.414315 64 N s 686 1.414315 65 N s + 116 -0.961347 14 C s 130 -0.961347 15 C s + 732 -0.961347 70 C s 746 -0.961347 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.928991D+00 Symmetry=b2u + MO Center= 4.8D-08, -8.5D-10, -1.7D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.423136 42 C s 438 -2.423136 43 C s + 396 1.818767 39 C py 410 1.818767 40 C py + 456 1.818767 45 C py 470 1.818767 46 C py + 10 1.724591 3 C s 24 -1.724591 4 C s + 366 -1.721875 37 N s 380 1.721875 38 N s + + Vector 636 Occ=0.000000D+00 E= 1.930298D+00 Symmetry=b1u + MO Center= -8.9D-09, 2.3D-10, -3.5D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313063 31 C pz 323 0.313063 32 C pz + 545 0.313063 53 C pz 559 0.313063 54 C pz + 281 -0.270327 29 C pz 295 -0.270327 30 C pz + 573 -0.270327 55 C pz 587 -0.270327 56 C pz + 235 0.245879 24 C pz 249 0.245879 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933896D+00 Symmetry=b2g + MO Center= 9.9D-09, 4.6D-10, -4.1D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308088 31 C pz 323 0.308088 32 C pz + 545 -0.308088 53 C pz 559 -0.308088 54 C pz + 281 -0.272430 29 C pz 295 -0.272430 30 C pz + 573 0.272430 55 C pz 587 0.272430 56 C pz + 235 0.254214 24 C pz 249 0.254214 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.935246D+00 Symmetry=b1g + MO Center= -4.4D-08, -9.5D-10, 4.4D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.423949 39 C py 410 4.423949 40 C py + 456 -4.423949 45 C py 470 -4.423949 46 C py + 425 -2.746012 42 C px 439 2.746012 43 C px + 338 -2.132672 35 C s 352 2.132672 36 C s + 510 2.132672 49 C s 524 -2.132672 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939737D+00 Symmetry=b2u + MO Center= -9.5D-10, -2.0D-09, 1.4D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.733278 42 C s 438 -4.733278 43 C s + 366 -3.287095 37 N s 380 3.287095 38 N s + 482 -3.287095 47 N s 496 3.287095 48 N s + 339 3.230199 35 C px 353 -3.230199 36 C px + 511 -3.230199 49 C px 525 3.230199 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.951008D+00 Symmetry=b1g + MO Center= -1.2D-07, 6.3D-09, -2.9D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 4.918926 35 C px 353 -4.918927 36 C px + 511 4.918926 49 C px 525 -4.918926 50 C px + 338 -3.608759 35 C s 352 3.608759 36 C s + 510 3.608759 49 C s 524 -3.608759 50 C s + 366 -3.462463 37 N s 380 3.462463 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.952659D+00 Symmetry=b2u + MO Center= 1.1D-07, 1.6D-09, -1.8D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.407269 20 N py 192 -1.407269 21 N py + 674 -1.407269 64 N py 688 -1.407269 65 N py + 278 -1.362584 29 C s 292 1.362584 30 C s + 570 -1.362584 55 C s 584 1.362584 56 C s + 10 1.347398 3 C s 24 -1.347398 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.953604D+00 Symmetry=b1g + MO Center= -1.9D-10, -3.5D-10, 5.9D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.885380 35 C px 353 -1.885380 36 C px + 511 1.885380 49 C px 525 -1.885380 50 C px + 366 -1.481074 37 N s 380 1.481074 38 N s + 482 1.481074 47 N s 496 -1.481074 48 N s + 10 1.187383 3 C s 24 -1.187383 4 C s + + Vector 643 Occ=0.000000D+00 E= 1.963395D+00 Symmetry=ag + MO Center= 6.8D-08, 2.2D-09, 7.8D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.343701 28 N s 598 2.343701 57 N s + 308 -1.867411 31 C py 322 1.867411 32 C py + 366 1.869921 37 N s 380 1.869921 38 N s + 482 1.869921 47 N s 496 1.869921 48 N s + 544 -1.867411 53 C py 558 1.867411 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.967536D+00 Symmetry=b3u + MO Center= -1.1D-07, -4.3D-09, -2.3D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.799166 11 N s 764 -1.799166 74 N s + 264 -1.679284 28 N s 598 1.679284 57 N s + 366 -1.632820 37 N s 380 -1.632820 38 N s + 482 1.632820 47 N s 496 1.632820 48 N s + 117 1.536060 14 C px 131 1.536060 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.971023D+00 Symmetry=b1u + MO Center= 2.7D-08, 7.5D-10, -1.8D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277459 7 C pz 59 0.277459 8 C pz + 809 0.277459 77 C pz 823 0.277459 78 C pz + 73 -0.272075 9 C pz 87 -0.272075 10 C pz + 781 -0.272075 75 C pz 795 -0.272075 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.973507D+00 Symmetry=b3g + MO Center= 1.3D-09, -2.9D-10, 8.8D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.558639 39 C pz 411 -0.558639 40 C pz + 457 0.558639 45 C pz 471 -0.558639 46 C pz + 427 -0.431731 42 C pz 441 0.431731 43 C pz + 429 -0.396915 42 C d -1 443 -0.396915 43 C d -1 + 369 -0.223705 37 N pz 383 0.223705 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.974160D+00 Symmetry=b2g + MO Center= -2.8D-08, 7.8D-10, -8.8D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278450 7 C pz 59 0.278450 8 C pz + 809 -0.278450 77 C pz 823 -0.278450 78 C pz + 73 -0.267140 9 C pz 87 -0.267140 10 C pz + 781 0.267140 75 C pz 795 0.267140 76 C pz + 119 0.247899 14 C pz 133 0.247899 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977969D+00 Symmetry=ag + MO Center= -1.2D-07, -3.5D-10, -3.0D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.527666 28 N s 598 2.527666 57 N s + 98 1.824513 11 N s 764 1.824513 74 N s + 233 -1.677220 24 C px 247 -1.677220 25 C px + 617 1.677220 60 C px 631 1.677220 61 C px + 306 -1.473261 31 C s 320 -1.473261 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.982938D+00 Symmetry=b2u + MO Center= -5.1D-08, -1.3D-09, -3.1D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.317138 42 C s 438 -8.317138 43 C s + 394 -6.675756 39 C s 408 6.675756 40 C s + 454 -6.675756 45 C s 468 6.675756 46 C s + 395 -5.343258 39 C px 409 5.343258 40 C px + 455 5.343258 45 C px 469 -5.343258 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.984459D+00 Symmetry=b3u + MO Center= 1.5D-07, -4.3D-10, -3.4D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.253318 28 N s 598 -3.253318 57 N s + 308 -1.875863 31 C py 322 1.875863 32 C py + 544 1.875863 53 C py 558 -1.875863 54 C py + 98 1.609179 11 N s 764 -1.609180 74 N s + 233 -1.466329 24 C px 247 -1.466329 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.984540D+00 Symmetry=au + MO Center= -4.6D-10, -1.0D-09, 3.9D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308470 14 C pz 133 -0.308470 15 C pz + 735 -0.308470 70 C pz 749 0.308470 71 C pz + 77 0.279663 9 C d 1 91 -0.279663 10 C d 1 + 785 0.279663 75 C d 1 799 -0.279663 76 C d 1 + 73 -0.239543 9 C pz 87 0.239543 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b3g + MO Center= 5.2D-10, -7.6D-10, 3.9D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.385977 39 C pz 411 -0.385977 40 C pz + 457 0.385977 45 C pz 471 -0.385977 46 C pz + 427 -0.300352 42 C pz 441 0.300352 43 C pz + 429 -0.279604 42 C d -1 443 -0.279604 43 C d -1 + 119 0.264227 14 C pz 133 -0.264227 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.988952D+00 Symmetry=b1g + MO Center= 3.8D-07, 1.7D-10, 1.9D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.421932 3 C s 24 -1.421932 4 C s + 838 -1.421932 81 C s 852 1.421932 82 C s + 338 -1.278470 35 C s 352 1.278470 36 C s + 510 1.278470 49 C s 524 -1.278470 50 C s + 366 1.173361 37 N s 380 -1.173361 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.989649D+00 Symmetry=b2u + MO Center= -3.2D-07, -5.9D-10, -7.6D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.188224 42 C s 438 7.188224 43 C s + 394 6.949799 39 C s 408 -6.949799 40 C s + 454 6.949799 45 C s 468 -6.949799 46 C s + 426 -4.617443 42 C py 440 -4.617443 43 C py + 395 4.117081 39 C px 409 -4.117081 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.007391D+00 Symmetry=b2u + MO Center= 9.8D-08, 6.3D-09, -4.8D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -2.307382 39 C s 408 2.307382 40 C s + 454 -2.307382 45 C s 468 2.307382 46 C s + 278 2.195609 29 C s 292 -2.195609 30 C s + 570 2.195609 55 C s 584 -2.195609 56 C s + 424 2.133326 42 C s 438 -2.133326 43 C s + + Vector 656 Occ=0.000000D+00 E= 2.010936D+00 Symmetry=b1g + MO Center= -9.7D-08, 4.2D-09, 5.7D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.110134 29 C s 292 -2.110134 30 C s + 570 -2.110134 55 C s 584 2.110134 56 C s + 308 1.768182 31 C py 322 1.768182 32 C py + 544 -1.768182 53 C py 558 -1.768182 54 C py + 10 -1.755460 3 C s 24 1.755460 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.033202D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.2D-09, -2.9D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258775 42 C d -1 443 -0.258775 43 C d -1 + 235 -0.230827 24 C pz 249 -0.230827 25 C pz + 619 -0.230827 60 C pz 633 -0.230827 61 C pz + 285 0.227087 29 C d 1 299 0.227087 30 C d 1 + 577 -0.227087 55 C d 1 591 -0.227087 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.035388D+00 Symmetry=ag + MO Center= 7.4D-11, 1.8D-10, 4.0D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.348462 37 N s 380 1.348462 38 N s + 482 1.348462 47 N s 496 1.348462 48 N s + 264 1.292179 28 N s 598 1.292179 57 N s + 308 -1.160136 31 C py 322 1.160136 32 C py + 544 -1.160136 53 C py 558 1.160136 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.038882D+00 Symmetry=b3u + MO Center= 4.7D-08, -2.5D-09, 2.9D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.728793 11 N s 764 -1.728793 74 N s + 71 1.392479 9 C px 85 1.392479 10 C px + 779 1.392479 75 C px 793 1.392479 76 C px + 117 1.343802 14 C px 131 1.343802 15 C px + 733 1.343802 70 C px 747 1.343802 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.040387D+00 Symmetry=ag + MO Center= -5.0D-08, -2.8D-09, -7.4D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.458607 11 N s 764 1.458607 74 N s + 117 1.367904 14 C px 131 1.367904 15 C px + 733 -1.367904 70 C px 747 -1.367904 71 C px + 71 1.266175 9 C px 85 1.266175 10 C px + 779 -1.266175 75 C px 793 -1.266175 76 C px + + Vector 661 Occ=0.000000D+00 E= 2.040600D+00 Symmetry=b2g + MO Center= 1.8D-08, 1.7D-09, -2.0D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233556 11 N d 1 771 0.233556 74 N d 1 + 181 0.224269 20 N d -1 195 -0.224269 21 N d -1 + 677 -0.224269 64 N d -1 691 0.224269 65 N d -1 + 235 0.220578 24 C pz 249 0.220578 25 C pz + 285 -0.219664 29 C d 1 299 -0.219664 30 C d 1 + + Vector 662 Occ=0.000000D+00 E= 2.056790D+00 Symmetry=b3u + MO Center= 4.8D-08, 5.4D-10, 4.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600113 11 N s 764 -1.600113 74 N s + 264 -1.432076 28 N s 598 1.432076 57 N s + 42 -1.075385 7 C s 56 -1.075385 8 C s + 806 1.075385 77 C s 820 1.075385 78 C s + 177 -0.797912 20 N px 191 -0.797912 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.058623D+00 Symmetry=b3g + MO Center= -4.8D-11, -1.1D-09, -9.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263084 29 C d 1 299 0.263084 30 C d 1 + 577 0.263084 55 C d 1 591 -0.263084 56 C d 1 + 235 0.256801 24 C pz 249 -0.256801 25 C pz + 619 0.256801 60 C pz 633 -0.256801 61 C pz + 209 -0.216751 22 C d -1 223 -0.216751 23 C d -1 + + Vector 664 Occ=0.000000D+00 E= 2.058748D+00 Symmetry=ag + MO Center= -2.0D-08, 1.5D-09, -2.1D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.474198 28 N s 598 1.474198 57 N s + 98 -1.189899 11 N s 764 -1.189899 74 N s + 306 -0.884635 31 C s 320 -0.884635 32 C s + 542 -0.884635 53 C s 556 -0.884635 54 C s + 232 -0.771847 24 C s 246 -0.771847 25 C s + + Vector 665 Occ=0.000000D+00 E= 2.059032D+00 Symmetry=au + MO Center= -4.2D-10, -1.4D-09, -1.6D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264700 29 C d 1 299 0.264700 30 C d 1 + 577 -0.264700 55 C d 1 591 0.264700 56 C d 1 + 235 0.258774 24 C pz 249 -0.258774 25 C pz + 619 -0.258774 60 C pz 633 0.258774 61 C pz + 209 -0.217741 22 C d -1 223 -0.217741 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.059451D+00 Symmetry=b1u + MO Center= 1.1D-09, 5.0D-10, 2.4D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376650 42 C d -1 443 -0.376650 43 C d -1 + 427 0.249973 42 C pz 441 0.249973 43 C pz + 271 -0.215077 28 N d 1 605 0.215077 57 N d 1 + 267 0.212129 28 N pz 601 0.212129 57 N pz + 283 0.205033 29 C d -1 297 -0.205033 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.061184D+00 Symmetry=b2u + MO Center= -7.4D-08, -1.5D-08, -3.7D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.737999 42 C s 438 -4.737999 43 C s + 395 -3.305299 39 C px 409 3.305299 40 C px + 455 3.305299 45 C px 469 -3.305299 46 C px + 394 -3.177046 39 C s 408 3.177046 40 C s + 454 -3.177046 45 C s 468 3.177046 46 C s + + Vector 668 Occ=0.000000D+00 E= 2.061768D+00 Symmetry=b3u + MO Center= -5.3D-09, 5.0D-10, -7.5D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.085883 20 N s 190 1.085883 21 N s + 233 1.082507 24 C px 247 1.082507 25 C px + 617 1.082507 60 C px 631 1.082507 61 C px + 672 -1.085883 64 N s 686 -1.085883 65 N s + 204 0.975119 22 C s 218 0.975119 23 C s + + Vector 669 Occ=0.000000D+00 E= 2.065451D+00 Symmetry=b1g + MO Center= 1.3D-07, -1.6D-09, 4.0D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.112125 35 C px 353 -3.112125 36 C px + 511 3.112125 49 C px 525 -3.112125 50 C px + 307 2.683052 31 C px 321 -2.683052 32 C px + 543 2.683052 53 C px 557 -2.683052 54 C px + 338 -2.633153 35 C s 352 2.633153 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.073037D+00 Symmetry=ag + MO Center= -1.2D-08, 1.2D-08, -2.3D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.368260 11 N s 764 1.368260 74 N s + 204 1.136617 22 C s 218 1.136617 23 C s + 644 1.136617 62 C s 658 1.136617 63 C s + 42 -1.060834 7 C s 56 -1.060834 8 C s + 806 -1.060834 77 C s 820 -1.060834 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.082131D+00 Symmetry=b2u + MO Center= -7.3D-08, 2.7D-10, -8.3D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.099675 42 C s 438 5.099675 43 C s + 394 4.758381 39 C s 408 -4.758381 40 C s + 454 4.758381 45 C s 468 -4.758381 46 C s + 426 -3.605854 42 C py 440 -3.605854 43 C py + 395 3.381395 39 C px 409 -3.381395 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.091923D+00 Symmetry=ag + MO Center= 6.0D-10, 3.4D-09, -3.4D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.448302 16 C s 158 1.448302 17 C s + 704 1.448302 68 C s 718 1.448302 69 C s + 118 1.086681 14 C py 132 -1.086681 15 C py + 734 1.086681 70 C py 748 -1.086681 71 C py + 278 1.045844 29 C s 292 1.045844 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.092291D+00 Symmetry=b3u + MO Center= -1.2D-08, 1.6D-09, -1.1D-11, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.443585 16 C s 158 1.443585 17 C s + 704 -1.443585 68 C s 718 -1.443585 69 C s + 118 1.140582 14 C py 132 -1.140582 15 C py + 734 -1.140582 70 C py 748 1.140582 71 C py + 117 -1.034669 14 C px 131 -1.034669 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.098180D+00 Symmetry=b3u + MO Center= 3.6D-08, 8.2D-09, -2.8D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.724229 20 N s 190 0.724229 21 N s + 672 -0.724229 64 N s 686 -0.724229 65 N s + 204 0.659502 22 C s 218 0.659502 23 C s + 644 -0.659502 62 C s 658 -0.659502 63 C s + 338 -0.626898 35 C s 352 -0.626898 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.100775D+00 Symmetry=b1g + MO Center= 8.6D-09, -7.0D-09, 3.8D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.879459 31 C s 320 2.879459 32 C s + 542 2.879459 53 C s 556 -2.879459 54 C s + 278 2.633673 29 C s 292 -2.633673 30 C s + 570 -2.633673 55 C s 584 2.633673 56 C s + 339 -2.570787 35 C px 353 2.570787 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.101552D+00 Symmetry=ag + MO Center= -2.8D-08, 1.1D-10, -1.4D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.268209 35 C s 352 1.268209 36 C s + 510 1.268209 49 C s 524 1.268209 50 C s + 98 0.853612 11 N s 764 0.853612 74 N s + 278 0.793841 29 C s 292 0.793841 30 C s + 570 0.793841 55 C s 584 0.793841 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104880D+00 Symmetry=b2u + MO Center= 7.3D-09, -1.8D-09, 4.2D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.597005 31 C s 320 2.597005 32 C s + 542 -2.597005 53 C s 556 2.597005 54 C s + 278 2.570762 29 C s 292 -2.570762 30 C s + 570 2.570762 55 C s 584 -2.570762 56 C s + 424 2.383867 42 C s 438 -2.383867 43 C s + + Vector 678 Occ=0.000000D+00 E= 2.106647D+00 Symmetry=b2g + MO Center= 6.1D-08, 4.2D-09, -4.8D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220351 11 N d 1 771 0.220351 74 N d 1 + 77 0.219141 9 C d 1 91 0.219141 10 C d 1 + 183 -0.218210 20 N d 1 197 -0.218210 21 N d 1 + 679 -0.218210 64 N d 1 693 -0.218210 65 N d 1 + 785 0.219141 75 C d 1 799 0.219141 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.108368D+00 Symmetry=b1u + MO Center= -6.5D-08, 4.3D-09, 7.1D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225851 20 N d 1 197 -0.225851 21 N d 1 + 679 0.225851 64 N d 1 693 0.225851 65 N d 1 + 105 0.214118 11 N d 1 771 -0.214118 74 N d 1 + 149 -0.209787 16 C d -1 163 0.209787 17 C d -1 + 709 -0.209786 68 C d -1 723 0.209786 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.111164D+00 Symmetry=b3u + MO Center= 2.5D-09, -1.5D-09, -8.6D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.532929 11 N s 764 -1.532929 74 N s + 264 1.313025 28 N s 598 -1.313025 57 N s + 279 -0.950875 29 C px 293 -0.950875 30 C px + 571 -0.950875 55 C px 585 -0.950875 56 C px + 117 0.883369 14 C px 131 0.883369 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.123115D+00 Symmetry=b3g + MO Center= 3.6D-12, -4.5D-09, 7.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315697 11 N d -1 769 0.315697 74 N d -1 + 17 0.265294 3 C d 1 31 -0.265294 4 C d 1 + 845 -0.265294 81 C d 1 859 0.265294 82 C d 1 + 75 -0.244041 9 C d -1 89 -0.244041 10 C d -1 + 783 -0.244041 75 C d -1 797 -0.244041 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.123350D+00 Symmetry=au + MO Center= -1.1D-11, -4.4D-09, 3.4D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315876 11 N d -1 769 -0.315876 74 N d -1 + 17 0.265152 3 C d 1 31 -0.265152 4 C d 1 + 845 0.265152 81 C d 1 859 -0.265152 82 C d 1 + 75 -0.243716 9 C d -1 89 -0.243716 10 C d -1 + 783 0.243716 75 C d -1 797 0.243716 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.126606D+00 Symmetry=ag + MO Center= -8.6D-09, 1.1D-09, -9.2D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.203899 28 N s 598 1.203899 57 N s + 98 1.168637 11 N s 764 1.168637 74 N s + 424 -1.072271 42 C s 438 -1.072271 43 C s + 117 0.963448 14 C px 131 0.963448 15 C px + 733 -0.963448 70 C px 747 -0.963448 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.143231D+00 Symmetry=b2g + MO Center= -1.5D-10, 2.7D-10, -2.0D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290831 31 C d 1 327 0.290831 32 C d 1 + 549 0.290831 53 C d 1 563 0.290831 54 C d 1 + 371 -0.271262 37 N d -1 385 0.271262 38 N d -1 + 487 0.271262 47 N d -1 501 -0.271262 48 N d -1 + 283 -0.235258 29 C d -1 297 0.235258 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.160661D+00 Symmetry=b1g + MO Center= -1.2D-08, 8.2D-09, 4.4D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.447564 39 C py 410 1.447564 40 C py + 456 -1.447564 45 C py 470 -1.447564 46 C py + 340 -1.039134 35 C py 354 -1.039134 36 C py + 512 1.039134 49 C py 526 1.039134 50 C py + 425 -0.950820 42 C px 439 0.950820 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.167471D+00 Symmetry=b3u + MO Center= 8.4D-09, -1.1D-08, -8.6D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721330 37 N s 380 1.721330 38 N s + 482 -1.721330 47 N s 496 -1.721330 48 N s + 264 1.235251 28 N s 598 -1.235251 57 N s + 338 -1.180125 35 C s 352 -1.180125 36 C s + 510 1.180125 49 C s 524 1.180125 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.174364D+00 Symmetry=b2u + MO Center= -6.1D-08, 1.8D-09, -6.5D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.415655 42 C s 438 -1.415655 43 C s + 395 -1.035860 39 C px 409 1.035860 40 C px + 455 1.035860 45 C px 469 -1.035860 46 C px + 366 -0.862734 37 N s 380 0.862734 38 N s + 482 -0.862734 47 N s 496 0.862734 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.177884D+00 Symmetry=b1g + MO Center= 6.8D-08, 3.9D-09, -5.8D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199658 37 N s 380 -1.199658 38 N s + 482 -1.199658 47 N s 496 1.199658 48 N s + 278 1.090613 29 C s 292 -1.090613 30 C s + 570 -1.090613 55 C s 584 1.090613 56 C s + 306 -1.053860 31 C s 320 1.053860 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.185550D+00 Symmetry=b2u + MO Center= 2.7D-07, -1.2D-09, 8.9D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.472488 31 C s 320 1.472488 32 C s + 542 -1.472488 53 C s 556 1.472488 54 C s + 278 1.362428 29 C s 292 -1.362428 30 C s + 570 1.362428 55 C s 584 -1.362428 56 C s + 339 -1.310780 35 C px 353 1.310780 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.186518D+00 Symmetry=b1g + MO Center= -2.7D-07, 6.8D-09, -9.5D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 0.820659 35 C px 353 -0.820659 36 C px + 511 0.820659 49 C px 525 -0.820659 50 C px + 306 0.816497 31 C s 320 -0.816497 32 C s + 542 -0.816497 53 C s 556 0.816497 54 C s + 10 0.796596 3 C s 24 -0.796597 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.187723D+00 Symmetry=b3u + MO Center= -9.6D-08, -9.7D-09, 2.0D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033339 24 C px 247 1.033339 25 C px + 617 1.033339 60 C px 631 1.033339 61 C px + 176 0.833982 20 N s 190 0.833982 21 N s + 672 -0.833982 64 N s 686 -0.833982 65 N s + 178 -0.635044 20 N py 192 0.635044 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.191295D+00 Symmetry=ag + MO Center= 9.3D-08, -2.1D-09, -1.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956714 24 C px 247 0.956714 25 C px + 617 -0.956714 60 C px 631 -0.956714 61 C px + 176 0.928461 20 N s 190 0.928461 21 N s + 672 0.928461 64 N s 686 0.928461 65 N s + 178 -0.702155 20 N py 192 0.702155 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192869D+00 Symmetry=b3g + MO Center= -2.5D-08, 8.7D-11, -1.2D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262715 28 N d -1 603 0.262715 57 N d -1 + 283 -0.234733 29 C d -1 297 -0.234733 30 C d -1 + 575 -0.234733 55 C d -1 589 -0.234733 56 C d -1 + 345 -0.185437 35 C d 1 359 0.185437 36 C d 1 + 429 -0.184680 42 C d -1 443 -0.184680 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.196576D+00 Symmetry=au + MO Center= 2.5D-08, -4.5D-10, -2.3D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285744 28 N d -1 603 -0.285744 57 N d -1 + 343 0.238725 35 C d -1 357 0.238725 36 C d -1 + 515 -0.238725 49 C d -1 529 -0.238725 50 C d -1 + 283 -0.219330 29 C d -1 297 -0.219330 30 C d -1 + 575 0.219330 55 C d -1 589 0.219330 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.197732D+00 Symmetry=b1u + MO Center= 1.4D-09, -6.6D-10, 1.5D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335778 31 C d 1 327 0.335778 32 C d 1 + 549 -0.335778 53 C d 1 563 -0.335778 54 C d 1 + 429 0.224407 42 C d -1 443 -0.224407 43 C d -1 + 373 -0.174697 37 N d 1 387 -0.174697 38 N d 1 + 489 0.174697 47 N d 1 503 0.174697 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.225586D+00 Symmetry=b1g + MO Center= 4.6D-11, 1.6D-09, -9.6D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.359646 20 N py 192 1.359646 21 N py + 233 -1.354441 24 C px 247 1.354441 25 C px + 617 -1.354441 60 C px 631 1.354441 61 C px + 674 -1.359646 64 N py 688 -1.359646 65 N py + 176 -0.984000 20 N s 190 0.984000 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.225599D+00 Symmetry=b2u + MO Center= -4.8D-10, 1.4D-09, 1.6D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.369433 24 C px 247 1.369433 25 C px + 617 1.369433 60 C px 631 -1.369433 61 C px + 178 1.351637 20 N py 192 1.351637 21 N py + 674 1.351637 64 N py 688 1.351637 65 N py + 176 -0.971088 20 N s 190 0.971088 21 N s + + Vector 698 Occ=0.000000D+00 E= 2.234997D+00 Symmetry=b3u + MO Center= 1.5D-07, -2.1D-09, 1.4D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.804166 14 C px 131 0.804166 15 C px + 733 0.804166 70 C px 747 0.804166 71 C px + 339 -0.689121 35 C px 353 -0.689121 36 C px + 511 -0.689121 49 C px 525 -0.689121 50 C px + 232 0.649182 24 C s 246 0.649182 25 C s + + Vector 699 Occ=0.000000D+00 E= 2.237876D+00 Symmetry=ag + MO Center= -1.6D-07, -9.6D-10, 4.9D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.165498 42 C s 438 2.165498 43 C s + 306 -0.997396 31 C s 320 -0.997396 32 C s + 542 -0.997396 53 C s 556 -0.997396 54 C s + 264 -0.958995 28 N s 598 -0.958995 57 N s + 307 -0.946246 31 C px 321 -0.946246 32 C px + + Vector 700 Occ=0.000000D+00 E= 2.265511D+00 Symmetry=b2g + MO Center= -6.3D-09, -6.1D-09, 1.2D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267292 14 C d -1 135 -0.267292 15 C d -1 + 737 -0.267292 70 C d -1 751 0.267292 71 C d -1 + 49 0.247999 7 C d 1 63 0.247999 8 C d 1 + 813 0.247999 77 C d 1 827 0.247999 78 C d 1 + 237 0.232682 24 C d -1 251 -0.232682 25 C d -1 + + Vector 701 Occ=0.000000D+00 E= 2.267362D+00 Symmetry=au + MO Center= 7.6D-10, 6.1D-09, 5.5D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284446 35 C d -1 357 0.284446 36 C d -1 + 515 -0.284446 49 C d -1 529 -0.284446 50 C d -1 + 237 0.226380 24 C d -1 251 0.226380 25 C d -1 + 621 -0.226380 60 C d -1 635 -0.226380 61 C d -1 + 121 0.210830 14 C d -1 135 0.210830 15 C d -1 + + Vector 702 Occ=0.000000D+00 E= 2.269731D+00 Symmetry=b2u + MO Center= 1.4D-09, -6.3D-12, 9.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.598831 29 C s 292 -2.598831 30 C s + 570 2.598831 55 C s 584 -2.598831 56 C s + 306 -2.231384 31 C s 320 2.231384 32 C s + 542 -2.231384 53 C s 556 2.231384 54 C s + 340 -1.288942 35 C py 354 -1.288942 36 C py + + Vector 703 Occ=0.000000D+00 E= 2.274365D+00 Symmetry=b1g + MO Center= 7.7D-10, 8.8D-09, -2.4D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.236477 29 C s 292 -2.236477 30 C s + 570 -2.236477 55 C s 584 2.236477 56 C s + 306 -1.878740 31 C s 320 1.878740 32 C s + 542 1.878740 53 C s 556 -1.878740 54 C s + 44 1.094460 7 C py 58 1.094460 8 C py + + Vector 704 Occ=0.000000D+00 E= 2.274649D+00 Symmetry=b1u + MO Center= 5.7D-09, -2.5D-09, 6.7D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280559 7 C d 1 63 0.280559 8 C d 1 + 813 -0.280559 77 C d 1 827 -0.280559 78 C d 1 + 121 0.256103 14 C d -1 135 -0.256103 15 C d -1 + 737 0.256103 70 C d -1 751 -0.256103 71 C d -1 + 237 0.193412 24 C d -1 251 -0.193412 25 C d -1 + + Vector 705 Occ=0.000000D+00 E= 2.278390D+00 Symmetry=b3g + MO Center= -6.8D-10, 2.6D-09, -1.5D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247556 14 C d -1 135 0.247556 15 C d -1 + 237 0.248370 24 C d -1 251 0.248370 25 C d -1 + 621 0.248370 60 C d -1 635 0.248370 61 C d -1 + 737 0.247556 70 C d -1 751 0.247556 71 C d -1 + 343 0.236971 35 C d -1 357 0.236971 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.284227D+00 Symmetry=b3u + MO Center= -4.8D-09, -8.9D-09, -3.5D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.703484 31 C s 320 1.703484 32 C s + 542 -1.703484 53 C s 556 -1.703484 54 C s + 339 0.892115 35 C px 353 0.892115 36 C px + 511 0.892115 49 C px 525 0.892115 50 C px + 278 -0.822416 29 C s 292 -0.822416 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.302648D+00 Symmetry=b3g + MO Center= -5.1D-09, -1.1D-10, 1.3D-13, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389190 39 C d -1 413 0.389190 40 C d -1 + 459 0.389190 45 C d -1 473 0.389190 46 C d -1 + 343 0.294757 35 C d -1 357 0.294757 36 C d -1 + 515 0.294757 49 C d -1 529 0.294757 50 C d -1 + 269 0.153261 28 N d -1 603 0.153261 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.305284D+00 Symmetry=ag + MO Center= 1.1D-08, 4.1D-11, 2.4D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.778184 42 C s 438 1.778184 43 C s + 70 1.387965 9 C s 84 1.387965 10 C s + 778 1.387965 75 C s 792 1.387965 76 C s + 306 -1.137597 31 C s 320 -1.137597 32 C s + 542 -1.137597 53 C s 556 -1.137597 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.306574D+00 Symmetry=b3u + MO Center= 7.4D-08, -3.8D-09, 1.2D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.122426 9 C s 84 2.122426 10 C s + 778 -2.122426 75 C s 792 -2.122426 76 C s + 233 1.623091 24 C px 247 1.623091 25 C px + 617 1.623091 60 C px 631 1.623091 61 C px + 278 -1.581500 29 C s 292 -1.581500 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.312476D+00 Symmetry=au + MO Center= 2.3D-09, -4.9D-10, -8.3D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233926 20 N d 1 197 -0.233926 21 N d 1 + 679 0.233926 64 N d 1 693 -0.233926 65 N d 1 + 121 -0.205477 14 C d -1 135 -0.205477 15 C d -1 + 737 0.205477 70 C d -1 751 0.205477 71 C d -1 + 211 0.190104 22 C d 1 225 -0.190104 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.313557D+00 Symmetry=ag + MO Center= -8.0D-08, -9.2D-10, -1.4D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.505481 29 C s 292 2.505481 30 C s + 570 2.505481 55 C s 584 2.505481 56 C s + 70 -2.269165 9 C s 84 -2.269165 10 C s + 778 -2.269165 75 C s 792 -2.269165 76 C s + 306 -1.778356 31 C s 320 -1.778356 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.318174D+00 Symmetry=b2g + MO Center= 1.1D-07, 1.6D-09, -1.3D-10, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323403 42 C d 1 445 0.323403 43 C d 1 + 49 0.259320 7 C d 1 63 0.259320 8 C d 1 + 813 0.259320 77 C d 1 827 0.259320 78 C d 1 + 313 0.222654 31 C d 1 327 0.222654 32 C d 1 + 549 0.222654 53 C d 1 563 0.222654 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324987D+00 Symmetry=b3u + MO Center= 9.7D-08, 5.9D-09, 5.3D-11, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.375017 29 C s 292 2.375017 30 C s + 570 -2.375017 55 C s 584 -2.375017 56 C s + 70 -1.932176 9 C s 84 -1.932176 10 C s + 778 1.932176 75 C s 792 1.932176 76 C s + 117 -1.408639 14 C px 131 -1.408639 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.333321D+00 Symmetry=b3g + MO Center= 5.6D-09, -2.5D-10, -1.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259956 20 N d 1 197 -0.259956 21 N d 1 + 679 -0.259956 64 N d 1 693 0.259956 65 N d 1 + 399 -0.247195 39 C d -1 413 -0.247195 40 C d -1 + 459 -0.247195 45 C d -1 473 -0.247195 46 C d -1 + 151 0.240587 16 C d 1 165 -0.240587 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.335863D+00 Symmetry=b1u + MO Center= -7.0D-08, -1.9D-10, -7.8D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350170 7 C d 1 63 0.350170 8 C d 1 + 813 -0.350170 77 C d 1 827 -0.350170 78 C d 1 + 105 0.247113 11 N d 1 771 -0.247113 74 N d 1 + 237 -0.215965 24 C d -1 251 0.215965 25 C d -1 + 621 -0.215965 60 C d -1 635 0.215965 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.336613D+00 Symmetry=ag + MO Center= -9.5D-08, 5.4D-09, -1.6D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.463727 29 C s 292 1.463727 30 C s + 570 1.463727 55 C s 584 1.463727 56 C s + 308 1.178859 31 C py 322 -1.178859 32 C py + 544 1.178859 53 C py 558 -1.178859 54 C py + 264 -1.126462 28 N s 598 -1.126462 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.340054D+00 Symmetry=b2g + MO Center= 7.9D-09, 1.6D-09, -3.8D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.228874 16 C d 1 165 0.228874 17 C d 1 + 711 0.228874 68 C d 1 725 0.228874 69 C d 1 + 271 0.219440 28 N d 1 605 0.219440 57 N d 1 + 49 -0.200272 7 C d 1 63 -0.200272 8 C d 1 + 813 -0.200272 77 C d 1 827 -0.200272 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.342142D+00 Symmetry=b1u + MO Center= -9.9D-08, 1.2D-09, -5.8D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314548 22 C d 1 225 0.314548 23 C d 1 + 651 -0.314548 62 C d 1 665 -0.314548 63 C d 1 + 151 0.307269 16 C d 1 165 0.307269 17 C d 1 + 711 -0.307269 68 C d 1 725 -0.307269 69 C d 1 + 183 0.282757 20 N d 1 197 0.282757 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.343491D+00 Symmetry=b2g + MO Center= 8.0D-08, 4.1D-10, -1.5D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.264888 22 C d 1 225 0.264888 23 C d 1 + 651 0.264888 62 C d 1 665 0.264888 63 C d 1 + 105 0.226883 11 N d 1 771 0.226883 74 N d 1 + 151 0.218993 16 C d 1 165 0.218993 17 C d 1 + 711 0.218993 68 C d 1 725 0.218993 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.345017D+00 Symmetry=b2u + MO Center= -2.0D-10, -2.6D-09, 7.5D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.331998 29 C s 292 2.331998 30 C s + 570 -2.331998 55 C s 584 2.331998 56 C s + 70 2.307470 9 C s 84 -2.307470 10 C s + 778 2.307470 75 C s 792 -2.307470 76 C s + 117 1.320240 14 C px 131 -1.320240 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.345176D+00 Symmetry=b1g + MO Center= -1.4D-08, -5.7D-09, 4.0D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.645582 29 C s 292 -2.645582 30 C s + 570 -2.645582 55 C s 584 2.645582 56 C s + 70 -2.389815 9 C s 84 2.389815 10 C s + 778 2.389815 75 C s 792 -2.389815 76 C s + 233 -1.377861 24 C px 247 1.377861 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.356150D+00 Symmetry=b2u + MO Center= 1.7D-08, -4.1D-09, -2.3D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.341375 9 C s 84 -3.341375 10 C s + 778 3.341375 75 C s 792 -3.341375 76 C s + 44 2.248965 7 C py 58 2.248965 8 C py + 808 2.248965 77 C py 822 2.248965 78 C py + 72 1.338223 9 C py 86 1.338223 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357674D+00 Symmetry=b1g + MO Center= 2.6D-09, 2.8D-09, -3.4D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.360825 9 C s 84 -3.360825 10 C s + 778 -3.360825 75 C s 792 3.360825 76 C s + 44 2.224570 7 C py 58 2.224570 8 C py + 808 -2.224570 77 C py 822 -2.224570 78 C py + 339 1.394897 35 C px 353 -1.394897 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.358415D+00 Symmetry=au + MO Center= -2.2D-09, -3.2D-09, 3.5D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249380 16 C d 1 165 -0.249380 17 C d 1 + 711 0.249380 68 C d 1 725 -0.249380 69 C d 1 + 103 -0.215040 11 N d -1 769 0.215040 74 N d -1 + 211 0.189670 22 C d 1 225 -0.189670 23 C d 1 + 651 0.189670 62 C d 1 665 -0.189670 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.369570D+00 Symmetry=ag + MO Center= -8.5D-08, -5.1D-09, 5.3D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.680762 9 C s 84 1.680762 10 C s + 778 1.680762 75 C s 792 1.680762 76 C s + 278 1.665014 29 C s 292 1.665014 30 C s + 570 1.665014 55 C s 584 1.665014 56 C s + 71 1.172707 9 C px 85 1.172707 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.369810D+00 Symmetry=b3u + MO Center= 7.9D-08, -1.5D-09, 3.7D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.674402 9 C s 84 1.674402 10 C s + 278 1.674101 29 C s 292 1.674101 30 C s + 570 -1.674101 55 C s 584 -1.674101 56 C s + 778 -1.674402 75 C s 792 -1.674402 76 C s + 71 1.170703 9 C px 85 1.170703 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.377148D+00 Symmetry=b3g + MO Center= -4.2D-09, -8.2D-11, -6.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403740 3 C d -1 29 0.403740 4 C d -1 + 843 0.403740 81 C d -1 857 0.403740 82 C d -1 + 103 0.338255 11 N d -1 769 0.338255 74 N d -1 + 47 0.209787 7 C d -1 61 0.209787 8 C d -1 + 811 0.209787 77 C d -1 825 0.209787 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.380926D+00 Symmetry=au + MO Center= 4.4D-09, 3.2D-09, -2.8D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384371 3 C d -1 29 0.384371 4 C d -1 + 843 -0.384371 81 C d -1 857 -0.384371 82 C d -1 + 103 0.298169 11 N d -1 769 -0.298169 74 N d -1 + 211 0.228527 22 C d 1 225 -0.228527 23 C d 1 + 651 0.228527 62 C d 1 665 -0.228527 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.384961D+00 Symmetry=b3u + MO Center= 5.9D-09, -1.4D-10, 4.9D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.034416 9 C s 84 2.034416 10 C s + 778 -2.034416 75 C s 792 -2.034416 76 C s + 278 1.450981 29 C s 292 1.450981 30 C s + 570 -1.450981 55 C s 584 -1.450981 56 C s + 44 1.129013 7 C py 58 -1.129013 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.385111D+00 Symmetry=ag + MO Center= 5.7D-09, 2.6D-10, 1.3D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.026823 9 C s 84 2.026823 10 C s + 778 2.026823 75 C s 792 2.026823 76 C s + 278 1.431972 29 C s 292 1.431972 30 C s + 570 1.431972 55 C s 584 1.431972 56 C s + 144 -1.136951 16 C s 158 -1.136951 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.390199D+00 Symmetry=b2g + MO Center= -8.1D-10, 2.8D-10, -3.7D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418893 37 N d 1 387 0.418893 38 N d 1 + 489 0.418893 47 N d 1 503 0.418893 48 N d 1 + 401 0.302868 39 C d 1 415 0.302868 40 C d 1 + 461 0.302868 45 C d 1 475 0.302868 46 C d 1 + 431 0.238802 42 C d 1 445 0.238802 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394529D+00 Symmetry=b2u + MO Center= 2.4D-09, 2.3D-09, -3.8D-12, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.756074 29 C s 292 -3.756075 30 C s + 570 3.756074 55 C s 584 -3.756075 56 C s + 307 2.273857 31 C px 321 -2.273857 32 C px + 543 -2.273857 53 C px 557 2.273857 54 C px + 424 1.961238 42 C s 438 -1.961238 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395795D+00 Symmetry=b3g + MO Center= -2.6D-10, -2.2D-09, 4.3D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224656 22 C d 1 225 -0.224656 23 C d 1 + 651 -0.224656 62 C d 1 665 0.224656 63 C d 1 + 311 -0.218894 31 C d -1 325 -0.218894 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.402957D+00 Symmetry=b1g + MO Center= 6.7D-08, 7.2D-10, -3.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.846953 29 C s 292 -2.846953 30 C s + 570 -2.846953 55 C s 584 2.846953 56 C s + 307 1.769056 31 C px 321 -1.769056 32 C px + 543 1.769056 53 C px 557 -1.769056 54 C px + 338 -1.367914 35 C s 352 1.367914 36 C s + + Vector 735 Occ=0.000000D+00 E= 2.404174D+00 Symmetry=b2u + MO Center= -1.1D-09, 1.5D-09, 1.2D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.293214 9 C s 84 -2.293214 10 C s + 778 2.293214 75 C s 792 -2.293214 76 C s + 44 1.293641 7 C py 58 1.293641 8 C py + 808 1.293641 77 C py 822 1.293641 78 C py + 117 1.251880 14 C px 131 -1.251880 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.406866D+00 Symmetry=b1g + MO Center= -6.7D-08, 3.9D-09, 4.2D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.214305 9 C s 84 -3.214305 10 C s + 778 -3.214305 75 C s 792 3.214305 76 C s + 278 2.546931 29 C s 292 -2.546931 30 C s + 570 -2.546931 55 C s 584 2.546931 56 C s + 10 -1.869643 3 C s 24 1.869643 4 C s + + Vector 737 Occ=0.000000D+00 E= 2.409321D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.9D-09, 1.9D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307347 28 N d 1 605 -0.307347 57 N d 1 + 373 0.260367 37 N d 1 387 0.260367 38 N d 1 + 489 -0.260367 47 N d 1 503 -0.260367 48 N d 1 + 345 0.255360 35 C d 1 359 0.255360 36 C d 1 + 517 -0.255360 49 C d 1 531 -0.255360 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.429067D+00 Symmetry=b2u + MO Center= -5.8D-08, -1.8D-09, 9.9D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.685987 9 C s 84 -3.685987 10 C s + 778 3.685987 75 C s 792 -3.685987 76 C s + 424 -3.017160 42 C s 438 3.017160 43 C s + 10 -2.263925 3 C s 24 2.263925 4 C s + 838 -2.263925 81 C s 852 2.263925 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.437172D+00 Symmetry=ag + MO Center= 3.9D-07, -2.2D-09, 1.0D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.845298 29 C s 292 2.845298 30 C s + 570 2.845299 55 C s 584 2.845299 56 C s + 70 -2.231509 9 C s 84 -2.231509 10 C s + 778 -2.231510 75 C s 792 -2.231510 76 C s + 204 -1.860500 22 C s 218 -1.860500 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.438012D+00 Symmetry=b3u + MO Center= -4.0D-07, -1.4D-10, 3.4D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872738 29 C s 292 2.872738 30 C s + 570 -2.872738 55 C s 584 -2.872738 56 C s + 70 -2.191197 9 C s 84 -2.191197 10 C s + 778 2.191197 75 C s 792 2.191197 76 C s + 204 -1.845673 22 C s 218 -1.845673 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.442196D+00 Symmetry=b1g + MO Center= 5.6D-08, 9.1D-10, -5.1D-12, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.342791 9 C s 84 -3.342791 10 C s + 778 -3.342791 75 C s 792 3.342791 76 C s + 306 -2.025710 31 C s 320 2.025710 32 C s + 542 2.025710 53 C s 556 -2.025710 54 C s + 10 -2.013293 3 C s 24 2.013293 4 C s + + Vector 742 Occ=0.000000D+00 E= 2.446561D+00 Symmetry=b2g + MO Center= 4.2D-09, 6.4D-10, 2.1D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426487 42 C d 1 445 0.426487 43 C d 1 + 401 0.264566 39 C d 1 415 0.264566 40 C d 1 + 461 0.264566 45 C d 1 475 0.264566 46 C d 1 + 271 -0.246832 28 N d 1 605 -0.246832 57 N d 1 + 311 -0.195253 31 C d -1 325 0.195253 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.448615D+00 Symmetry=b1u + MO Center= -1.8D-08, 5.4D-11, -7.2D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406666 39 C d 1 415 0.406666 40 C d 1 + 461 -0.406666 45 C d 1 475 -0.406666 46 C d 1 + 373 0.326754 37 N d 1 387 0.326754 38 N d 1 + 489 -0.326754 47 N d 1 503 -0.326754 48 N d 1 + 429 0.305118 42 C d -1 443 -0.305118 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.468415D+00 Symmetry=au + MO Center= 9.7D-10, 9.9D-10, -9.0D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346474 28 N d -1 603 -0.346474 57 N d -1 + 239 0.218273 24 C d 1 253 -0.218273 25 C d 1 + 623 0.218273 60 C d 1 637 -0.218273 61 C d 1 + 311 0.181865 31 C d -1 325 0.181865 32 C d -1 + 547 -0.181865 53 C d -1 561 -0.181865 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.474782D+00 Symmetry=b2u + MO Center= -1.4D-08, 2.0D-08, 2.6D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.449857 42 C s 438 -5.449857 43 C s + 396 3.478784 39 C py 410 3.478784 40 C py + 456 3.478784 45 C py 470 3.478784 46 C py + 306 -2.572836 31 C s 320 2.572837 32 C s + 542 -2.572837 53 C s 556 2.572837 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476944D+00 Symmetry=b3u + MO Center= 2.4D-09, 2.1D-10, 4.5D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.869891 31 C s 320 1.869891 32 C s + 542 -1.869891 53 C s 556 -1.869891 54 C s + 204 1.287503 22 C s 218 1.287503 23 C s + 644 -1.287503 62 C s 658 -1.287503 63 C s + 338 -1.215434 35 C s 352 -1.215434 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.477333D+00 Symmetry=b3g + MO Center= -4.9D-10, -7.1D-11, 4.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358447 3 C d -1 29 0.358447 4 C d -1 + 843 0.358447 81 C d -1 857 0.358447 82 C d -1 + 123 0.215156 14 C d 1 137 -0.215156 15 C d 1 + 739 -0.215156 70 C d 1 753 0.215156 71 C d 1 + 47 -0.212943 7 C d -1 61 -0.212943 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479810D+00 Symmetry=au + MO Center= -5.0D-11, -4.3D-10, 3.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328205 3 C d -1 29 0.328205 4 C d -1 + 843 -0.328205 81 C d -1 857 -0.328205 82 C d -1 + 47 -0.213436 7 C d -1 61 -0.213436 8 C d -1 + 811 0.213436 77 C d -1 825 0.213436 78 C d -1 + 17 -0.194676 3 C d 1 31 0.194676 4 C d 1 + + Vector 749 Occ=0.000000D+00 E= 2.480066D+00 Symmetry=ag + MO Center= -6.5D-11, -2.0D-08, -3.3D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.598021 31 C s 320 1.598021 32 C s + 542 1.598021 53 C s 556 1.598021 54 C s + 424 1.391998 42 C s 438 1.391998 43 C s + 204 1.133324 22 C s 218 1.133324 23 C s + 366 -1.130081 37 N s 380 -1.130081 38 N s + + Vector 750 Occ=0.000000D+00 E= 2.493888D+00 Symmetry=b1u + MO Center= -5.9D-08, 7.2D-10, -6.8D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298500 14 C d 1 137 0.298500 15 C d 1 + 739 -0.298500 70 C d 1 753 -0.298500 71 C d 1 + 105 0.288638 11 N d 1 771 -0.288638 74 N d 1 + 47 -0.251962 7 C d -1 61 0.251962 8 C d -1 + 811 -0.251962 77 C d -1 825 0.251962 78 C d -1 + + Vector 751 Occ=0.000000D+00 E= 2.495795D+00 Symmetry=b2g + MO Center= 5.7D-08, 3.3D-10, 8.7D-14, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303586 14 C d 1 137 0.303586 15 C d 1 + 739 0.303586 70 C d 1 753 0.303586 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257871 7 C d -1 61 0.257871 8 C d -1 + 811 0.257871 77 C d -1 825 -0.257871 78 C d -1 + + Vector 752 Occ=0.000000D+00 E= 2.498103D+00 Symmetry=b2u + MO Center= 1.4D-09, 7.7D-09, -2.7D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.161678 9 C s 84 -4.161678 10 C s + 278 -4.180111 29 C s 292 4.180111 30 C s + 570 -4.180111 55 C s 584 4.180111 56 C s + 778 4.161678 75 C s 792 -4.161678 76 C s + 424 2.861766 42 C s 438 -2.861766 43 C s + + Vector 753 Occ=0.000000D+00 E= 2.501834D+00 Symmetry=b3g + MO Center= -5.9D-11, -1.1D-10, -3.6D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362628 28 N d -1 603 0.362628 57 N d -1 + 239 0.242684 24 C d 1 253 -0.242684 25 C d 1 + 623 -0.242684 60 C d 1 637 0.242684 61 C d 1 + 313 0.222883 31 C d 1 327 -0.222883 32 C d 1 + 549 -0.222883 53 C d 1 563 0.222883 54 C d 1 + + Vector 754 Occ=0.000000D+00 E= 2.503316D+00 Symmetry=b1g + MO Center= 1.1D-08, -3.2D-10, -3.7D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.022300 29 C s 292 4.022300 30 C s + 570 4.022300 55 C s 584 -4.022300 56 C s + 70 3.969507 9 C s 84 -3.969507 10 C s + 778 -3.969507 75 C s 792 3.969507 76 C s + 204 2.833714 22 C s 218 -2.833714 23 C s + + Vector 755 Occ=0.000000D+00 E= 2.527606D+00 Symmetry=ag + MO Center= 8.9D-07, 1.4D-09, -4.6D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.940507 16 C s 158 -0.940507 17 C s + 704 -0.940507 68 C s 718 -0.940507 69 C s + 10 0.884135 3 C s 24 0.884135 4 C s + 838 0.884135 81 C s 852 0.884135 82 C s + 44 -0.878496 7 C py 58 0.878496 8 C py + + Vector 756 Occ=0.000000D+00 E= 2.528785D+00 Symmetry=b3u + MO Center= -8.8D-07, -6.8D-10, -1.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.042815 16 C s 158 -1.042815 17 C s + 704 1.042815 68 C s 718 1.042815 69 C s + 10 0.971160 3 C s 24 0.971160 4 C s + 838 -0.971160 81 C s 852 -0.971160 82 C s + 44 -0.905845 7 C py 58 0.905845 8 C py + + Vector 757 Occ=0.000000D+00 E= 2.542642D+00 Symmetry=b1u + MO Center= 1.2D-08, -2.7D-10, 1.7D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284399 24 C d 1 253 0.284399 25 C d 1 + 623 -0.284399 60 C d 1 637 -0.284399 61 C d 1 + 345 -0.274176 35 C d 1 359 -0.274176 36 C d 1 + 517 0.274176 49 C d 1 531 0.274176 50 C d 1 + 371 -0.173482 37 N d -1 385 0.173482 38 N d -1 + + Vector 758 Occ=0.000000D+00 E= 2.546900D+00 Symmetry=ag + MO Center= 8.5D-09, -1.4D-09, -1.8D-11, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.727748 29 C s 292 1.727748 30 C s + 570 1.727748 55 C s 584 1.727748 56 C s + 424 -1.479455 42 C s 438 -1.479455 43 C s + 308 1.419633 31 C py 322 -1.419633 32 C py + 544 1.419633 53 C py 558 -1.419633 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.551287D+00 Symmetry=b2g + MO Center= -1.2D-08, -1.0D-10, 2.1D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 -0.284092 35 C d 1 359 -0.284092 36 C d 1 + 517 -0.284092 49 C d 1 531 -0.284092 50 C d 1 + 239 0.270672 24 C d 1 253 0.270672 25 C d 1 + 623 0.270672 60 C d 1 637 0.270672 61 C d 1 + 371 -0.196637 37 N d -1 385 0.196637 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.563498D+00 Symmetry=b1g + MO Center= 1.3D-07, -8.2D-09, -5.7D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.462593 3 C s 24 -1.462593 4 C s + 838 -1.462593 81 C s 852 1.462593 82 C s + 395 -1.393065 39 C px 409 1.393065 40 C px + 455 -1.393065 45 C px 469 1.393065 46 C px + 43 1.282382 7 C px 57 -1.282382 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.567248D+00 Symmetry=b2u + MO Center= -1.4D-07, 3.1D-09, -6.2D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.285909 35 C px 353 -2.285909 36 C px + 511 -2.285909 49 C px 525 2.285909 50 C px + 424 -2.151259 42 C s 438 2.151259 43 C s + 307 1.861786 31 C px 321 -1.861786 32 C px + 543 -1.861786 53 C px 557 1.861786 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.567368D+00 Symmetry=au + MO Center= -6.6D-09, -3.9D-09, 7.6D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.221956 7 C d 1 63 -0.221956 8 C d 1 + 813 0.221956 77 C d 1 827 -0.221956 78 C d 1 + 237 -0.198479 24 C d -1 251 -0.198479 25 C d -1 + 621 0.198479 60 C d -1 635 0.198479 61 C d -1 + 121 0.195594 14 C d -1 135 0.195594 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.571310D+00 Symmetry=b3u + MO Center= -3.6D-09, 5.4D-09, -3.3D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -1.975388 29 C s 292 -1.975388 30 C s + 570 1.975388 55 C s 584 1.975388 56 C s + 264 1.894180 28 N s 598 -1.894180 57 N s + 308 -1.765499 31 C py 322 1.765499 32 C py + 544 1.765499 53 C py 558 -1.765499 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577710D+00 Symmetry=b3g + MO Center= 5.9D-09, -5.2D-10, 7.3D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.254531 7 C d 1 63 -0.254531 8 C d 1 + 813 -0.254531 77 C d 1 827 0.254531 78 C d 1 + 17 0.199843 3 C d 1 31 -0.199843 4 C d 1 + 845 -0.199843 81 C d 1 859 0.199843 82 C d 1 + 103 -0.190308 11 N d -1 769 -0.190308 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.582930D+00 Symmetry=b1g + MO Center= -3.3D-09, 4.9D-09, 2.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 2.787628 37 N s 380 -2.787628 38 N s + 482 -2.787628 47 N s 496 2.787628 48 N s + 396 2.383595 39 C py 410 2.383595 40 C py + 456 -2.383595 45 C py 470 -2.383595 46 C py + 395 2.344065 39 C px 409 -2.344065 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594798D+00 Symmetry=b2u + MO Center= 1.7D-08, 1.4D-09, -8.3D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.181278 42 C s 438 -2.181278 43 C s + 339 -1.823895 35 C px 353 1.823895 36 C px + 395 -1.820613 39 C px 409 1.820613 40 C px + 455 1.820613 45 C px 469 -1.820613 46 C px + 511 1.823895 49 C px 525 -1.823895 50 C px + + Vector 767 Occ=0.000000D+00 E= 2.608995D+00 Symmetry=b1g + MO Center= 6.7D-10, 2.3D-09, -7.1D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.860769 35 C px 353 -2.860769 36 C px + 511 2.860769 49 C px 525 -2.860769 50 C px + 366 -2.515932 37 N s 380 2.515932 38 N s + 482 2.515932 47 N s 496 -2.515932 48 N s + 307 2.318613 31 C px 321 -2.318613 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612911D+00 Symmetry=b2u + MO Center= -3.0D-09, 1.3D-09, 1.5D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 3.718641 39 C s 408 -3.718641 40 C s + 454 3.718641 45 C s 468 -3.718641 46 C s + 424 -3.547744 42 C s 438 3.547744 43 C s + 366 3.403913 37 N s 380 -3.403913 38 N s + 482 3.403913 47 N s 496 -3.403913 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613864D+00 Symmetry=b1u + MO Center= -1.5D-07, 9.4D-11, -4.5D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.284953 14 C d -1 135 -0.284953 15 C d -1 + 737 0.284953 70 C d -1 751 -0.284953 71 C d -1 + 237 -0.279024 24 C d -1 251 0.279024 25 C d -1 + 621 -0.279024 60 C d -1 635 0.279024 61 C d -1 + 183 -0.232790 20 N d 1 197 -0.232790 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613914D+00 Symmetry=b2g + MO Center= 1.5D-07, 7.9D-11, -3.9D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.285227 14 C d -1 135 -0.285227 15 C d -1 + 737 -0.285227 70 C d -1 751 0.285227 71 C d -1 + 237 -0.278447 24 C d -1 251 0.278447 25 C d -1 + 621 0.278447 60 C d -1 635 -0.278447 61 C d -1 + 183 -0.233564 20 N d 1 197 -0.233564 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.624331D+00 Symmetry=au + MO Center= -1.5D-09, -8.1D-11, 1.2D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.244358 7 C d 1 63 -0.244358 8 C d 1 + 813 0.244358 77 C d 1 827 -0.244358 78 C d 1 + 345 -0.231238 35 C d 1 359 0.231238 36 C d 1 + 517 -0.231238 49 C d 1 531 0.231238 50 C d 1 + 399 -0.216918 39 C d -1 413 -0.216918 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.642332D+00 Symmetry=ag + MO Center= -5.6D-09, -2.4D-09, 2.1D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.590689 9 C s 84 2.590689 10 C s + 778 2.590689 75 C s 792 2.590689 76 C s + 98 -2.259240 11 N s 764 -2.259240 74 N s + 176 -1.523546 20 N s 190 -1.523546 21 N s + 672 -1.523546 64 N s 686 -1.523546 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.643457D+00 Symmetry=b3g + MO Center= 2.0D-09, 2.3D-10, 5.6D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265760 7 C d 1 63 -0.265760 8 C d 1 + 813 -0.265760 77 C d 1 827 0.265760 78 C d 1 + 103 -0.236644 11 N d -1 769 -0.236644 74 N d -1 + 121 -0.196971 14 C d -1 135 -0.196971 15 C d -1 + 737 -0.196971 70 C d -1 751 -0.196971 71 C d -1 + + Vector 774 Occ=0.000000D+00 E= 2.643618D+00 Symmetry=b3u + MO Center= 8.3D-11, -2.9D-09, 5.4D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.403458 9 C s 84 2.403458 10 C s + 778 -2.403458 75 C s 792 -2.403458 76 C s + 98 -2.044509 11 N s 764 2.044509 74 N s + 176 -1.556594 20 N s 190 -1.556594 21 N s + 672 1.556594 64 N s 686 1.556594 65 N s + + Vector 775 Occ=0.000000D+00 E= 2.647834D+00 Symmetry=au + MO Center= 7.1D-10, 3.3D-10, 6.3D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395048 42 C d 1 445 -0.395048 43 C d 1 + 401 0.328507 39 C d 1 415 -0.328507 40 C d 1 + 461 0.328507 45 C d 1 475 -0.328507 46 C d 1 + 373 0.220910 37 N d 1 387 -0.220910 38 N d 1 + 489 0.220910 47 N d 1 503 -0.220910 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.663330D+00 Symmetry=au + MO Center= 2.7D-09, -1.5D-09, 2.4D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247677 20 N d 1 197 -0.247677 21 N d 1 + 679 0.247677 64 N d 1 693 -0.247677 65 N d 1 + 121 -0.201946 14 C d -1 135 -0.201946 15 C d -1 + 737 0.201946 70 C d -1 751 0.201946 71 C d -1 + 237 0.195231 24 C d -1 251 0.195231 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674470D+00 Symmetry=b1g + MO Center= 2.2D-09, -4.7D-10, -2.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.455398 3 C s 24 -2.455398 4 C s + 838 -2.455398 81 C s 852 2.455398 82 C s + 70 -2.225320 9 C s 84 2.225320 10 C s + 778 2.225320 75 C s 792 -2.225320 76 C s + 176 1.906800 20 N s 190 -1.906800 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674677D+00 Symmetry=b2u + MO Center= 1.4D-10, -8.6D-10, -4.2D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508405 3 C s 24 -2.508405 4 C s + 838 2.508405 81 C s 852 -2.508405 82 C s + 70 -2.308076 9 C s 84 2.308076 10 C s + 778 -2.308076 75 C s 792 2.308076 76 C s + 424 -1.811608 42 C s 438 1.811608 43 C s + + Vector 779 Occ=0.000000D+00 E= 2.683323D+00 Symmetry=b3u + MO Center= -8.1D-08, -2.7D-08, 4.1D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -2.359296 22 C s 218 -2.359296 23 C s + 644 2.359296 62 C s 658 2.359296 63 C s + 144 2.203481 16 C s 158 2.203481 17 C s + 704 -2.203481 68 C s 718 -2.203481 69 C s + 264 -2.095468 28 N s 598 2.095468 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685833D+00 Symmetry=b3g + MO Center= -2.3D-09, -9.2D-10, 8.6D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.266813 24 C d 1 253 -0.266813 25 C d 1 + 623 -0.266813 60 C d 1 637 0.266813 61 C d 1 + 401 -0.237834 39 C d 1 415 0.237834 40 C d 1 + 461 0.237834 45 C d 1 475 -0.237834 46 C d 1 + 283 -0.204040 29 C d -1 297 -0.204040 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.686970D+00 Symmetry=ag + MO Center= 8.1D-08, -2.0D-09, -1.0D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.517026 28 N s 598 2.517026 57 N s + 204 2.372340 22 C s 218 2.372340 23 C s + 644 2.372340 62 C s 658 2.372340 63 C s + 144 -2.211039 16 C s 158 -2.211039 17 C s + 704 -2.211039 68 C s 718 -2.211039 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.688067D+00 Symmetry=b2u + MO Center= -1.8D-09, -4.5D-10, -8.6D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.349199 42 C s 438 -4.349199 43 C s + 340 -3.479486 35 C py 354 -3.479486 36 C py + 366 -3.470905 37 N s 380 3.470905 38 N s + 482 -3.470905 47 N s 496 3.470905 48 N s + 512 -3.479486 49 C py 526 -3.479486 50 C py + + Vector 783 Occ=0.000000D+00 E= 2.688093D+00 Symmetry=b1g + MO Center= -3.1D-10, 2.4D-08, -1.3D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.295600 29 C s 292 -3.295600 30 C s + 570 -3.295600 55 C s 584 3.295600 56 C s + 340 -2.541207 35 C py 354 -2.541207 36 C py + 512 2.541207 49 C py 526 2.541207 50 C py + 144 2.282498 16 C s 158 -2.282498 17 C s + + Vector 784 Occ=0.000000D+00 E= 2.703025D+00 Symmetry=b3g + MO Center= 1.0D-09, -8.7D-11, 1.8D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318171 35 C d 1 359 -0.318171 36 C d 1 + 517 -0.318171 49 C d 1 531 0.318171 50 C d 1 + 269 0.316126 28 N d -1 603 0.316126 57 N d -1 + 313 0.294630 31 C d 1 327 -0.294630 32 C d 1 + 549 -0.294630 53 C d 1 563 0.294630 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.716575D+00 Symmetry=au + MO Center= -9.7D-09, -1.5D-09, 1.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.254599 11 N d -1 769 -0.254599 74 N d -1 + 269 -0.227321 28 N d -1 603 0.227321 57 N d -1 + 431 0.218056 42 C d 1 445 -0.218056 43 C d 1 + 47 0.206879 7 C d -1 61 0.206879 8 C d -1 + 811 -0.206879 77 C d -1 825 -0.206879 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.732629D+00 Symmetry=b3g + MO Center= -4.5D-09, -3.5D-09, -1.2D-11, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.307666 11 N d -1 769 0.307666 74 N d -1 + 123 0.293138 14 C d 1 137 -0.293138 15 C d 1 + 739 -0.293138 70 C d 1 753 0.293138 71 C d 1 + 47 0.256892 7 C d -1 61 0.256892 8 C d -1 + 811 0.256892 77 C d -1 825 0.256892 78 C d -1 + + Vector 787 Occ=0.000000D+00 E= 2.732721D+00 Symmetry=b2u + MO Center= -2.4D-08, 2.6D-08, 1.0D-11, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.136136 29 C s 292 -3.136136 30 C s + 570 3.136136 55 C s 584 -3.136136 56 C s + 394 2.097108 39 C s 408 -2.097108 40 C s + 454 2.097108 45 C s 468 -2.097108 46 C s + 233 -2.021163 24 C px 247 2.021163 25 C px + + Vector 788 Occ=0.000000D+00 E= 2.738719D+00 Symmetry=au + MO Center= 1.2D-08, 3.9D-11, -3.6D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.235873 14 C d 1 137 -0.235873 15 C d 1 + 739 0.235873 70 C d 1 753 -0.235873 71 C d 1 + 103 0.233535 11 N d -1 769 -0.233535 74 N d -1 + 269 0.226820 28 N d -1 603 -0.226820 57 N d -1 + 239 -0.212183 24 C d 1 253 0.212183 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.739213D+00 Symmetry=ag + MO Center= 3.4D-09, -2.3D-08, -5.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.773166 29 C s 292 1.773165 30 C s + 570 1.773166 55 C s 584 1.773165 56 C s + 306 -1.602317 31 C s 320 -1.602317 32 C s + 542 -1.602317 53 C s 556 -1.602317 54 C s + 366 1.301559 37 N s 380 1.301559 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745634D+00 Symmetry=b1u + MO Center= 1.5D-12, 2.9D-09, 1.0D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.324212 7 C d -1 61 -0.324212 8 C d -1 + 811 0.324212 77 C d -1 825 -0.324212 78 C d -1 + 105 -0.288463 11 N d 1 771 0.288463 74 N d 1 + 123 0.247804 14 C d 1 137 0.247804 15 C d 1 + 739 -0.247804 70 C d 1 753 -0.247804 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.745789D+00 Symmetry=b2g + MO Center= -5.2D-11, 1.7D-09, 8.3D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.327202 7 C d -1 61 -0.327202 8 C d -1 + 811 -0.327202 77 C d -1 825 0.327202 78 C d -1 + 105 -0.291073 11 N d 1 771 -0.291073 74 N d 1 + 123 0.250835 14 C d 1 137 0.250835 15 C d 1 + 739 0.250835 70 C d 1 753 0.250835 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.758982D+00 Symmetry=b1u + MO Center= 3.1D-07, 1.3D-09, -1.2D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.321868 31 C d -1 325 -0.321868 32 C d -1 + 547 0.321868 53 C d -1 561 -0.321868 54 C d -1 + 239 -0.265623 24 C d 1 253 -0.265623 25 C d 1 + 623 0.265623 60 C d 1 637 0.265623 61 C d 1 + 271 0.263042 28 N d 1 605 -0.263042 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.759298D+00 Symmetry=b2g + MO Center= -3.1D-07, 2.0D-11, -3.9D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.324917 31 C d -1 325 -0.324917 32 C d -1 + 547 -0.324917 53 C d -1 561 0.324917 54 C d -1 + 239 -0.266551 24 C d 1 253 -0.266551 25 C d 1 + 271 0.265424 28 N d 1 605 0.265424 57 N d 1 + 623 -0.266551 60 C d 1 637 -0.266551 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.769136D+00 Symmetry=ag + MO Center= -2.4D-09, -1.4D-09, 1.1D-12, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.588864 42 C s 438 2.588864 43 C s + 366 -2.331144 37 N s 380 -2.331144 38 N s + 482 -2.331144 47 N s 496 -2.331144 48 N s + 264 -2.242132 28 N s 598 -2.242132 57 N s + 338 1.583532 35 C s 352 1.583532 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769921D+00 Symmetry=b3u + MO Center= 4.3D-10, -6.0D-11, 2.9D-11, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 3.078773 37 N s 380 3.078773 38 N s + 482 -3.078773 47 N s 496 -3.078773 48 N s + 264 2.145055 28 N s 598 -2.145055 57 N s + 394 -1.672516 39 C s 408 -1.672516 40 C s + 454 1.672516 45 C s 468 1.672516 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.785380D+00 Symmetry=b1g + MO Center= 3.3D-08, 8.1D-10, -9.8D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.450544 39 C py 410 4.450544 40 C py + 456 -4.450544 45 C py 470 -4.450544 46 C py + 366 3.358138 37 N s 380 -3.358138 38 N s + 482 -3.358138 47 N s 496 3.358138 48 N s + 339 -3.049458 35 C px 353 3.049458 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.828932D+00 Symmetry=ag + MO Center= -2.6D-07, -5.0D-09, -5.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.200870 11 N s 764 3.200870 74 N s + 176 -2.733791 20 N s 190 -2.733791 21 N s + 672 -2.733791 64 N s 686 -2.733791 65 N s + 264 2.132209 28 N s 598 2.132209 57 N s + 424 1.328436 42 C s 438 1.328436 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.831117D+00 Symmetry=b3u + MO Center= 2.4D-07, -4.8D-09, 2.4D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.147839 11 N s 764 -3.147839 74 N s + 176 -2.794106 20 N s 190 -2.794106 21 N s + 672 2.794106 64 N s 686 2.794106 65 N s + 264 1.674154 28 N s 598 -1.674154 57 N s + 366 -1.494734 37 N s 380 -1.494734 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.831828D+00 Symmetry=b3g + MO Center= 1.0D-09, 1.5D-10, 3.0D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.378734 37 N d 1 387 -0.378734 38 N d 1 + 489 -0.378734 47 N d 1 503 0.378734 48 N d 1 + 343 0.346268 35 C d -1 357 0.346268 36 C d -1 + 515 0.346268 49 C d -1 529 0.346268 50 C d -1 + 345 0.266093 35 C d 1 359 -0.266093 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.835844D+00 Symmetry=b1g + MO Center= 1.4D-10, 1.0D-09, 2.7D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.666411 35 C s 352 -3.666411 36 C s + 510 -3.666411 49 C s 524 3.666411 50 C s + 340 2.678720 35 C py 354 2.678720 36 C py + 512 -2.678720 49 C py 526 -2.678720 50 C py + 278 -1.603708 29 C s 292 1.603708 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847895D+00 Symmetry=b3u + MO Center= -2.6D-07, -1.0D-09, 7.2D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.754784 16 C s 158 2.754784 17 C s + 704 -2.754784 68 C s 718 -2.754784 69 C s + 204 -2.550451 22 C s 218 -2.550451 23 C s + 644 2.550451 62 C s 658 2.550451 63 C s + 264 2.018380 28 N s 598 -2.018380 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850310D+00 Symmetry=ag + MO Center= 2.6D-07, -4.9D-09, -8.7D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.826922 16 C s 158 2.826922 17 C s + 704 2.826922 68 C s 718 2.826922 69 C s + 204 -2.784427 22 C s 218 -2.784427 23 C s + 644 -2.784427 62 C s 658 -2.784427 63 C s + 98 -2.097012 11 N s 764 -2.097012 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.858346D+00 Symmetry=au + MO Center= -1.3D-09, 1.4D-10, 7.6D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 -0.341914 39 C d -1 413 -0.341914 40 C d -1 + 459 0.341914 45 C d -1 473 0.341914 46 C d -1 + 373 0.328870 37 N d 1 387 -0.328870 38 N d 1 + 489 0.328870 47 N d 1 503 -0.328870 48 N d 1 + 343 0.291608 35 C d -1 357 0.291608 36 C d -1 + + Vector 804 Occ=0.000000D+00 E= 2.858366D+00 Symmetry=b3u + MO Center= 1.2D-08, -3.8D-10, -6.0D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.537783 31 C s 320 1.537783 32 C s + 542 -1.537783 53 C s 556 -1.537783 54 C s + 204 1.476278 22 C s 218 1.476278 23 C s + 644 -1.476278 62 C s 658 -1.476278 63 C s + 98 1.343121 11 N s 764 -1.343121 74 N s + + Vector 805 Occ=0.000000D+00 E= 2.865889D+00 Symmetry=b2u + MO Center= -3.2D-07, -2.4D-09, -1.0D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.950914 3 C s 24 -3.950914 4 C s + 838 3.950914 81 C s 852 -3.950914 82 C s + 338 2.475002 35 C s 352 -2.475002 36 C s + 510 2.475002 49 C s 524 -2.475002 50 C s + 116 2.091637 14 C s 130 -2.091637 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868598D+00 Symmetry=b1g + MO Center= 3.1D-07, 1.6D-09, 1.2D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.959319 3 C s 24 -3.959319 4 C s + 838 -3.959319 81 C s 852 3.959319 82 C s + 338 2.188994 35 C s 352 -2.188994 36 C s + 510 -2.188994 49 C s 524 2.188994 50 C s + 116 2.079375 14 C s 130 -2.079375 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.882564D+00 Symmetry=ag + MO Center= -8.1D-08, 3.1D-08, 1.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.605482 22 C s 218 1.605483 23 C s + 644 1.605482 62 C s 658 1.605482 63 C s + 144 -1.152053 16 C s 158 -1.152053 17 C s + 704 -1.152053 68 C s 718 -1.152053 69 C s + 232 -1.006605 24 C s 246 -1.006605 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.886278D+00 Symmetry=b3u + MO Center= 9.4D-08, 7.2D-09, -3.3D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.891719 22 C s 218 -1.891719 23 C s + 644 1.891719 62 C s 658 1.891719 63 C s + 144 1.774668 16 C s 158 1.774668 17 C s + 704 -1.774668 68 C s 718 -1.774668 69 C s + 145 0.771477 16 C px 159 0.771477 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.886827D+00 Symmetry=b2u + MO Center= -2.0D-07, -2.2D-08, 2.7D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.660800 16 C s 158 -2.660800 17 C s + 704 2.660800 68 C s 718 -2.660800 69 C s + 204 -2.538767 22 C s 218 2.538767 23 C s + 644 -2.538767 62 C s 658 2.538767 63 C s + 338 -2.066624 35 C s 352 2.066624 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.894358D+00 Symmetry=ag + MO Center= -4.8D-08, -2.9D-09, 2.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.984012 16 C s 158 1.984012 17 C s + 704 1.984012 68 C s 718 1.984012 69 C s + 204 -1.559380 22 C s 218 -1.559380 23 C s + 644 -1.559380 62 C s 658 -1.559380 63 C s + 278 1.502614 29 C s 292 1.502614 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.895846D+00 Symmetry=b1g + MO Center= 1.8D-07, -5.1D-09, 2.5D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.451392 16 C s 158 -2.451392 17 C s + 704 -2.451392 68 C s 718 2.451392 69 C s + 204 -2.225689 22 C s 218 2.225689 23 C s + 644 2.225689 62 C s 658 -2.225689 63 C s + 278 2.034975 29 C s 292 -2.034975 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907910D+00 Symmetry=b3u + MO Center= 4.2D-08, 2.4D-09, 2.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.135632 29 C s 292 2.135632 30 C s + 570 -2.135632 55 C s 584 -2.135632 56 C s + 306 -1.804314 31 C s 320 -1.804314 32 C s + 542 1.804314 53 C s 556 1.804314 54 C s + 144 1.453156 16 C s 158 1.453156 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.918082D+00 Symmetry=b1g + MO Center= 5.5D-08, -8.0D-10, 5.2D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.867592 39 C s 408 -2.867592 40 C s + 454 -2.867592 45 C s 468 2.867592 46 C s + 396 2.329562 39 C py 410 2.329562 40 C py + 456 -2.329562 45 C py 470 -2.329562 46 C py + 10 -1.999171 3 C s 24 1.999171 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.927052D+00 Symmetry=ag + MO Center= 1.8D-08, -4.3D-10, -1.8D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 6.298133 42 C s 438 6.298133 43 C s + 394 -3.872545 39 C s 408 -3.872545 40 C s + 454 -3.872545 45 C s 468 -3.872545 46 C s + 426 2.462828 42 C py 440 -2.462828 43 C py + 395 -1.736979 39 C px 409 -1.736979 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.928599D+00 Symmetry=b2u + MO Center= -1.5D-08, 9.5D-09, -1.4D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.142586 3 C s 24 -3.142586 4 C s + 838 3.142586 81 C s 852 -3.142586 82 C s + 42 -2.481795 7 C s 56 2.481795 8 C s + 806 -2.481795 77 C s 820 2.481795 78 C s + 232 -1.847420 24 C s 246 1.847420 25 C s + + Vector 816 Occ=0.000000D+00 E= 2.941607D+00 Symmetry=b2u + MO Center= 4.5D-09, -6.2D-10, 2.4D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -2.761398 42 C s 438 2.761398 43 C s + 306 2.741194 31 C s 320 -2.741194 32 C s + 542 2.741194 53 C s 556 -2.741194 54 C s + 338 -2.452977 35 C s 352 2.452977 36 C s + 510 -2.452977 49 C s 524 2.452977 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.944204D+00 Symmetry=b1g + MO Center= -3.9D-08, 1.3D-09, 3.8D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.995250 3 C s 24 -2.995250 4 C s + 838 -2.995250 81 C s 852 2.995250 82 C s + 42 -2.844633 7 C s 56 2.844633 8 C s + 806 2.844633 77 C s 820 -2.844633 78 C s + 232 -2.072938 24 C s 246 2.072938 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.946319D+00 Symmetry=b3u + MO Center= -1.5D-08, -2.3D-09, -2.5D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.060053 9 C s 84 3.060053 10 C s + 778 -3.060053 75 C s 792 -3.060053 76 C s + 42 -2.611002 7 C s 56 -2.611002 8 C s + 806 2.611002 77 C s 820 2.611002 78 C s + 116 -2.473889 14 C s 130 -2.473889 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.946516D+00 Symmetry=ag + MO Center= 1.5D-09, -7.0D-09, 2.6D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.077266 9 C s 84 3.077266 10 C s + 778 3.077266 75 C s 792 3.077266 76 C s + 42 -2.688478 7 C s 56 -2.688478 8 C s + 806 -2.688478 77 C s 820 -2.688478 78 C s + 116 -2.370881 14 C s 130 -2.370881 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.946766D+00 Symmetry=b1g + MO Center= 1.7D-08, -1.7D-10, 8.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.351861 35 C s 352 -1.351861 36 C s + 510 -1.351861 49 C s 524 1.351861 50 C s + 306 -1.297467 31 C s 320 1.297467 32 C s + 542 1.297467 53 C s 556 -1.297467 54 C s + 100 -1.240605 11 N py 766 1.240605 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.951254D+00 Symmetry=b2u + MO Center= -2.2D-09, -1.2D-09, 2.8D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.414959 42 C s 438 -3.414959 43 C s + 338 2.801640 35 C s 352 -2.801640 36 C s + 510 2.801640 49 C s 524 -2.801640 50 C s + 394 -2.194460 39 C s 408 2.194460 40 C s + 454 -2.194460 45 C s 468 2.194460 46 C s + + Vector 822 Occ=0.000000D+00 E= 2.977124D+00 Symmetry=b2u + MO Center= -4.0D-08, 1.2D-09, 3.2D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.651616 35 C s 352 -3.651616 36 C s + 510 3.651616 49 C s 524 -3.651616 50 C s + 340 3.620904 35 C py 354 3.620904 36 C py + 512 3.620904 49 C py 526 3.620904 50 C py + 394 -3.575031 39 C s 408 3.575031 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978735D+00 Symmetry=b1g + MO Center= -2.5D-09, 1.7D-09, 1.3D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.097177 29 C s 292 2.097177 30 C s + 570 2.097177 55 C s 584 -2.097177 56 C s + 232 2.020308 24 C s 246 -2.020308 25 C s + 616 -2.020308 60 C s 630 2.020308 61 C s + 70 1.778020 9 C s 84 -1.778020 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.984575D+00 Symmetry=b3u + MO Center= -2.9D-10, -5.8D-10, -8.0D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.135173 11 N s 306 -2.143977 31 C s + 320 -2.143977 32 C s 542 2.143977 53 C s + 556 2.143977 54 C s 764 -2.135173 74 N s + 176 1.705927 20 N s 190 1.705927 21 N s + 672 -1.705927 64 N s 686 -1.705927 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.985566D+00 Symmetry=ag + MO Center= -3.4D-10, 1.8D-09, 7.1D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.195263 11 N s 764 2.195263 74 N s + 204 -1.584652 22 C s 218 -1.584652 23 C s + 644 -1.584652 62 C s 658 -1.584652 63 C s + 176 1.469443 20 N s 190 1.469443 21 N s + 672 1.469443 64 N s 686 1.469443 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.987502D+00 Symmetry=b3u + MO Center= 8.3D-08, 2.6D-09, -7.2D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.466799 28 N s 598 -2.466799 57 N s + 232 -2.231967 24 C s 246 -2.231967 25 C s + 616 2.231967 60 C s 630 2.231967 61 C s + 278 2.217345 29 C s 292 2.217345 30 C s + 570 -2.217346 55 C s 584 -2.217346 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987887D+00 Symmetry=b2u + MO Center= -9.7D-10, 1.7D-09, -5.1D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.870434 35 C s 352 2.870434 36 C s + 510 -2.870434 49 C s 524 2.870434 50 C s + 232 -2.791952 24 C s 246 2.791952 25 C s + 616 -2.791952 60 C s 630 2.791952 61 C s + 116 2.731916 14 C s 130 -2.731916 15 C s + + Vector 828 Occ=0.000000D+00 E= 2.995294D+00 Symmetry=ag + MO Center= -8.2D-08, 5.4D-10, -3.5D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.964625 28 N s 598 2.964625 57 N s + 278 2.767189 29 C s 292 2.767189 30 C s + 570 2.767189 55 C s 584 2.767189 56 C s + 306 -2.608448 31 C s 320 -2.608448 32 C s + 542 -2.608448 53 C s 556 -2.608448 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.999511D+00 Symmetry=b1g + MO Center= -9.5D-09, 3.5D-10, 3.6D-14, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 4.816304 35 C s 352 -4.816304 36 C s + 510 -4.816304 49 C s 524 4.816304 50 C s + 306 -2.543578 31 C s 320 2.543579 32 C s + 542 2.543579 53 C s 556 -2.543578 54 C s + 339 -2.384247 35 C px 353 2.384247 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.019955D+00 Symmetry=b1g + MO Center= -8.6D-08, 6.6D-10, -4.5D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.166899 3 C s 24 -3.166899 4 C s + 838 -3.166899 81 C s 852 3.166899 82 C s + 42 -1.933092 7 C s 56 1.933092 8 C s + 806 1.933092 77 C s 820 -1.933092 78 C s + 176 1.825978 20 N s 190 -1.825978 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.022427D+00 Symmetry=b2u + MO Center= 1.3D-07, -8.6D-12, 1.2D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.858301 3 C s 24 -2.858301 4 C s + 838 2.858302 81 C s 852 -2.858302 82 C s + 394 -1.965950 39 C s 408 1.965950 40 C s + 454 -1.965950 45 C s 468 1.965950 46 C s + 424 1.847880 42 C s 438 -1.847880 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.045453D+00 Symmetry=b3u + MO Center= -5.5D-10, -4.8D-10, 2.9D-11, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.572843 24 C s 246 1.572843 25 C s + 616 -1.572843 60 C s 630 -1.572843 61 C s + 264 -1.477275 28 N s 598 1.477275 57 N s + 144 1.204728 16 C s 158 1.204728 17 C s + 704 -1.204728 68 C s 718 -1.204728 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.085609D+00 Symmetry=ag + MO Center= -1.1D-08, 3.2D-09, -9.6D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.868002 16 C s 158 -1.868002 17 C s + 704 -1.868002 68 C s 718 -1.868002 69 C s + 204 1.788909 22 C s 218 1.788909 23 C s + 644 1.788909 62 C s 658 1.788909 63 C s + 116 1.738714 14 C s 130 1.738714 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.093008D+00 Symmetry=ag + MO Center= -9.6D-09, 9.6D-10, 4.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.628370 42 C s 438 1.628370 43 C s + 306 -1.235001 31 C s 320 -1.235001 32 C s + 542 -1.235001 53 C s 556 -1.235001 54 C s + 339 -1.031689 35 C px 353 -1.031689 36 C px + 511 1.031689 49 C px 525 1.031689 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.100520D+00 Symmetry=b3u + MO Center= 7.4D-09, 1.8D-09, -5.2D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.494446 22 C s 218 1.494446 23 C s + 644 -1.494446 62 C s 658 -1.494446 63 C s + 144 -1.479286 16 C s 158 -1.479286 17 C s + 704 1.479286 68 C s 718 1.479286 69 C s + 116 1.398752 14 C s 130 1.398752 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.118266D+00 Symmetry=b2u + MO Center= -1.5D-08, -3.1D-09, -8.0D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.399064 42 C s 438 -3.399064 43 C s + 394 -2.386151 39 C s 408 2.386151 40 C s + 454 -2.386151 45 C s 468 2.386151 46 C s + 338 -1.953879 35 C s 352 1.953879 36 C s + 510 -1.953879 49 C s 524 1.953879 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125695D+00 Symmetry=b1g + MO Center= 3.5D-08, -2.0D-09, -4.6D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.532190 35 C s 352 -2.532190 36 C s + 510 -2.532190 49 C s 524 2.532190 50 C s + 306 -1.694611 31 C s 320 1.694611 32 C s + 396 -1.694591 39 C py 410 -1.694591 40 C py + 456 1.694591 45 C py 470 1.694591 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.137463D+00 Symmetry=ag + MO Center= -2.3D-08, 5.0D-09, -4.9D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.369646 29 C s 292 1.369646 30 C s + 570 1.369646 55 C s 584 1.369646 56 C s + 338 1.198744 35 C s 352 1.198744 36 C s + 510 1.198744 49 C s 524 1.198744 50 C s + 306 -1.176968 31 C s 320 -1.176968 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.144065D+00 Symmetry=b2u + MO Center= 2.6D-10, -7.3D-09, -2.6D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.963489 42 C s 438 -2.963489 43 C s + 70 -2.031864 9 C s 84 2.031864 10 C s + 778 -2.031864 75 C s 792 2.031864 76 C s + 394 -2.000588 39 C s 408 2.000588 40 C s + 454 -2.000588 45 C s 468 2.000588 46 C s + + Vector 840 Occ=0.000000D+00 E= 3.144382D+00 Symmetry=b3u + MO Center= 3.0D-08, 7.7D-10, 4.1D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.486645 29 C s 292 1.486645 30 C s + 570 -1.486645 55 C s 584 -1.486645 56 C s + 306 -1.254517 31 C s 320 -1.254517 32 C s + 542 1.254517 53 C s 556 1.254517 54 C s + 338 1.052169 35 C s 352 1.052169 36 C s + + Vector 841 Occ=0.000000D+00 E= 3.147127D+00 Symmetry=b1g + MO Center= 7.0D-10, -2.8D-09, 4.5D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.857031 9 C s 84 -1.857031 10 C s + 778 -1.857031 75 C s 792 1.857031 76 C s + 42 -1.228857 7 C s 56 1.228857 8 C s + 806 1.228857 77 C s 820 -1.228857 78 C s + 204 1.218845 22 C s 218 -1.218845 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159407D+00 Symmetry=b2u + MO Center= -1.3D-09, -1.1D-10, -2.8D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.506637 42 C s 438 -5.506637 43 C s + 394 -4.213054 39 C s 408 4.213054 40 C s + 454 -4.213054 45 C s 468 4.213054 46 C s + 338 -2.657101 35 C s 352 2.657101 36 C s + 510 -2.657101 49 C s 524 2.657101 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171937D+00 Symmetry=b1g + MO Center= -2.6D-08, 9.1D-10, -1.5D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.734357 35 C s 352 -3.734357 36 C s + 510 -3.734357 49 C s 524 3.734357 50 C s + 339 -3.091506 35 C px 353 3.091506 36 C px + 511 -3.091506 49 C px 525 3.091506 50 C px + 306 -2.734221 31 C s 320 2.734221 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.186717D+00 Symmetry=b2u + MO Center= -1.4D-07, -1.5D-09, -1.9D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 5.645090 39 C s 408 -5.645090 40 C s + 454 5.645089 45 C s 468 -5.645089 46 C s + 424 -5.437777 42 C s 438 5.437777 43 C s + 426 -2.890610 42 C py 440 -2.890610 43 C py + 338 2.712155 35 C s 352 -2.712155 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.192353D+00 Symmetry=b1g + MO Center= 1.5D-07, -2.6D-09, -1.0D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.583608 35 C py 354 2.583608 36 C py + 396 -2.582609 39 C py 410 -2.582609 40 C py + 456 2.582609 45 C py 470 2.582609 46 C py + 512 -2.583608 49 C py 526 -2.583608 50 C py + 338 2.547400 35 C s 352 -2.547400 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.215633D+00 Symmetry=ag + MO Center= -1.3D-07, 2.3D-09, -5.6D-16, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.896834 9 C s 84 0.896834 10 C s + 778 0.896834 75 C s 792 0.896834 76 C s + 116 -0.693815 14 C s 130 -0.693815 15 C s + 732 -0.693815 70 C s 746 -0.693815 71 C s + 278 -0.633515 29 C s 292 -0.633515 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.218101D+00 Symmetry=b3u + MO Center= 1.3D-07, 7.3D-10, -1.0D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.879548 9 C s 84 0.879548 10 C s + 778 -0.879548 75 C s 792 -0.879548 76 C s + 116 -0.704704 14 C s 130 -0.704704 15 C s + 732 0.704704 70 C s 746 0.704704 71 C s + 117 0.590748 14 C px 131 0.590748 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.247917D+00 Symmetry=b2u + MO Center= 5.3D-09, -1.7D-09, 1.6D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.155181 31 C s 320 -2.155181 32 C s + 542 2.155181 53 C s 556 -2.155181 54 C s + 424 -1.831467 42 C s 438 1.831467 43 C s + 278 -1.392875 29 C s 292 1.392875 30 C s + 570 -1.392875 55 C s 584 1.392875 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.275497D+00 Symmetry=b1g + MO Center= 5.9D-09, -2.0D-09, -4.4D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.563094 39 C py 410 1.563094 40 C py + 456 -1.563094 45 C py 470 -1.563094 46 C py + 340 -1.281571 35 C py 354 -1.281571 36 C py + 512 1.281571 49 C py 526 1.281571 50 C py + 278 1.253056 29 C s 292 -1.253056 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.290011D+00 Symmetry=ag + MO Center= 1.5D-07, 1.4D-09, -2.1D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -0.931629 31 C s 320 -0.931629 32 C s + 542 -0.931629 53 C s 556 -0.931629 54 C s + 338 0.919543 35 C s 352 0.919543 36 C s + 510 0.919543 49 C s 524 0.919543 50 C s + 232 0.876392 24 C s 246 0.876392 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.294180D+00 Symmetry=b3u + MO Center= -1.5D-07, 1.7D-09, 2.1D-12, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.871540 24 C s 246 0.871540 25 C s + 616 -0.871540 60 C s 630 -0.871540 61 C s + 338 0.836831 35 C s 352 0.836831 36 C s + 510 -0.836831 49 C s 524 -0.836831 50 C s + 306 -0.809842 31 C s 320 -0.809842 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.330603D+00 Symmetry=b2u + MO Center= -4.3D-08, -8.5D-10, 1.1D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.447306 31 C s 320 -1.447306 32 C s + 542 1.447306 53 C s 556 -1.447306 54 C s + 234 1.220481 24 C py 248 1.220481 25 C py + 618 1.220481 60 C py 632 1.220481 61 C py + 424 -1.201290 42 C s 438 1.201290 43 C s + + Vector 853 Occ=0.000000D+00 E= 3.359835D+00 Symmetry=b1g + MO Center= 3.5D-08, -5.8D-10, 3.0D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.563664 29 C s 292 -1.563664 30 C s + 570 -1.563664 55 C s 584 1.563664 56 C s + 340 -1.402463 35 C py 354 -1.402463 36 C py + 512 1.402463 49 C py 526 1.402463 50 C py + 306 -1.301033 31 C s 320 1.301033 32 C s + + Vector 854 Occ=0.000000D+00 E= 3.409901D+00 Symmetry=b2u + MO Center= 1.6D-11, 6.7D-10, 2.3D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.582310 35 C s 352 -1.582310 36 C s + 510 1.582310 49 C s 524 -1.582310 50 C s + 307 -1.380526 31 C px 321 1.380526 32 C px + 543 1.380526 53 C px 557 -1.380526 54 C px + 266 1.031166 28 N py 600 1.031166 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.444097D+00 Symmetry=ag + MO Center= -4.1D-07, 2.9D-09, 2.3D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.126626 29 C s 292 1.126626 30 C s + 570 1.126626 55 C s 584 1.126626 56 C s + 306 -0.848356 31 C s 320 -0.848356 32 C s + 542 -0.848356 53 C s 556 -0.848356 54 C s + 232 -0.830160 24 C s 246 -0.830160 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.444366D+00 Symmetry=b3u + MO Center= 4.4D-07, 2.0D-08, 5.6D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.124911 29 C s 292 1.124911 30 C s + 570 -1.124911 55 C s 584 -1.124911 56 C s + 232 -0.836992 24 C s 246 -0.836992 25 C s + 616 0.836992 60 C s 630 0.836992 61 C s + 306 -0.824314 31 C s 320 -0.824314 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.446586D+00 Symmetry=b1g + MO Center= -1.2D-08, -1.6D-08, -1.9D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.475013 9 C s 84 -1.475013 10 C s + 778 -1.475013 75 C s 792 1.475013 76 C s + 43 -1.300534 7 C px 57 1.300534 8 C px + 807 -1.300534 77 C px 821 1.300534 78 C px + 100 -1.170399 11 N py 766 1.170399 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.459501D+00 Symmetry=ag + MO Center= -9.9D-09, -5.1D-10, 8.9D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.123787 14 C py 132 -1.123787 15 C py + 734 1.123787 70 C py 748 -1.123787 71 C py + 177 1.093807 20 N px 191 1.093807 21 N px + 234 -1.088712 24 C py 248 1.088712 25 C py + 618 -1.088712 60 C py 632 1.088712 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.459618D+00 Symmetry=b3u + MO Center= -1.1D-08, -1.5D-09, 6.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.121044 14 C py 132 -1.121044 15 C py + 734 -1.121044 70 C py 748 1.121044 71 C py + 177 1.092098 20 N px 191 1.092098 21 N px + 673 1.092098 64 N px 687 1.092098 65 N px + 234 -1.079282 24 C py 248 1.079282 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472791D+00 Symmetry=b2u + MO Center= 1.3D-08, -2.4D-09, 8.7D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.514722 9 C s 84 -1.514722 10 C s + 778 1.514722 75 C s 792 -1.514722 76 C s + 43 -1.273795 7 C px 57 1.273795 8 C px + 807 1.273795 77 C px 821 -1.273795 78 C px + 100 -1.101241 11 N py 766 -1.101241 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.511363D+00 Symmetry=b1g + MO Center= 1.5D-09, -1.0D-09, -2.3D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.593956 39 C py 410 -1.593956 40 C py + 456 1.593956 45 C py 470 1.593956 46 C py + 307 1.551280 31 C px 321 -1.551280 32 C px + 543 1.551280 53 C px 557 -1.551280 54 C px + 266 -1.253407 28 N py 600 1.253407 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.558844D+00 Symmetry=b2u + MO Center= -7.9D-10, -2.3D-10, 1.2D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.616967 39 C s 408 -1.616967 40 C s + 454 1.616967 45 C s 468 -1.616967 46 C s + 424 -1.585849 42 C s 438 1.585849 43 C s + 339 1.418500 35 C px 353 -1.418500 36 C px + 511 -1.418500 49 C px 525 1.418500 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.624315D+00 Symmetry=b2u + MO Center= 8.1D-10, -2.1D-11, 1.0D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.535158 39 C py 410 1.535158 40 C py + 456 1.535158 45 C py 470 1.535158 46 C py + 307 -1.267714 31 C px 321 1.267714 32 C px + 543 1.267714 53 C px 557 -1.267714 54 C px + 340 -1.249177 35 C py 354 -1.249177 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.653159D+00 Symmetry=b1g + MO Center= -3.0D-09, -9.8D-12, 2.8D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.091922 35 C s 352 1.091922 36 C s + 510 1.091922 49 C s 524 -1.091922 50 C s + 307 1.069805 31 C px 321 -1.069805 32 C px + 543 1.069805 53 C px 557 -1.069805 54 C px + 278 0.994780 29 C s 292 -0.994780 30 C s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -145.313032 -38269.394408 -38269.394408 76393.475784 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -185.712154 -3955.618633 -3955.618633 7725.525112 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -250.849613 -125.424807 -125.424807 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + General Information + ------------------- + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + + Memory Information + ------------------ + Available GA space size is 5705136312 doubles + Available MA space size is 228366972 doubles + Length of a trial vector is 129503 + Estimated peak GA usage is 2624200854 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 1 193 194 b2u -0.255 -0.055 5.442 + 2 1 192 194 b1g -0.262 -0.055 5.642 + 3 1 191 194 b3u -0.265 -0.055 5.726 + 4 1 190 194 ag -0.266 -0.055 5.737 + 5 1 193 195 b1g -0.255 -0.043 5.765 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 5 0 0.22E+00 0.10+100 241.1 + 2 15 0 0.13E+00 0.40E-01 476.3 + 3 25 0 0.88E-01 0.15E-01 458.0 + 4 35 0 0.58E-01 0.82E-02 470.5 + 5 45 0 0.45E-01 0.59E-02 469.0 + 6 55 0 0.26E-01 0.25E-02 473.6 + 7 65 0 0.15E-01 0.65E-03 463.9 + 8 75 0 0.80E-02 0.23E-03 465.2 + 9 84 1 0.20E-02 0.37E-04 167.9 + 10 92 1 0.78E-03 0.33E-05 161.7 + 11 98 3 0.29E-03 0.54E-06 156.5 + 12 101 4 0.12E-03 0.82E-07 143.6 + 13 102 5 0.64E-04 0.72E-08 134.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2419.324476089603 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.072165728 a.u. 1.9637 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.93919 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0424370970 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0424370970 + + Occ. 174 b2g --- Virt. 200 au -0.06248 X + Occ. 175 b3g --- Virt. 204 b1u 0.05775 X + Occ. 176 b1u --- Virt. 201 b3g -0.07029 X + Occ. 177 au --- Virt. 205 b2g 0.06300 X + Occ. 189 b3g --- Virt. 198 b1u 0.08184 X + Occ. 190 b1u --- Virt. 197 b3g -0.42887 X + Occ. 190 b1u --- Virt. 197 b3g -0.12527 Y + Occ. 191 b2g --- Virt. 196 au -0.44943 X + Occ. 191 b2g --- Virt. 196 au -0.12519 Y + Occ. 191 b2g --- Virt. 202 au -0.05056 X + Occ. 192 au --- Virt. 195 b2g -0.52195 X + Occ. 192 au --- Virt. 195 b2g -0.10358 Y + Occ. 193 b3g --- Virt. 194 b1u -0.54442 X + Occ. 193 b3g --- Virt. 194 b1u -0.08069 Y + Occ. 193 b3g --- Virt. 198 b1u 0.23606 X + Occ. 193 b3g --- Virt. 198 b1u 0.06543 Y + ---------------------------------------------------------------------------- + Root 2 singlet b1g 0.072628278 a.u. 1.9763 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY-12.17876 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003026 + Magnetic Dipole 0.0000027528 + Total Oscillator Strength 0.0000030554 + + Occ. 174 b2g --- Virt. 201 b3g 0.07247 X + Occ. 175 b3g --- Virt. 205 b2g -0.05817 X + Occ. 176 b1u --- Virt. 200 au 0.05828 X + Occ. 177 au --- Virt. 204 b1u -0.06323 X + Occ. 189 b3g --- Virt. 195 b2g 0.08127 X + Occ. 190 b1u --- Virt. 196 au 0.45302 X + Occ. 190 b1u --- Virt. 196 au 0.12498 Y + Occ. 190 b1u --- Virt. 200 au 0.05236 X + Occ. 190 b1u --- Virt. 202 au 0.05232 X + Occ. 191 b2g --- Virt. 197 b3g 0.43448 X + Occ. 191 b2g --- Virt. 197 b3g 0.12540 Y + Occ. 192 au --- Virt. 194 b1u 0.49882 X + Occ. 192 au --- Virt. 194 b1u 0.08244 Y + Occ. 192 au --- Virt. 198 b1u -0.25401 X + Occ. 192 au --- Virt. 198 b1u -0.06665 Y + Occ. 193 b3g --- Virt. 195 b2g 0.55008 X + Occ. 193 b3g --- Virt. 195 b2g 0.10331 Y + ---------------------------------------------------------------------------- + Root 3 singlet b3u 0.084336281 a.u. 2.2949 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.61001 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0209216226 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0209216226 + + Occ. 177 au --- Virt. 201 b3g -0.06586 X + Occ. 189 b3g --- Virt. 196 au -0.05779 X + Occ. 189 b3g --- Virt. 200 au -0.06404 X + Occ. 190 b1u --- Virt. 195 b2g 0.48704 X + Occ. 190 b1u --- Virt. 195 b2g 0.07448 Y + Occ. 191 b2g --- Virt. 194 b1u 0.46896 X + Occ. 191 b2g --- Virt. 194 b1u 0.05899 Y + Occ. 191 b2g --- Virt. 198 b1u -0.23037 X + Occ. 192 au --- Virt. 197 b3g -0.45969 X + Occ. 192 au --- Virt. 197 b3g -0.09272 Y + Occ. 193 b3g --- Virt. 196 au -0.52425 X + Occ. 193 b3g --- Virt. 196 au -0.09198 Y + ---------------------------------------------------------------------------- + Root 4 singlet ag 0.085009448 a.u. 2.3132 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -1.95497 XY 0.00000 XZ 0.00000 + Transition Moments YY 1.22941 YZ 0.00000 ZZ -0.00754 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000084 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000084 + + Occ. 174 b2g --- Virt. 205 b2g 0.05073 X + Occ. 175 b3g --- Virt. 201 b3g 0.06089 X + Occ. 177 au --- Virt. 200 au 0.06109 X + Occ. 189 b3g --- Virt. 197 b3g 0.08605 X + Occ. 190 b1u --- Virt. 194 b1u -0.48231 X + Occ. 190 b1u --- Virt. 194 b1u -0.05617 Y + Occ. 190 b1u --- Virt. 198 b1u 0.23624 X + Occ. 191 b2g --- Virt. 195 b2g -0.50584 X + Occ. 191 b2g --- Virt. 195 b2g -0.07285 Y + Occ. 192 au --- Virt. 196 au 0.48224 X + Occ. 192 au --- Virt. 196 au 0.09293 Y + Occ. 193 b3g --- Virt. 197 b3g 0.46405 X + Occ. 193 b3g --- Virt. 197 b3g 0.08976 Y + ---------------------------------------------------------------------------- + Root 5 singlet b2u 0.113631141 a.u. 3.0921 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -1.35795 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1396933876 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1396933876 + + Occ. 177 au --- Virt. 199 b2g 0.07481 X + Occ. 188 b2g --- Virt. 196 au -0.09804 X + Occ. 188 b2g --- Virt. 200 au 0.08389 X + Occ. 189 b3g --- Virt. 194 b1u 0.27705 X + Occ. 189 b3g --- Virt. 198 b1u 0.18333 X + Occ. 190 b1u --- Virt. 197 b3g 0.24228 X + Occ. 191 b2g --- Virt. 196 au 0.25098 X + Occ. 192 au --- Virt. 195 b2g 0.05304 Y + Occ. 192 au --- Virt. 199 b2g -0.22006 X + Occ. 193 b3g --- Virt. 194 b1u -0.63518 X + Occ. 193 b3g --- Virt. 194 b1u 0.05150 Y + Occ. 193 b3g --- Virt. 198 b1u -0.52739 X + + Target root = 1 + Target symmetry = none + Ground state energy = -2419.324476089603 + Excitation energy = 0.072165727640 + Excited state energy = -2419.252310361963 + + stored tddft:energy -2419.2523103619633 + fn_civecs: ./p2ta-vem.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + int_init: cando_txs set to always be F + ./p2ta-vem.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 1908.3s wall: 4694.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07216572763231 + + +Iterative solution of linear equations + No. of variables 129503 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 5327.9 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 4.14D-03 5460.1 + 2 2 1.87D-03 5591.9 + 3 3 1.48D-03 5725.6 + 4 4 1.17D-03 5860.5 + 5 5 5.01D-04 5991.7 + 6 6 3.11D-04 6123.9 + 7 7 1.24D-04 6257.5 + 8 8 3.35D-05 6389.4 + 9 9 1.58D-05 6519.1 + 10 10 5.58D-06 6650.6 + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 0.000000 + + 2 2 0 0 -140.275979 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.117410 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.785734 + + + No. of electrons (tr(P*S)): 0.3860000E+03 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #1 + (1) GS equilibrium total free energy = -2419.3233881016 + (2) GS polarization free energy = -0.0459913934 ( -1.2515 eV) + (3) GSRF ES total free energy = -2419.2512223740 + (4) GSRF ES polarization free energy = -0.0452892323 ( -1.2324 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721657276 ( 1.9637 eV) + (6) cGSRF ES total free energy = -2419.2512498978 + (7) cGSRF ES polarization free energy = -0.0453167561 ( -1.2331 eV) + (8) fast polarization component of (7) = -0.0232571974 ( -0.6329 eV) + (9) 1/2 * delV * delQdyn term = -0.0000275238 ( -0.0007 eV) + (10) cGSRF excitation energy (6) - (1) = 0.0721382038 ( 1.9630 eV) + + TDDFT Gradient time cpu: 1783.3s wall: 2578.2s + + NWChem DFT Module + ----------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 165 + au 55 + b1g 151 + b1u 61 + b2g 59 + b2u 157 + b3g 57 + b3u 159 + + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 46.83 + screen = (eps-1)/(eps ) = 0.97864 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 412.758 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 84 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 864 + number of shells: 400 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 14.0 434 + C 0.70 49 14.0 434 + N 0.65 49 14.0 434 + Grid pruning is: on + Number of quadrature shells: 4012 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 b1g 2 b2u 3 b3u 4 ag 5 b1g + 6 b2u 7 b3u 8 ag 9 ag 10 b3u + 11 ag 12 b3u 13 ag 14 b3u 15 b2u + 16 b1g 17 b3u 18 ag 19 b2u 20 b1g + 21 b2u 22 b1g 23 b3u 24 ag 25 b2u + 26 b1g 27 b3u 28 ag 29 b3u 30 ag + 31 b2u 32 b1g 33 ag 34 b3u 35 b2u + 36 b1g 37 b2u 38 b1g 39 ag 40 b3u + 41 b2u 42 ag 43 b1g 44 b2u 45 b3u + 46 ag 47 b1g 48 b2u 49 b3u 50 ag + 51 b2u 52 b1g 53 b3u 54 ag 55 b3u + 56 ag 57 b1g 58 b2u 59 ag 60 b3u + 61 ag 62 b3u 63 b2u 64 b1g 65 ag + 66 b3u 67 ag 68 b3u 69 b2u 70 b1g + 71 ag 72 b2u 73 b1g 74 b3u 75 ag + 76 b2u 77 b1g 78 b3u 79 ag 80 b2u + 81 b1g 82 b3u 83 b2u 84 ag 85 b3u + 86 ag 87 b3u 88 b1g 89 b2u 90 ag + 91 b1g 92 b3u 93 ag 94 b3u 95 b2u + 96 b1g 97 ag 98 ag 99 b3u 100 b2u + 101 b1g 102 b2u 103 b3u 104 b1g 105 ag + 106 b3u 107 b2u 108 b1g 109 ag 110 b2u + 111 ag 112 b1g 113 b2u 114 b3u 115 b1g + 116 ag 117 b3u 118 b3u 119 ag 120 b2u + 121 b1g 122 b3u 123 b1u 124 ag 125 b2g + 126 b2u 127 b3u 128 ag 129 b1u 130 b2g + 131 b3g 132 au 133 b3u 134 b1g 135 b2u + 136 b2u 137 b1g 138 b2u 139 ag 140 b3u + 141 b1u 142 ag 143 b1g 144 b3u 145 b2g + 146 b2u 147 b1u 148 b1g 149 ag 150 b3u + 151 b2u 152 ag 153 b3u 154 b2g 155 ag + 156 b1g 157 b3g 158 b2u 159 b3u 160 ag + 161 b1g 162 b2u 163 b1g 164 au 165 b1g + 166 b2u 167 b3g 168 b1g 169 au 170 b2u + 171 b1u 172 ag 173 b3u 174 b2g 175 b3g + 176 b1u 177 au 178 b3u 179 ag 180 b2g + 181 b1u 182 b3g 183 au 184 b3u 185 ag + 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u + 191 b2g 192 au 193 b3g 194 b1u 195 b2g + 196 au 197 b3g 198 b1u 199 b2g 200 au + 201 b3g 202 au 203 b1u + + Time after variat. SCF: 7273.7 + Time prior to 1st pass: 7273.7 + + Grid_pts file = /big_scratch/p2ta-vem.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85597811 + Stack Space remaining (MW): 142.64 142635324 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -2419.3242927966 -9.00D+03 4.89D-11 7297.2 + d= 0,ls=0.0 2 -2419.3242927966 -2.18D-11 3.99D-11 7320.5 + + + Total DFT energy = -2419.324292796589 + One electron energy = -16395.937893877148 + Coulomb energy = 7726.613979208105 + Exchange-Corr. energy = -336.434422671164 + Nuclear repulsion energy = 6581.279899957251 + + COSMO energy = 5.154144586367 + + Numeric. integr. density = 386.000131782860 + + Total iterative time = 46.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 45.0 45.0 + au 6.0 6.0 + b1g 36.0 36.0 + b1u 9.0 9.0 + b2g 9.0 9.0 + b2u 38.0 38.0 + b3g 7.0 7.0 + b3u 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.423205D+01 Symmetry=b1g + MO Center= 2.7D-15, 2.4D-16, -3.1D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025880 20 N s 190 0.025880 21 N s + 672 0.025880 64 N s 686 -0.025880 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423205D+01 Symmetry=b2u + MO Center= -2.7D-15, 4.3D-16, 3.2D-33, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025877 20 N s 190 0.025877 21 N s + 672 -0.025877 64 N s 686 0.025877 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423203D+01 Symmetry=b3u + MO Center= -8.9D-16, 3.1D-16, -3.8D-49, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026056 20 N s 190 -0.026056 21 N s + 672 0.026056 64 N s 686 0.026056 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423203D+01 Symmetry=ag + MO Center= -1.3D-15, 1.6D-16, -4.2D-52, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026045 20 N s 190 -0.026045 21 N s + 672 -0.026045 64 N s 686 -0.026045 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421843D+01 Symmetry=b1g + MO Center= 3.4D-16, 7.4D-17, -8.7D-52, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039243 37 N s 380 0.039243 38 N s + 482 0.039243 47 N s 496 -0.039243 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421842D+01 Symmetry=b2u + MO Center= 2.1D-16, 1.6D-16, -6.3D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038541 37 N s 380 0.038541 38 N s + 482 -0.038541 47 N s 496 0.038541 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421834D+01 Symmetry=b3u + MO Center= -2.7D-16, -4.2D-17, 7.5D-35, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025613 37 N s 380 -0.025613 38 N s + 482 0.025613 47 N s 496 0.025613 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421833D+01 Symmetry=ag + MO Center= -5.6D-16, -1.4D-16, 4.6D-36, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419514D+01 Symmetry=ag + MO Center= -3.6D-15, 1.0D-19, -1.7D-51, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039546 28 N s 598 -0.039546 57 N s + 260 0.027327 28 N s 594 0.027327 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419514D+01 Symmetry=b3u + MO Center= -4.0D-15, -2.8D-20, -6.2D-33, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039535 28 N s 598 0.039535 57 N s + 260 0.027327 28 N s 594 -0.027327 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417068D+01 Symmetry=ag + MO Center= -1.8D-15, 1.3D-19, -4.1D-35, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038304 11 N s 764 -0.038304 74 N s + 94 0.027256 11 N s 760 0.027256 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417068D+01 Symmetry=b3u + MO Center= 6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038305 11 N s 764 0.038305 74 N s + 94 0.027256 11 N s 760 -0.027256 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014144D+01 Symmetry=ag + MO Center= 0.0D+00, 5.6D-17, 1.5D-50, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014144D+01 Symmetry=b3u + MO Center= 5.6D-16, -8.3D-17, 3.6D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014132D+01 Symmetry=b2u + MO Center= -8.9D-16, 2.2D-16, 1.2D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497445 35 C s 347 -0.497445 36 C s + 505 0.497445 49 C s 519 -0.497445 50 C s + 338 -0.028053 35 C s 352 0.028053 36 C s + 510 -0.028053 49 C s 524 0.028053 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014132D+01 Symmetry=b1g + MO Center= -2.4D-15, -1.7D-16, -5.1D-49, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497460 35 C s 347 -0.497460 36 C s + 505 -0.497460 49 C s 519 0.497460 50 C s + 338 -0.028347 35 C s 352 0.028347 36 C s + 510 0.028347 49 C s 524 -0.028347 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014069D+01 Symmetry=b3u + MO Center= 2.0D-16, 4.8D-17, 2.0D-47, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497316 39 C s 403 0.497316 40 C s + 449 -0.497316 45 C s 463 -0.497316 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014063D+01 Symmetry=ag + MO Center= 1.7D-12, -5.2D-09, 3.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.014056D+01 Symmetry=b2u + MO Center= -6.2D-16, 5.2D-09, 9.1D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497428 39 C s 403 -0.497428 40 C s + 449 0.497428 45 C s 463 -0.497428 46 C s + 394 -0.036979 39 C s 408 0.036979 40 C s + 454 -0.036979 45 C s 468 0.036979 46 C s + 424 0.029439 42 C s 438 -0.029439 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.014055D+01 Symmetry=b1g + MO Center= 5.0D-16, -6.9D-17, -5.2D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497443 39 C s 403 -0.497443 40 C s + 449 -0.497443 45 C s 463 0.497443 46 C s + 396 -0.028029 39 C py 410 -0.028029 40 C py + 456 0.028029 45 C py 470 0.028029 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=b2u + MO Center= -1.7D-15, -7.0D-14, 1.5D-27, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=b1g + MO Center= -1.7D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013896D+01 Symmetry=b3u + MO Center= 4.6D-13, 2.3D-16, -8.0D-28, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013896D+01 Symmetry=ag + MO Center= 3.9D-15, -5.2D-16, 1.2D-36, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013281D+01 Symmetry=b2u + MO Center= 8.8D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013281D+01 Symmetry=b1g + MO Center= -2.9D-16, -3.5D-16, -2.1D-29, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=b3u + MO Center= 1.1D-13, 8.7D-17, 6.2D-30, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497290 14 C s 125 0.497290 15 C s + 727 -0.497290 70 C s 741 -0.497290 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=ag + MO Center= 7.1D-16, -1.5D-16, 6.8D-38, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497290 14 C s 125 0.497290 15 C s + 727 0.497290 70 C s 741 0.497290 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013122D+01 Symmetry=b3u + MO Center= -1.2D-12, 2.9D-18, 7.7D-28, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013122D+01 Symmetry=ag + MO Center= 4.0D-15, 7.9D-17, 4.4D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497280 31 C s 315 0.497280 32 C s + 537 0.497280 53 C s 551 0.497280 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013121D+01 Symmetry=b2u + MO Center= -2.2D-15, 1.4D-13, 2.7D-28, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013121D+01 Symmetry=b1g + MO Center= 3.1D-15, -1.3D-18, 4.4D-29, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=ag + MO Center= 9.1D-15, 6.1D-17, 3.7D-39, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b3u + MO Center= 1.1D-14, 1.3D-16, 4.3D-30, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b2u + MO Center= 4.4D-15, 1.8D-16, 5.3D-30, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 0.497333 77 C s 815 -0.497333 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b1g + MO Center= 4.2D-15, -1.8D-17, 7.8D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 -0.497333 77 C s 815 0.497333 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b2u + MO Center= 6.6D-16, 2.2D-16, -9.3D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b1g + MO Center= 2.0D-15, 1.6D-17, -4.5D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=ag + MO Center= -6.6D-15, -2.1D-16, 9.5D-39, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b3u + MO Center= 5.1D-15, -3.6D-18, 1.9D-29, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.009974D+01 Symmetry=b2u + MO Center= -1.0D-20, 3.3D-14, -1.8D-28, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029055 42 C s 434 -0.029055 43 C s + 424 -0.028739 42 C s 438 0.028739 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.009971D+01 Symmetry=ag + MO Center= 7.1D-20, 2.6D-17, 3.2D-33, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028572 42 C s 434 0.028572 43 C s + 424 -0.027292 42 C s 438 -0.027292 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b1g + MO Center= -4.0D-15, -6.7D-16, -2.0D-29, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b2u + MO Center= 2.2D-15, 1.3D-15, -2.7D-28, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b3u + MO Center= 0.0D+00, 1.0D-16, 2.7D-29, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=ag + MO Center= -3.1D-15, 9.7D-16, -1.4D-31, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b1g + MO Center= -4.7D-15, -4.3D-16, 3.2D-31, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 -0.496153 68 C s 713 0.496153 69 C s + 199 0.034840 22 C s 213 -0.034840 23 C s + 639 -0.034840 62 C s 653 0.034840 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b2u + MO Center= 1.4D-16, 1.6D-16, 7.4D-31, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 0.496153 68 C s 713 -0.496153 69 C s + 199 0.034842 22 C s 213 -0.034842 23 C s + 639 0.034842 62 C s 653 -0.034842 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b3u + MO Center= 2.7D-15, -8.1D-16, -2.1D-30, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496159 16 C s 153 0.496159 17 C s + 699 -0.496159 68 C s 713 -0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 -0.034740 62 C s 653 -0.034740 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=ag + MO Center= -1.1D-15, 9.1D-16, 1.2D-38, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496159 16 C s 153 0.496159 17 C s + 699 0.496159 68 C s 713 0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 0.034740 62 C s 653 0.034740 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009129D+01 Symmetry=b2u + MO Center= -3.5D-15, 1.3D-16, -3.7D-31, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 0.496158 62 C s 653 -0.496158 63 C s + 139 -0.034930 16 C s 153 0.034930 17 C s + 699 -0.034930 68 C s 713 0.034930 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009129D+01 Symmetry=b1g + MO Center= 2.5D-15, 1.9D-16, -2.3D-30, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 -0.496158 62 C s 653 0.496158 63 C s + 139 -0.034928 16 C s 153 0.034928 17 C s + 699 0.034928 68 C s 713 -0.034928 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009128D+01 Symmetry=b3u + MO Center= -1.6D-15, -9.1D-16, 3.0D-30, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496164 22 C s 213 0.496164 23 C s + 639 -0.496164 62 C s 653 -0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 0.034829 68 C s 713 0.034829 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009128D+01 Symmetry=ag + MO Center= 3.2D-15, 9.9D-16, -6.1D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496164 22 C s 213 0.496164 23 C s + 639 0.496164 62 C s 653 0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 -0.034829 68 C s 713 -0.034829 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007808D+01 Symmetry=ag + MO Center= 1.6D-15, 6.5D-17, -3.7D-34, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007808D+01 Symmetry=b3u + MO Center= 4.1D-15, 4.2D-20, 7.3D-32, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007761D+01 Symmetry=b1g + MO Center= 6.0D-16, -2.8D-17, -4.4D-31, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 0.026716 81 C s 852 -0.026716 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007761D+01 Symmetry=b2u + MO Center= -3.5D-15, -2.8D-16, 2.6D-31, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 -0.026716 81 C s 852 0.026716 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.110488D+00 Symmetry=ag + MO Center= 4.4D-16, 4.2D-17, -4.5D-29, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.134249 37 N s 380 0.134249 38 N s + 482 0.134249 47 N s 496 0.134249 48 N s + 362 0.128707 37 N s 376 0.128707 38 N s + 478 0.128707 47 N s 492 0.128707 48 N s + 334 0.113211 35 C s 348 0.113211 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.106839D+00 Symmetry=b3u + MO Center= 1.8D-14, -6.9D-18, 3.8D-27, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.137599 37 N s 380 0.137599 38 N s + 482 -0.137599 47 N s 496 -0.137599 48 N s + 362 0.122383 37 N s 376 0.122383 38 N s + 478 -0.122383 47 N s 492 -0.122383 48 N s + 334 0.114632 35 C s 348 0.114632 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.097965D+00 Symmetry=ag + MO Center= -3.4D-16, -8.2D-17, -5.0D-29, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.180553 20 N s 190 0.180553 21 N s + 672 0.180553 64 N s 686 0.180553 65 N s + 172 0.155727 20 N s 186 0.155727 21 N s + 668 0.155727 64 N s 682 0.155727 65 N s + 228 0.082790 24 C s 242 0.082790 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.097455D+00 Symmetry=b3u + MO Center= 1.6D-15, -3.8D-17, 3.8D-28, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.175680 20 N s 190 0.175680 21 N s + 672 -0.175680 64 N s 686 -0.175680 65 N s + 172 0.151297 20 N s 186 0.151297 21 N s + 668 -0.151297 64 N s 682 -0.151297 65 N s + 112 0.080374 14 C s 126 0.080374 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.096693D+00 Symmetry=b2u + MO Center= -1.3D-15, -6.5D-17, 8.3D-25, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188962 20 N s 190 -0.188962 21 N s + 672 0.188962 64 N s 686 -0.188962 65 N s + 172 0.161708 20 N s 186 -0.161708 21 N s + 668 0.161708 64 N s 682 -0.161708 65 N s + 228 0.087236 24 C s 242 -0.087236 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.096693D+00 Symmetry=b1g + MO Center= 2.4D-15, 5.7D-17, -3.0D-30, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188978 20 N s 190 -0.188978 21 N s + 672 -0.188978 64 N s 686 0.188978 65 N s + 172 0.161707 20 N s 186 -0.161707 21 N s + 668 -0.161707 64 N s 682 0.161707 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.058696D+00 Symmetry=ag + MO Center= -1.8D-15, -2.1D-17, -9.1D-29, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.201754 28 N s 598 0.201754 57 N s + 260 0.185515 28 N s 594 0.185515 57 N s + 302 0.114000 31 C s 316 0.114000 32 C s + 538 0.114000 53 C s 552 0.114000 54 C s + 259 -0.093722 28 N s 593 -0.093722 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.054695D+00 Symmetry=b3u + MO Center= -7.8D-15, 4.0D-17, -2.2D-23, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.190180 28 N s 598 -0.190180 57 N s + 260 0.177467 28 N s 594 -0.177467 57 N s + 302 0.106198 31 C s 316 0.106198 32 C s + 538 -0.106198 53 C s 552 -0.106198 54 C s + 259 -0.089448 28 N s 593 0.089448 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.050438D+00 Symmetry=ag + MO Center= -1.8D-15, 2.1D-17, -8.1D-30, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.199778 11 N s 764 0.199778 74 N s + 94 0.192821 11 N s 760 0.192821 74 N s + 38 0.129129 7 C s 52 0.129129 8 C s + 802 0.129129 77 C s 816 0.129129 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.050254D+00 Symmetry=b3u + MO Center= -4.0D-15, -5.7D-17, -2.8D-28, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.189776 11 N s 764 -0.189776 74 N s + 94 0.182919 11 N s 760 -0.182919 74 N s + 38 0.122331 7 C s 52 0.122331 8 C s + 802 -0.122331 77 C s 816 -0.122331 78 C s + 93 -0.092537 11 N s 759 0.092537 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.033458D+00 Symmetry=b2u + MO Center= -8.9D-09, 2.1D-12, 4.0D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.202358 37 N s 380 -0.202358 38 N s + 482 0.202358 47 N s 496 -0.202358 48 N s + 362 0.184061 37 N s 376 -0.184061 38 N s + 478 0.184061 47 N s 492 -0.184061 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.029808D+00 Symmetry=b1g + MO Center= 8.9D-09, 2.1D-12, 3.8D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.215436 37 N s 380 -0.215436 38 N s + 482 -0.215436 47 N s 496 0.215436 48 N s + 362 0.187588 37 N s 376 -0.187588 38 N s + 478 -0.187588 47 N s 492 0.187588 48 N s + 361 -0.093076 37 N s 375 0.093076 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.637195D-01 Symmetry=ag + MO Center= -8.3D-16, 7.5D-13, -2.7D-25, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.160017 42 C s 434 0.160017 43 C s + 390 0.125765 39 C s 404 0.125765 40 C s + 450 0.125765 45 C s 464 0.125765 46 C s + 424 0.099456 42 C s 438 0.099456 43 C s + 334 -0.088986 35 C s 348 -0.088986 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.340035D-01 Symmetry=b2u + MO Center= -9.0D-09, 4.4D-10, 3.6D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.103225 29 C s 288 -0.103225 30 C s + 566 0.103225 55 C s 580 -0.103225 56 C s + 66 -0.089438 9 C s 80 0.089438 10 C s + 774 -0.089438 75 C s 788 0.089438 76 C s + 228 0.084719 24 C s 242 -0.084719 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.333623D-01 Symmetry=b1g + MO Center= 9.2D-09, 1.6D-16, -2.0D-23, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.101974 29 C s 288 -0.101974 30 C s + 566 -0.101974 55 C s 580 0.101974 56 C s + 66 -0.092487 9 C s 80 0.092487 10 C s + 774 0.092487 75 C s 788 -0.092487 76 C s + 228 0.086017 24 C s 242 -0.086017 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.103194D-01 Symmetry=b3u + MO Center= -1.0D-15, -2.0D-12, 3.1D-25, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.106679 14 C s 126 0.106679 15 C s + 228 -0.107197 24 C s 242 -0.107197 25 C s + 612 0.107197 60 C s 626 0.107197 61 C s + 728 -0.106679 70 C s 742 -0.106679 71 C s + 274 -0.094464 29 C s 288 -0.094464 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.101571D-01 Symmetry=ag + MO Center= 1.2D-15, -4.2D-10, 2.0D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -0.107911 24 C s 242 -0.107911 25 C s + 612 -0.107911 60 C s 626 -0.107911 61 C s + 112 0.105769 14 C s 126 0.105769 15 C s + 728 0.105769 70 C s 742 0.105769 71 C s + 274 -0.095084 29 C s 288 -0.095084 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.048545D-01 Symmetry=b2u + MO Center= 1.0D-08, -6.6D-10, -2.0D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.099425 9 C s 80 -0.099425 10 C s + 774 0.099425 75 C s 788 -0.099425 76 C s + 38 0.089461 7 C s 52 -0.089461 8 C s + 302 0.089897 31 C s 316 -0.089897 32 C s + 538 0.089897 53 C s 552 -0.089897 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.030038D-01 Symmetry=b1g + MO Center= -1.1D-08, 7.2D-17, 4.6D-23, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.088659 9 C s 80 -0.088659 10 C s + 774 -0.088659 75 C s 788 0.088659 76 C s + 302 0.085664 31 C s 316 -0.085664 32 C s + 538 -0.085664 53 C s 552 0.085664 54 C s + 38 0.084015 7 C s 52 -0.084015 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.023843D-01 Symmetry=b3u + MO Center= -3.3D-15, 4.5D-14, -1.1D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.130562 20 N s 190 0.130562 21 N s + 672 -0.130562 64 N s 686 -0.130562 65 N s + 140 -0.117886 16 C s 154 -0.117886 17 C s + 200 -0.117737 22 C s 214 -0.117737 23 C s + 640 0.117737 62 C s 654 0.117737 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.019346D-01 Symmetry=ag + MO Center= -1.5D-15, 8.9D-10, -7.0D-23, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.133294 20 N s 190 0.133294 21 N s + 672 0.133294 64 N s 686 0.133294 65 N s + 140 -0.120769 16 C s 154 -0.120769 17 C s + 700 -0.120769 68 C s 714 -0.120769 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-8.996556D-01 Symmetry=b2u + MO Center= 1.8D-11, 3.7D-16, 1.7D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.141178 20 N s 190 -0.141178 21 N s + 672 0.141178 64 N s 686 -0.141178 65 N s + 172 0.116592 20 N s 186 -0.116592 21 N s + 668 0.116592 64 N s 682 -0.116592 65 N s + 140 -0.113331 16 C s 154 0.113331 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.990336D-01 Symmetry=b1g + MO Center= -3.6D-10, 2.6D-16, -1.3D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.139334 20 N s 190 -0.139334 21 N s + 672 -0.139334 64 N s 686 0.139334 65 N s + 172 0.114825 20 N s 186 -0.114825 21 N s + 668 -0.114825 64 N s 682 0.114825 65 N s + 140 -0.098709 16 C s 154 0.098709 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.826966D-01 Symmetry=b3u + MO Center= -2.5D-09, -2.4D-11, 4.4D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 390 0.143968 39 C s 404 0.143968 40 C s + 450 -0.143968 45 C s 464 -0.143968 46 C s + 264 0.136336 28 N s 598 -0.136336 57 N s + 334 -0.134411 35 C s 348 -0.134411 36 C s + 506 0.134411 49 C s 520 0.134411 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.717221D-01 Symmetry=b2u + MO Center= 6.7D-12, 1.1D-14, -6.2D-25, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.204173 42 C s 434 -0.204173 43 C s + 424 0.171613 42 C s 438 -0.171613 43 C s + 419 -0.108842 42 C s 433 0.108842 43 C s + 390 0.095402 39 C s 404 -0.095402 40 C s + 450 0.095402 45 C s 464 -0.095402 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.649652D-01 Symmetry=ag + MO Center= -4.3D-11, -1.9D-11, -2.2D-23, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178427 3 C s 20 0.178427 4 C s + 834 0.178427 81 C s 848 0.178427 82 C s + 98 -0.176364 11 N s 764 -0.176364 74 N s + 94 -0.158168 11 N s 760 -0.158168 74 N s + 10 0.143413 3 C s 24 0.143413 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.649432D-01 Symmetry=b3u + MO Center= 1.1D-15, -6.5D-14, 2.6D-26, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178320 3 C s 20 0.178320 4 C s + 834 -0.178320 81 C s 848 -0.178320 82 C s + 98 -0.176671 11 N s 764 0.176671 74 N s + 94 -0.158394 11 N s 760 0.158394 74 N s + 10 0.143381 3 C s 24 0.143381 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.553066D-01 Symmetry=ag + MO Center= 3.7D-11, -2.3D-10, 1.3D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.121435 9 C s 80 0.121435 10 C s + 774 0.121435 75 C s 788 0.121435 76 C s + 274 0.120767 29 C s 288 0.120767 30 C s + 566 0.120767 55 C s 580 0.120767 56 C s + 70 0.082105 9 C s 84 0.082105 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.550338D-01 Symmetry=b3u + MO Center= -2.0D-15, -1.2D-12, 4.9D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.122784 9 C s 80 0.122784 10 C s + 774 -0.122784 75 C s 788 -0.122784 76 C s + 274 0.120104 29 C s 288 0.120104 30 C s + 566 -0.120104 55 C s 580 -0.120104 56 C s + 70 0.083339 9 C s 84 0.083339 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.350109D-01 Symmetry=b1g + MO Center= 6.1D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 0.094862 24 C s 242 -0.094862 25 C s + 612 -0.094862 60 C s 626 0.094862 61 C s + 38 0.093218 7 C s 52 -0.093218 8 C s + 802 -0.093218 77 C s 816 0.093218 78 C s + 302 -0.090315 31 C s 316 0.090315 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.284144D-01 Symmetry=b2u + MO Center= -6.0D-09, 6.8D-17, -7.9D-24, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 -0.095514 31 C s 316 0.095514 32 C s + 538 -0.095514 53 C s 552 0.095514 54 C s + 38 0.093479 7 C s 52 -0.093479 8 C s + 802 0.093479 77 C s 816 -0.093479 78 C s + 112 -0.088073 14 C s 126 0.088073 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.276230D-01 Symmetry=ag + MO Center= 2.6D-09, -9.6D-12, -1.2D-22, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.166043 28 N s 598 0.166043 57 N s + 260 0.147421 28 N s 594 0.147421 57 N s + 334 -0.126311 35 C s 348 -0.126311 36 C s + 506 -0.126311 49 C s 520 -0.126311 50 C s + 338 -0.118146 35 C s 352 -0.118146 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.798875D-01 Symmetry=b1g + MO Center= -8.2D-12, 1.0D-11, -2.6D-25, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.121844 37 N px 377 -0.121844 38 N px + 479 0.121844 47 N px 493 -0.121844 48 N px + 421 -0.097709 42 C px 435 0.097709 43 C px + 390 0.094929 39 C s 404 -0.094929 40 C s + 450 -0.094929 45 C s 464 0.094929 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.763458D-01 Symmetry=b3u + MO Center= -1.0D-15, 8.2D-11, -9.7D-24, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.144038 28 N s 598 -0.144038 57 N s + 366 0.121259 37 N s 380 0.121259 38 N s + 482 -0.121259 47 N s 496 -0.121259 48 N s + 260 0.118977 28 N s 594 -0.118977 57 N s + 390 -0.116944 39 C s 404 -0.116944 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.734067D-01 Symmetry=ag + MO Center= -2.3D-12, -8.2D-13, -4.5D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079399 31 C py 318 0.079399 32 C py + 540 -0.079399 53 C py 554 0.079399 54 C py + 228 -0.078687 24 C s 242 -0.078687 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.730586D-01 Symmetry=b3u + MO Center= 1.6D-15, 2.9D-11, 8.3D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.086705 35 C py 350 -0.086705 36 C py + 508 -0.086705 49 C py 522 0.086705 50 C py + 66 0.075235 9 C s 80 0.075235 10 C s + 228 0.075382 24 C s 242 0.075382 25 C s + 612 -0.075382 60 C s 626 -0.075382 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.624811D-01 Symmetry=b2u + MO Center= 2.1D-10, 3.7D-16, -5.0D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 0.080855 31 C s 316 -0.080855 32 C s + 538 0.080855 53 C s 552 -0.080855 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075209 24 C px 243 0.075209 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.466283D-01 Symmetry=b1g + MO Center= -8.0D-12, -1.2D-11, -4.2D-27, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.103846 28 N py 596 -0.103846 57 N py + 363 -0.100792 37 N px 377 0.100792 38 N px + 479 -0.100792 47 N px 493 0.100792 48 N px + 421 0.095572 42 C px 435 -0.095572 43 C px + 302 -0.085633 31 C s 316 0.085633 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.298483D-01 Symmetry=ag + MO Center= -5.6D-11, -6.1D-12, 4.3D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174939 39 C py 406 -0.174939 40 C py + 452 0.174939 45 C py 466 -0.174939 46 C py + 420 -0.159728 42 C s 434 -0.159728 43 C s + 424 -0.119483 42 C s 438 -0.119483 43 C s + 417 -0.100723 41 H s 447 -0.100723 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.105596D-01 Symmetry=ag + MO Center= -1.4D-12, -4.9D-12, -9.0D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160586 20 N py 188 -0.160586 21 N py + 670 0.160586 64 N py 684 -0.160586 65 N py + 167 0.094998 18 H s 169 0.094998 19 H s + 695 0.094998 66 H s 697 0.094998 67 H s + 142 -0.079443 16 C py 156 0.079443 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.101534D-01 Symmetry=b3u + MO Center= 1.6D-15, -5.4D-13, -1.7D-25, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158777 20 N py 188 -0.158777 21 N py + 670 -0.158777 64 N py 684 0.158777 65 N py + 167 0.094449 18 H s 169 0.094449 19 H s + 695 -0.094449 66 H s 697 -0.094449 67 H s + 142 -0.080140 16 C py 156 0.080140 17 C py + + Vector 100 Occ=2.000000D+00 E=-7.067379D-01 Symmetry=b2u + MO Center= -3.5D-12, 1.8D-15, -5.2D-25, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091128 16 C s 154 0.091128 17 C s + 230 -0.090978 24 C py 244 -0.090978 25 C py + 614 -0.090978 60 C py 628 -0.090978 61 C py + 700 -0.091128 68 C s 714 0.091128 69 C s + 424 0.085241 42 C s 438 -0.085241 43 C s + + Vector 101 Occ=2.000000D+00 E=-7.025622D-01 Symmetry=b1g + MO Center= 9.7D-13, 4.9D-12, -8.0D-24, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121710 20 N py 188 0.121710 21 N py + 670 -0.121710 64 N py 684 -0.121710 65 N py + 200 0.102306 22 C s 214 -0.102306 23 C s + 640 -0.102306 62 C s 654 0.102306 63 C s + 204 0.086208 22 C s 218 -0.086208 23 C s + + Vector 102 Occ=2.000000D+00 E=-7.017101D-01 Symmetry=b2u + MO Center= -6.7D-12, 3.6D-16, 4.7D-24, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161891 20 N py 188 0.161891 21 N py + 670 0.161891 64 N py 684 0.161891 65 N py + 178 0.096595 20 N py 192 0.096595 21 N py + 674 0.096595 64 N py 688 0.096595 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s + + Vector 103 Occ=2.000000D+00 E=-6.952353D-01 Symmetry=b3u + MO Center= 1.1D-16, -1.3D-11, 8.5D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112231 20 N px 187 0.112231 21 N px + 669 0.112231 64 N px 683 0.112231 65 N px + 230 0.093967 24 C py 244 -0.093967 25 C py + 614 -0.093967 60 C py 628 0.093967 61 C py + 114 -0.090154 14 C py 128 0.090154 15 C py + + Vector 104 Occ=2.000000D+00 E=-6.951394D-01 Symmetry=b1g + MO Center= 6.8D-12, -1.6D-13, 2.0D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122171 20 N py 188 0.122171 21 N py + 670 -0.122171 64 N py 684 -0.122171 65 N py + 173 0.098047 20 N px 187 -0.098047 21 N px + 669 0.098047 64 N px 683 -0.098047 65 N px + 140 0.094497 16 C s 154 -0.094497 17 C s + + Vector 105 Occ=2.000000D+00 E=-6.926195D-01 Symmetry=ag + MO Center= -6.5D-12, 1.5D-12, 8.7D-25, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146821 20 N px 187 0.146821 21 N px + 669 -0.146821 64 N px 683 -0.146821 65 N px + 230 0.108881 24 C py 244 -0.108881 25 C py + 614 0.108881 60 C py 628 -0.108881 61 C py + 114 -0.105199 14 C py 128 0.105199 15 C py + + Vector 106 Occ=2.000000D+00 E=-6.883318D-01 Symmetry=b3u + MO Center= -1.3D-08, -1.0D-09, -2.0D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101229 24 C px 243 0.101229 25 C px + 613 0.101229 60 C px 627 0.101229 61 C px + 67 0.089642 9 C px 81 0.089642 10 C px + 775 0.089642 75 C px 789 0.089642 76 C px + 173 -0.088884 20 N px 187 -0.088884 21 N px + + Vector 107 Occ=2.000000D+00 E=-6.870127D-01 Symmetry=b2u + MO Center= 4.9D-13, 1.0D-16, 8.8D-25, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.138900 29 C s 292 -0.138900 30 C s + 570 0.138900 55 C s 584 -0.138900 56 C s + 173 -0.134911 20 N px 187 0.134911 21 N px + 669 0.134911 64 N px 683 -0.134911 65 N px + 70 -0.124610 9 C s 84 0.124610 10 C s + + Vector 108 Occ=2.000000D+00 E=-6.857235D-01 Symmetry=b1g + MO Center= 1.9D-11, 8.9D-10, -1.6D-22, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.144863 29 C s 292 -0.144863 30 C s + 570 -0.144863 55 C s 584 0.144863 56 C s + 262 0.126380 28 N py 596 -0.126380 57 N py + 70 -0.125559 9 C s 84 0.125559 10 C s + 778 0.125559 75 C s 792 -0.125559 76 C s + + Vector 109 Occ=2.000000D+00 E=-6.839779D-01 Symmetry=ag + MO Center= 1.3D-08, 2.2D-12, 6.0D-23, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097839 35 C py 350 -0.097839 36 C py + 508 0.097839 49 C py 522 -0.097839 50 C py + 229 0.095420 24 C px 243 0.095420 25 C px + 613 -0.095420 60 C px 627 -0.095420 61 C px + 174 0.081364 20 N py 188 -0.081364 21 N py + + Vector 110 Occ=2.000000D+00 E=-6.747462D-01 Symmetry=b2u + MO Center= -1.4D-09, -1.0D-10, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151607 28 N py 596 0.151607 57 N py + 424 0.148540 42 C s 438 -0.148540 43 C s + 363 -0.125871 37 N px 377 0.125871 38 N px + 479 0.125871 47 N px 493 -0.125871 48 N px + 303 0.091501 31 C px 317 -0.091501 32 C px + + Vector 111 Occ=2.000000D+00 E=-6.647249D-01 Symmetry=ag + MO Center= -7.3D-10, 1.1D-10, -8.5D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201344 37 N px 377 0.201344 38 N px + 479 -0.201344 47 N px 493 -0.201344 48 N px + 391 -0.136823 39 C px 405 -0.136823 40 C px + 451 0.136823 45 C px 465 0.136823 46 C px + 335 -0.118739 35 C px 349 -0.118739 36 C px + + Vector 112 Occ=2.000000D+00 E=-6.569363D-01 Symmetry=b1g + MO Center= 1.4D-09, 3.4D-10, -8.4D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182438 11 N py 762 -0.182438 74 N py + 39 -0.125635 7 C px 53 0.125635 8 C px + 803 -0.125635 77 C px 817 0.125635 78 C px + 6 0.094440 3 C s 20 -0.094440 4 C s + 834 -0.094440 81 C s 848 0.094440 82 C s + + Vector 113 Occ=2.000000D+00 E=-6.557334D-01 Symmetry=b2u + MO Center= -4.7D-12, 3.1D-11, 5.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173444 11 N py 762 0.173444 74 N py + 39 -0.120588 7 C px 53 0.120588 8 C px + 803 0.120588 77 C px 817 -0.120588 78 C px + 6 0.092928 3 C s 20 -0.092928 4 C s + 834 0.092928 81 C s 848 -0.092928 82 C s + + Vector 114 Occ=2.000000D+00 E=-6.518109D-01 Symmetry=b3u + MO Center= 5.4D-11, -3.7D-12, -1.3D-22, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.188017 39 C py 406 -0.188017 40 C py + 452 -0.188017 45 C py 466 0.188017 46 C py + 366 -0.105785 37 N s 380 -0.105785 38 N s + 482 0.105785 47 N s 496 0.105785 48 N s + 421 0.104360 42 C px 435 0.104360 43 C px + + Vector 115 Occ=2.000000D+00 E=-6.231311D-01 Symmetry=b1g + MO Center= -1.6D-10, -1.4D-10, -1.0D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186282 28 N py 596 -0.186282 57 N py + 303 0.143312 31 C px 317 -0.143312 32 C px + 539 0.143312 53 C px 553 -0.143312 54 C px + 421 -0.106027 42 C px 435 0.106027 43 C px + 275 0.097270 29 C px 289 -0.097270 30 C px + + Vector 116 Occ=2.000000D+00 E=-6.228897D-01 Symmetry=ag + MO Center= 4.3D-10, 2.0D-11, 1.2D-23, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122745 3 C px 21 0.122745 4 C px + 835 -0.122745 81 C px 849 -0.122745 82 C px + 98 -0.107033 11 N s 764 -0.107033 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px + + Vector 117 Occ=2.000000D+00 E=-6.223079D-01 Symmetry=b3u + MO Center= 1.0D-09, 2.6D-12, -3.7D-23, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118785 3 C px 21 0.118785 4 C px + 835 0.118785 81 C px 849 0.118785 82 C px + 336 0.108642 35 C py 350 -0.108642 36 C py + 508 -0.108642 49 C py 522 0.108642 50 C py + 98 -0.102645 11 N s 764 0.102645 74 N s + + Vector 118 Occ=2.000000D+00 E=-6.095108D-01 Symmetry=b3u + MO Center= 1.9D-11, -6.4D-13, 1.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152805 3 C px 21 0.152805 4 C px + 835 0.152805 81 C px 849 0.152805 82 C px + 98 -0.089943 11 N s 764 0.089943 74 N s + 1 -0.088418 1 H s 3 -0.088418 2 H s + 861 0.088418 83 H s 863 0.088418 84 H s + + Vector 119 Occ=2.000000D+00 E=-6.091917D-01 Symmetry=ag + MO Center= -7.2D-12, 3.5D-13, 6.5D-22, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151365 3 C px 21 0.151365 4 C px + 835 -0.151365 81 C px 849 -0.151365 82 C px + 68 -0.093452 9 C py 82 0.093452 10 C py + 776 -0.093452 75 C py 790 0.093452 76 C py + 1 -0.088400 1 H s 3 -0.088400 2 H s + + Vector 120 Occ=2.000000D+00 E=-6.074113D-01 Symmetry=b2u + MO Center= -1.0D-10, 3.0D-10, -2.6D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133777 28 N py 596 0.133777 57 N py + 275 0.121549 29 C px 289 -0.121549 30 C px + 567 -0.121549 55 C px 581 0.121549 56 C px + 70 0.114718 9 C s 84 -0.114718 10 C s + 778 0.114718 75 C s 792 -0.114718 76 C s + + Vector 121 Occ=2.000000D+00 E=-5.883254D-01 Symmetry=b1g + MO Center= 5.1D-10, -7.6D-11, -1.2D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121403 29 C s 292 -0.121403 30 C s + 570 -0.121403 55 C s 584 0.121403 56 C s + 338 -0.116748 35 C s 352 0.116748 36 C s + 510 0.116748 49 C s 524 -0.116748 50 C s + 421 0.111097 42 C px 435 -0.111097 43 C px + + Vector 122 Occ=2.000000D+00 E=-5.880566D-01 Symmetry=b3u + MO Center= 2.7D-10, 3.5D-13, 3.3D-23, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131019 39 C px 405 -0.131019 40 C px + 451 -0.131019 45 C px 465 -0.131019 46 C px + 363 0.127561 37 N px 377 0.127561 38 N px + 479 0.127561 47 N px 493 0.127561 48 N px + 276 0.124287 29 C py 290 -0.124287 30 C py + + Vector 123 Occ=2.000000D+00 E=-5.868032D-01 Symmetry=b1u + MO Center= -2.3D-10, -7.1D-12, -3.3D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141519 37 N pz 379 0.141519 38 N pz + 481 0.141519 47 N pz 495 0.141519 48 N pz + 337 0.140482 35 C pz 351 0.140482 36 C pz + 509 0.140482 49 C pz 523 0.140482 50 C pz + 393 0.130427 39 C pz 407 0.130427 40 C pz + + Vector 124 Occ=2.000000D+00 E=-5.860710D-01 Symmetry=ag + MO Center= 1.1D-09, 7.6D-11, 4.7D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140415 29 C py 290 -0.140415 30 C py + 568 0.140415 55 C py 582 -0.140415 56 C py + 304 -0.110534 31 C py 318 0.110534 32 C py + 424 0.110512 42 C s 438 0.110512 43 C s + 540 -0.110534 53 C py 554 0.110534 54 C py + + Vector 125 Occ=2.000000D+00 E=-5.761484D-01 Symmetry=b2g + MO Center= 2.7D-10, 1.7D-17, -1.4D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153389 35 C pz 351 0.153389 36 C pz + 509 -0.153389 49 C pz 523 -0.153389 50 C pz + 365 0.129895 37 N pz 379 0.129895 38 N pz + 481 -0.129895 47 N pz 495 -0.129895 48 N pz + 263 0.115282 28 N pz 305 0.114866 31 C pz + + Vector 126 Occ=2.000000D+00 E=-5.631686D-01 Symmetry=b2u + MO Center= -2.9D-13, 8.1D-11, 2.7D-23, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149929 42 C s 438 -0.149929 43 C s + 335 0.135329 35 C px 349 -0.135329 36 C px + 507 -0.135329 49 C px 521 0.135329 50 C px + 303 -0.130301 31 C px 317 0.130301 32 C px + 539 0.130301 53 C px 553 -0.130301 54 C px + + Vector 127 Occ=2.000000D+00 E=-5.610870D-01 Symmetry=b3u + MO Center= 1.7D-10, 3.2D-13, 3.0D-23, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096265 16 C py 156 0.096265 17 C py + 702 0.096265 68 C py 716 -0.096265 69 C py + 67 0.092835 9 C px 81 0.092835 10 C px + 275 -0.092884 29 C px 289 -0.092884 30 C px + 567 -0.092884 55 C px 581 -0.092884 56 C px + + Vector 128 Occ=2.000000D+00 E=-5.604680D-01 Symmetry=ag + MO Center= 1.9D-11, -2.1D-10, 3.9D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113256 16 C py 156 -0.113256 17 C py + 702 0.113256 68 C py 716 -0.113256 69 C py + 174 0.095584 20 N py 188 -0.095584 21 N py + 670 0.095584 64 N py 684 -0.095584 65 N py + 114 -0.091983 14 C py 128 0.091983 15 C py + + Vector 129 Occ=2.000000D+00 E=-5.562277D-01 Symmetry=b1u + MO Center= 3.3D-16, -4.1D-17, -2.9D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152139 20 N pz 189 0.152139 21 N pz + 671 0.152139 64 N pz 685 0.152139 65 N pz + 115 0.110302 14 C pz 129 0.110302 15 C pz + 731 0.110302 70 C pz 745 0.110302 71 C pz + 231 0.105824 24 C pz 245 0.105824 25 C pz + + Vector 130 Occ=2.000000D+00 E=-5.530658D-01 Symmetry=b2g + MO Center= -8.9D-12, -1.5D-17, 4.7D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148946 20 N pz 189 0.148946 21 N pz + 671 -0.148946 64 N pz 685 -0.148946 65 N pz + 115 0.112189 14 C pz 129 0.112189 15 C pz + 731 -0.112189 70 C pz 745 -0.112189 71 C pz + 231 0.096573 24 C pz 245 0.096573 25 C pz + + Vector 131 Occ=2.000000D+00 E=-5.512665D-01 Symmetry=b3g + MO Center= -1.4D-15, 3.6D-12, -8.9D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172808 20 N pz 189 -0.172808 21 N pz + 671 0.172808 64 N pz 685 -0.172808 65 N pz + 231 0.123564 24 C pz 245 -0.123564 25 C pz + 615 0.123564 60 C pz 629 -0.123564 61 C pz + 115 0.120616 14 C pz 129 -0.120616 15 C pz + + Vector 132 Occ=2.000000D+00 E=-5.512617D-01 Symmetry=au + MO Center= 9.4D-16, 9.0D-17, 6.0D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172837 20 N pz 189 -0.172837 21 N pz + 671 -0.172837 64 N pz 685 0.172837 65 N pz + 231 0.123572 24 C pz 245 -0.123572 25 C pz + 615 -0.123572 60 C pz 629 0.123572 61 C pz + 115 0.120640 14 C pz 129 -0.120640 15 C pz + + Vector 133 Occ=2.000000D+00 E=-5.498062D-01 Symmetry=b3u + MO Center= -9.5D-10, 6.6D-14, 2.3D-22, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178163 42 C px 435 0.178163 43 C px + 391 -0.135780 39 C px 405 -0.135780 40 C px + 451 -0.135780 45 C px 465 -0.135780 46 C px + 338 -0.100018 35 C s 352 -0.100018 36 C s + 510 0.100018 49 C s 524 0.100018 50 C s + + Vector 134 Occ=2.000000D+00 E=-5.473337D-01 Symmetry=b1g + MO Center= -1.1D-10, 8.3D-12, -3.1D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121650 20 N py 188 0.121650 21 N py + 670 -0.121650 64 N py 684 -0.121650 65 N py + 202 0.112108 22 C py 216 0.112108 23 C py + 642 -0.112108 62 C py 656 -0.112108 63 C py + 67 -0.102543 9 C px 81 0.102543 10 C px + + Vector 135 Occ=2.000000D+00 E=-5.472908D-01 Symmetry=b2u + MO Center= -2.8D-13, -5.5D-11, -1.1D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.124134 20 N py 188 0.124134 21 N py + 670 0.124134 64 N py 684 0.124134 65 N py + 202 0.113430 22 C py 216 0.113430 23 C py + 642 0.113430 62 C py 656 0.113430 63 C py + 230 -0.096402 24 C py 244 -0.096402 25 C py + + Vector 136 Occ=2.000000D+00 E=-5.468657D-01 Symmetry=b2u + MO Center= -2.1D-13, 2.1D-11, -1.4D-24, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312985 42 C py 436 0.312985 43 C py + 417 -0.184609 41 H s 447 0.184609 44 H s + 418 -0.156964 41 H s 448 0.156964 44 H s + 394 0.121260 39 C s 408 -0.121260 40 C s + 454 0.121260 45 C s 468 -0.121260 46 C s + + Vector 137 Occ=2.000000D+00 E=-5.418783D-01 Symmetry=b1g + MO Center= -1.8D-10, 1.6D-12, 3.1D-22, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101754 16 C py 156 -0.101754 17 C py + 702 0.101754 68 C py 716 0.101754 69 C py + 113 0.099695 14 C px 127 -0.099695 15 C px + 729 0.099695 70 C px 743 -0.099695 71 C px + 174 -0.097375 20 N py 188 -0.097375 21 N py + + Vector 138 Occ=2.000000D+00 E=-5.383613D-01 Symmetry=b2u + MO Center= 7.6D-13, -1.2D-10, 1.2D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112263 16 C px 155 -0.112263 17 C px + 701 -0.112263 68 C px 715 0.112263 69 C px + 304 -0.101626 31 C py 318 -0.101626 32 C py + 540 -0.101626 53 C py 554 -0.101626 54 C py + 142 0.094486 16 C py 156 0.094486 17 C py + + Vector 139 Occ=2.000000D+00 E=-5.380481D-01 Symmetry=ag + MO Center= -1.2D-11, -1.2D-10, 3.6D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103359 20 N py 188 -0.103359 21 N py + 670 0.103359 64 N py 684 -0.103359 65 N py + 202 0.099564 22 C py 216 -0.099564 23 C py + 642 0.099564 62 C py 656 -0.099564 63 C py + 67 0.087294 9 C px 81 0.087294 10 C px + + Vector 140 Occ=2.000000D+00 E=-5.346550D-01 Symmetry=b3u + MO Center= -2.0D-10, 9.6D-13, -7.0D-23, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103293 22 C py 216 -0.103293 23 C py + 642 -0.103293 62 C py 656 0.103293 63 C py + 421 0.098904 42 C px 435 0.098904 43 C px + 67 0.095201 9 C px 81 0.095201 10 C px + 775 0.095201 75 C px 789 0.095201 76 C px + + Vector 141 Occ=2.000000D+00 E=-5.246857D-01 Symmetry=b1u + MO Center= 2.2D-16, 1.7D-17, 1.4D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 -0.135138 28 N pz 597 -0.135138 57 N pz + 97 0.128189 11 N pz 763 0.128189 74 N pz + 41 0.114785 7 C pz 55 0.114785 8 C pz + 805 0.114785 77 C pz 819 0.114785 78 C pz + 305 -0.110249 31 C pz 319 -0.110249 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.220677D-01 Symmetry=ag + MO Center= -9.2D-12, -1.1D-10, -5.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.144405 3 C py 22 -0.144405 4 C py + 836 0.144405 81 C py 850 -0.144405 82 C py + 275 0.120471 29 C px 289 0.120471 30 C px + 567 -0.120471 55 C px 581 -0.120471 56 C px + 70 0.104114 9 C s 84 0.104114 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.210315D-01 Symmetry=b1g + MO Center= 1.2D-09, 2.4D-09, 1.7D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.147671 22 C px 215 -0.147671 23 C px + 641 0.147671 62 C px 655 -0.147671 63 C px + 141 -0.134243 16 C px 155 0.134243 17 C px + 701 -0.134243 68 C px 715 0.134243 69 C px + 421 0.102823 42 C px 435 -0.102823 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.200489D-01 Symmetry=b3u + MO Center= -2.8D-10, -2.8D-09, 3.4D-22, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.141011 3 C py 22 -0.141011 4 C py + 836 -0.141011 81 C py 850 0.141011 82 C py + 275 0.113429 29 C px 289 0.113429 30 C px + 567 0.113429 55 C px 581 0.113429 56 C px + 70 0.109413 9 C s 84 0.109413 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.170620D-01 Symmetry=b2g + MO Center= -2.2D-12, -7.2D-18, 6.3D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.182243 11 N pz 763 -0.182243 74 N pz + 41 0.158452 7 C pz 55 0.158452 8 C pz + 805 -0.158452 77 C pz 819 -0.158452 78 C pz + 9 0.113191 3 C pz 23 0.113191 4 C pz + 837 -0.113191 81 C pz 851 -0.113191 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.162176D-01 Symmetry=b2u + MO Center= -1.1D-09, 5.6D-12, -1.8D-23, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.128709 22 C px 215 -0.128709 23 C px + 641 -0.128709 62 C px 655 0.128709 63 C px + 114 -0.099192 14 C py 128 -0.099192 15 C py + 730 -0.099192 70 C py 744 -0.099192 71 C py + 141 -0.092119 16 C px 155 0.092119 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.103532D-01 Symmetry=b1u + MO Center= -5.6D-17, -4.2D-17, -5.3D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.141578 11 N pz 763 0.141578 74 N pz + 41 0.119178 7 C pz 55 0.119178 8 C pz + 805 0.119178 77 C pz 819 0.119178 78 C pz + 263 0.114669 28 N pz 597 0.114669 57 N pz + 175 -0.093060 20 N pz 189 -0.093060 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.082751D-01 Symmetry=b1g + MO Center= 7.9D-12, 3.6D-12, 1.3D-22, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.132049 42 C px 435 -0.132049 43 C px + 142 -0.108199 16 C py 156 -0.108199 17 C py + 702 0.108199 68 C py 716 0.108199 69 C py + 391 -0.104782 39 C px 405 0.104782 40 C px + 451 -0.104782 45 C px 465 0.104782 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.080446D-01 Symmetry=ag + MO Center= -1.5D-08, -1.1D-11, 4.4D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.152851 42 C py 436 -0.152851 43 C py + 141 0.132137 16 C px 155 0.132137 17 C px + 701 -0.132137 68 C px 715 -0.132137 69 C px + 201 -0.120749 22 C px 215 -0.120749 23 C px + 641 0.120749 62 C px 655 0.120749 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.007596D-01 Symmetry=b3u + MO Center= 2.1D-08, 1.4D-10, 9.0D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.133284 16 C px 155 0.133284 17 C px + 701 0.133284 68 C px 715 0.133284 69 C px + 201 -0.127568 22 C px 215 -0.127568 23 C px + 641 -0.127568 62 C px 655 -0.127568 63 C px + 275 -0.119603 29 C px 289 -0.119603 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.958737D-01 Symmetry=b2u + MO Center= -6.8D-11, 3.9D-10, -7.2D-24, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.140786 28 N py 275 -0.140602 29 C px + 289 0.140602 30 C px 567 0.140602 55 C px + 581 -0.140602 56 C px 596 0.140786 57 N py + 229 0.113033 24 C px 243 -0.113033 25 C px + 613 -0.113033 60 C px 627 0.113033 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.941027D-01 Symmetry=ag + MO Center= -5.1D-09, 6.5D-12, 1.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.144272 42 C py 436 -0.144272 43 C py + 392 -0.107778 39 C py 406 0.107778 40 C py + 452 -0.107778 45 C py 466 0.107778 46 C py + 173 0.100389 20 N px 187 0.100389 21 N px + 669 -0.100389 64 N px 683 -0.100389 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.891788D-01 Symmetry=b3u + MO Center= 6.1D-09, 3.2D-10, 2.0D-11, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 -0.128366 24 C py 244 0.128366 25 C py + 614 0.128366 60 C py 628 -0.128366 61 C py + 202 0.121123 22 C py 216 -0.121123 23 C py + 642 -0.121123 62 C py 656 0.121123 63 C py + 173 -0.100971 20 N px 187 -0.100971 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.881400D-01 Symmetry=b2g + MO Center= -2.3D-11, 4.1D-17, -2.1D-11, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.204977 28 N pz 597 -0.204977 57 N pz + 305 0.139675 31 C pz 319 0.139675 32 C pz + 541 -0.139675 53 C pz 555 -0.139675 54 C pz + 267 0.125175 28 N pz 601 -0.125175 57 N pz + 393 -0.121233 39 C pz 407 -0.121233 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.870480D-01 Symmetry=ag + MO Center= -7.9D-09, 3.3D-12, 4.8D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 -0.123626 42 C py 436 0.123626 43 C py + 230 0.120378 24 C py 244 -0.120378 25 C py + 614 0.120378 60 C py 628 -0.120378 61 C py + 202 -0.104710 22 C py 216 0.104710 23 C py + 642 -0.104710 62 C py 656 0.104710 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.848032D-01 Symmetry=b1g + MO Center= -2.6D-09, 3.6D-10, -1.5D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.160635 42 C px 435 -0.160635 43 C px + 262 0.147947 28 N py 596 -0.147947 57 N py + 391 -0.142466 39 C px 405 0.142466 40 C px + 451 -0.142466 45 C px 465 0.142466 46 C px + 363 0.134068 37 N px 377 -0.134068 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.781442D-01 Symmetry=b3g + MO Center= 0.0D+00, 4.8D-12, 5.8D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.204261 37 N pz 379 -0.204261 38 N pz + 481 0.204261 47 N pz 495 -0.204261 48 N pz + 369 0.126849 37 N pz 383 -0.126849 38 N pz + 485 0.126849 47 N pz 499 -0.126849 48 N pz + 423 0.124163 42 C pz 437 -0.124163 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.759861D-01 Symmetry=b2u + MO Center= 2.1D-09, -4.5D-10, 5.9D-23, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153503 29 C py 290 0.153503 30 C py + 568 0.153503 55 C py 582 0.153503 56 C py + 304 -0.149323 31 C py 318 -0.149323 32 C py + 540 -0.149323 53 C py 554 -0.149323 54 C py + 230 -0.128338 24 C py 244 -0.128338 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.755626D-01 Symmetry=b3u + MO Center= 2.3D-10, -1.0D-10, -1.7D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196205 3 C py 22 -0.196205 4 C py + 836 -0.196205 81 C py 850 0.196205 82 C py + 114 -0.113032 14 C py 128 0.113032 15 C py + 730 0.113032 70 C py 744 -0.113032 71 C py + 142 0.102948 16 C py 156 -0.102948 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.754810D-01 Symmetry=ag + MO Center= 6.1D-10, 9.6D-13, 1.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.194070 3 C py 22 -0.194070 4 C py + 836 0.194070 81 C py 850 -0.194070 82 C py + 114 -0.112882 14 C py 128 0.112882 15 C py + 730 -0.112882 70 C py 744 0.112882 71 C py + 142 0.104155 16 C py 156 -0.104155 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.748825D-01 Symmetry=b1g + MO Center= -1.1D-11, -1.7D-09, 2.7D-22, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.145342 29 C py 290 0.145342 30 C py + 568 -0.145342 55 C py 582 -0.145342 56 C py + 304 -0.143252 31 C py 318 -0.143252 32 C py + 540 0.143252 53 C py 554 0.143252 54 C py + 230 -0.131671 24 C py 244 -0.131671 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.700883D-01 Symmetry=b2u + MO Center= 4.9D-10, 8.3D-11, 2.9D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187078 11 N py 762 0.187078 74 N py + 68 0.132358 9 C py 82 0.132358 10 C py + 776 0.132358 75 C py 790 0.132358 76 C py + 40 -0.122184 7 C py 54 -0.122184 8 C py + 804 -0.122184 77 C py 818 -0.122184 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.700060D-01 Symmetry=b1g + MO Center= -5.5D-12, 1.2D-09, 4.4D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187031 11 N py 762 -0.187031 74 N py + 68 0.132330 9 C py 82 0.132330 10 C py + 776 -0.132330 75 C py 790 -0.132330 76 C py + 40 -0.122205 7 C py 54 -0.122205 8 C py + 804 0.122205 77 C py 818 0.122205 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.642277D-01 Symmetry=au + MO Center= 6.9D-10, -1.8D-11, 3.5D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.198983 37 N pz 379 -0.198983 38 N pz + 481 -0.198983 47 N pz 495 0.198983 48 N pz + 337 0.129386 35 C pz 351 -0.129386 36 C pz + 509 -0.129386 49 C pz 523 0.129386 50 C pz + 369 0.123955 37 N pz 383 -0.123955 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.593127D-01 Symmetry=b1g + MO Center= 1.8D-12, 2.0D-10, 3.9D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173622 3 C px 21 -0.173622 4 C px + 835 0.173622 81 C px 849 -0.173622 82 C px + 39 -0.146753 7 C px 53 0.146753 8 C px + 803 -0.146753 77 C px 817 0.146753 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.593126D-01 Symmetry=b2u + MO Center= -9.2D-11, 7.5D-11, 1.3D-22, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173618 3 C px 21 -0.173618 4 C px + 835 -0.173618 81 C px 849 0.173618 82 C px + 39 -0.146743 7 C px 53 0.146743 8 C px + 803 0.146743 77 C px 817 -0.146743 78 C px + 40 0.120817 7 C py 54 0.120817 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.378542D-01 Symmetry=b3g + MO Center= -6.0D-10, -4.6D-14, -2.2D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.127648 9 C pz 83 -0.127648 10 C pz + 777 0.127648 75 C pz 791 -0.127648 76 C pz + 277 -0.123036 29 C pz 291 0.123036 30 C pz + 569 -0.123036 55 C pz 583 0.123036 56 C pz + 115 0.108903 14 C pz 129 -0.108903 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.335815D-01 Symmetry=b1g + MO Center= 9.6D-09, -2.3D-11, 3.6D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.272115 37 N py 378 0.272115 38 N py + 480 -0.272115 47 N py 494 -0.272115 48 N py + 368 0.201648 37 N py 382 0.201648 38 N py + 484 -0.201648 47 N py 498 -0.201648 48 N py + 394 0.120716 39 C s 408 -0.120716 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.315664D-01 Symmetry=au + MO Center= 8.9D-11, -9.2D-11, -3.8D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.133778 37 N pz 379 -0.133778 38 N pz + 481 -0.133778 47 N pz 495 0.133778 48 N pz + 69 0.131532 9 C pz 83 -0.131532 10 C pz + 777 -0.131532 75 C pz 791 0.131532 76 C pz + 231 -0.106177 24 C pz 245 0.106177 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.310077D-01 Symmetry=b2u + MO Center= -9.6D-09, -9.2D-12, -1.2D-20, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.273714 37 N py 378 0.273714 38 N py + 480 0.273714 47 N py 494 0.273714 48 N py + 368 0.199151 37 N py 382 0.199151 38 N py + 484 0.199151 47 N py 498 0.199151 48 N py + 338 0.121053 35 C s 352 -0.121053 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.229758D-01 Symmetry=b1u + MO Center= -1.1D-16, -3.5D-18, -1.2D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 -0.160688 35 C pz 351 -0.160688 36 C pz + 509 -0.160688 49 C pz 523 -0.160688 50 C pz + 263 0.149285 28 N pz 597 0.149285 57 N pz + 423 0.142709 42 C pz 437 0.142709 43 C pz + 365 -0.113445 37 N pz 379 -0.113445 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.974584D-01 Symmetry=ag + MO Center= 1.2D-11, -3.6D-13, -1.6D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.324178 28 N px 595 -0.324178 57 N px + 265 0.241733 28 N px 599 -0.241733 57 N px + 338 -0.149290 35 C s 352 -0.149290 36 C s + 510 -0.149290 49 C s 524 -0.149290 50 C s + 364 0.126703 37 N py 378 -0.126703 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.948732D-01 Symmetry=b3u + MO Center= -1.5D-10, 1.4D-11, -1.4D-23, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.321475 28 N px 595 0.321475 57 N px + 265 0.240957 28 N px 599 0.240957 57 N px + 338 -0.142636 35 C s 352 -0.142636 36 C s + 510 0.142636 49 C s 524 0.142636 50 C s + 364 0.128921 37 N py 378 -0.128921 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.861161D-01 Symmetry=b2g + MO Center= -1.4D-12, 9.4D-11, -1.0D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.144785 14 C pz 129 0.144785 15 C pz + 231 -0.145163 24 C pz 245 -0.145163 25 C pz + 615 0.145163 60 C pz 629 0.145163 61 C pz + 731 -0.144785 70 C pz 745 -0.144785 71 C pz + 69 0.109172 9 C pz 83 0.109172 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.840723D-01 Symmetry=b3g + MO Center= -1.2D-10, -2.9D-13, -6.6D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.133525 31 C pz 319 -0.133525 32 C pz + 541 0.133525 53 C pz 555 -0.133525 54 C pz + 41 0.129603 7 C pz 55 -0.129603 8 C pz + 805 0.129603 77 C pz 819 -0.129603 78 C pz + 69 0.122961 9 C pz 83 -0.122961 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.823385D-01 Symmetry=b1u + MO Center= 7.8D-16, -7.6D-17, 7.0D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.160884 28 N pz 597 0.160884 57 N pz + 231 -0.138662 24 C pz 245 -0.138662 25 C pz + 615 -0.138662 60 C pz 629 -0.138662 61 C pz + 115 0.135584 14 C pz 129 0.135584 15 C pz + 731 0.135584 70 C pz 745 0.135584 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.753625D-01 Symmetry=au + MO Center= 4.4D-16, -2.5D-16, 3.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.129393 7 C pz 55 -0.129393 8 C pz + 305 0.128750 31 C pz 319 -0.128750 32 C pz + 541 -0.128750 53 C pz 555 0.128750 54 C pz + 805 -0.129393 77 C pz 819 0.129393 78 C pz + 277 0.126685 29 C pz 291 -0.126685 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.725920D-01 Symmetry=b3u + MO Center= -2.4D-11, 3.8D-12, 1.1D-22, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349110 11 N px 761 0.349110 74 N px + 99 0.252260 11 N px 765 0.252260 74 N px + 98 0.151576 11 N s 764 -0.151576 74 N s + 39 -0.121587 7 C px 53 -0.121587 8 C px + 803 -0.121587 77 C px 817 -0.121587 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.725904D-01 Symmetry=ag + MO Center= -1.3D-11, -1.1D-12, -4.6D-15, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349099 11 N px 761 -0.349099 74 N px + 99 0.252202 11 N px 765 -0.252202 74 N px + 98 0.151617 11 N s 764 0.151617 74 N s + 39 -0.121586 7 C px 53 -0.121586 8 C px + 803 0.121586 77 C px 817 0.121586 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.697428D-01 Symmetry=b2g + MO Center= -4.4D-15, -7.3D-14, -4.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.189401 20 N pz 189 0.189401 21 N pz + 671 -0.189401 64 N pz 685 -0.189401 65 N pz + 143 -0.168995 16 C pz 157 -0.168995 17 C pz + 703 0.168995 68 C pz 717 0.168995 69 C pz + 203 -0.164146 22 C pz 217 -0.164146 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.692127D-01 Symmetry=b1u + MO Center= -4.6D-16, -1.9D-16, -3.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.191811 20 N pz 189 0.191811 21 N pz + 671 0.191811 64 N pz 685 0.191811 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158312 22 C pz 217 -0.158312 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.683122D-01 Symmetry=b3g + MO Center= 3.1D-11, 4.3D-14, 5.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.196037 20 N pz 189 -0.196037 21 N pz + 671 0.196037 64 N pz 685 -0.196037 65 N pz + 143 -0.167757 16 C pz 157 0.167757 17 C pz + 703 -0.167757 68 C pz 717 0.167757 69 C pz + 203 -0.165498 22 C pz 217 0.165498 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.679564D-01 Symmetry=au + MO Center= 4.5D-11, 1.3D-11, 8.6D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.206287 20 N pz 189 -0.206287 21 N pz + 671 -0.206287 64 N pz 685 0.206287 65 N pz + 179 0.164069 20 N pz 193 -0.164069 21 N pz + 675 -0.164069 64 N pz 689 0.164069 65 N pz + 143 -0.155804 16 C pz 157 0.155804 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.480383D-01 Symmetry=b3u + MO Center= 3.6D-11, 1.2D-11, 3.9D-24, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.214544 37 N py 378 -0.214544 38 N py + 480 -0.214544 47 N py 494 0.214544 48 N py + 368 0.170930 37 N py 382 -0.170930 38 N py + 484 -0.170930 47 N py 498 0.170930 48 N py + 336 -0.161394 35 C py 350 0.161394 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.474146D-01 Symmetry=ag + MO Center= 2.3D-11, -7.2D-13, 1.2D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.211301 37 N py 378 -0.211301 38 N py + 480 0.211301 47 N py 494 -0.211301 48 N py + 368 0.169688 37 N py 382 -0.169688 38 N py + 484 0.169688 47 N py 498 -0.169688 48 N py + 336 -0.154258 35 C py 350 0.154258 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.416133D-01 Symmetry=b2g + MO Center= -8.0D-14, -1.0D-12, -1.3D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.247036 11 N pz 763 0.247036 74 N pz + 9 0.225783 3 C pz 23 0.225783 4 C pz + 837 -0.225783 81 C pz 851 -0.225783 82 C pz + 101 -0.186519 11 N pz 767 0.186519 74 N pz + 13 0.167336 3 C pz 27 0.167336 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.413328D-01 Symmetry=b1u + MO Center= 1.2D-16, -1.0D-17, 5.9D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.252027 11 N pz 763 0.252027 74 N pz + 9 -0.226899 3 C pz 23 -0.226899 4 C pz + 837 -0.226899 81 C pz 851 -0.226899 82 C pz + 101 0.190134 11 N pz 767 0.190134 74 N pz + 13 -0.168363 3 C pz 27 -0.168363 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.354940D-01 Symmetry=b2g + MO Center= -4.5D-14, 6.2D-12, -4.3D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.222202 39 C pz 407 0.222202 40 C pz + 453 -0.222202 45 C pz 467 -0.222202 46 C pz + 337 -0.177905 35 C pz 351 -0.177905 36 C pz + 509 0.177905 49 C pz 523 0.177905 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.243280D-01 Symmetry=b3g + MO Center= -2.2D-10, -2.7D-11, -3.5D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 423 0.275351 42 C pz 437 -0.275351 43 C pz + 427 0.209724 42 C pz 441 -0.209724 43 C pz + 365 -0.137336 37 N pz 379 0.137336 38 N pz + 481 -0.137336 47 N pz 495 0.137336 48 N pz + 393 0.104229 39 C pz 407 -0.104229 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.655031D-01 Symmetry=b1u + MO Center= 4.4D-16, 2.6D-11, -8.2D-15, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.167513 29 C pz 291 0.167513 30 C pz + 569 0.167513 55 C pz 583 0.167513 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155349 9 C pz 83 0.155349 10 C pz + 777 0.155349 75 C pz 791 0.155349 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.651085D-01 Symmetry=b2g + MO Center= -3.2D-11, -2.5D-11, -7.6D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.168446 29 C pz 291 0.168446 30 C pz + 569 -0.168446 55 C pz 583 -0.168446 56 C pz + 69 0.156094 9 C pz 83 0.156094 10 C pz + 777 -0.156094 75 C pz 791 -0.156094 76 C pz + 263 -0.150643 28 N pz 597 0.150643 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.619847D-01 Symmetry=au + MO Center= 9.9D-11, 7.0D-12, 8.4D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.147528 7 C pz 55 -0.147528 8 C pz + 805 -0.147528 77 C pz 819 0.147528 78 C pz + 115 -0.142010 14 C pz 129 0.142010 15 C pz + 731 0.142010 70 C pz 745 -0.142010 71 C pz + 305 -0.138049 31 C pz 319 0.138049 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.547037D-01 Symmetry=b3g + MO Center= -2.3D-12, -1.8D-13, -1.3D-16, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.139683 7 C pz 55 -0.139683 8 C pz + 805 0.139683 77 C pz 819 -0.139683 78 C pz + 115 -0.137498 14 C pz 129 0.137498 15 C pz + 305 -0.137485 31 C pz 319 0.137485 32 C pz + 541 -0.137485 53 C pz 555 0.137485 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.493321D-02 Symmetry=b1u + MO Center= 7.6D-08, -4.5D-09, -6.6D-11, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.185956 28 N pz 597 0.185956 57 N pz + 267 0.184569 28 N pz 601 0.184569 57 N pz + 365 0.151836 37 N pz 379 0.151836 38 N pz + 481 0.151836 47 N pz 495 0.151836 48 N pz + 427 -0.144843 42 C pz 441 -0.144843 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.285270D-02 Symmetry=b2g + MO Center= -6.8D-08, -8.7D-14, -3.5D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149679 28 N pz 601 -0.149679 57 N pz + 263 0.148909 28 N pz 597 -0.148909 57 N pz + 73 0.143736 9 C pz 87 0.143736 10 C pz + 781 -0.143736 75 C pz 795 -0.143736 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-3.944854D-02 Symmetry=au + MO Center= 1.3D-12, 2.2D-11, -4.9D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123988 20 N pz 193 -0.123988 21 N pz + 675 -0.123988 64 N pz 689 0.123988 65 N pz + 305 0.120606 31 C pz 319 -0.120606 32 C pz + 541 -0.120606 53 C pz 555 0.120606 54 C pz + 309 0.115599 31 C pz 323 -0.115599 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.034195D-02 Symmetry=b3g + MO Center= 4.8D-13, -4.5D-10, -8.9D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.137328 31 C pz 309 0.136900 31 C pz + 319 -0.137328 32 C pz 323 -0.136900 32 C pz + 541 0.137328 53 C pz 545 0.136900 53 C pz + 555 -0.137328 54 C pz 559 -0.136900 54 C pz + 179 0.130514 20 N pz 193 -0.130514 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.744779D-02 Symmetry=b1u + MO Center= 5.4D-10, -5.9D-11, -3.9D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.152845 42 C pz 441 -0.152845 43 C pz + 369 0.149000 37 N pz 383 0.149000 38 N pz + 423 -0.149286 42 C pz 437 -0.149286 43 C pz + 485 0.149000 47 N pz 499 0.149000 48 N pz + 365 0.144572 37 N pz 379 0.144572 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.094265D-02 Symmetry=b2g + MO Center= -8.0D-09, -6.0D-12, 1.3D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.265920 37 N pz 383 0.265920 38 N pz + 485 -0.265920 47 N pz 499 -0.265920 48 N pz + 365 0.249515 37 N pz 379 0.249515 38 N pz + 481 -0.249515 47 N pz 495 -0.249515 48 N pz + 341 -0.143103 35 C pz 355 -0.143103 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.751137D-02 Symmetry=au + MO Center= -9.6D-13, -9.2D-15, 7.9D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.197409 39 C pz 411 -0.197409 40 C pz + 457 -0.197409 45 C pz 471 0.197409 46 C pz + 393 0.173601 39 C pz 407 -0.173601 40 C pz + 453 -0.173601 45 C pz 467 0.173601 46 C pz + 341 -0.162925 35 C pz 355 0.162925 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.770960D-02 Symmetry=b3g + MO Center= -4.5D-12, 4.7D-09, 2.9D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.163796 22 C pz 221 0.163796 23 C pz + 647 -0.163796 62 C pz 661 0.163796 63 C pz + 147 0.154504 16 C pz 161 -0.154504 17 C pz + 707 0.154504 68 C pz 721 -0.154504 69 C pz + 13 0.151750 3 C pz 27 -0.151750 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.931902D-02 Symmetry=au + MO Center= -1.5D-12, -7.7D-13, -1.8D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.247815 39 C pz 411 -0.247815 40 C pz + 457 -0.247815 45 C pz 471 0.247815 46 C pz + 393 0.207737 39 C pz 407 -0.207737 40 C pz + 453 -0.207737 45 C pz 467 0.207737 46 C pz + 309 0.173442 31 C pz 323 -0.173442 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.269195D-02 Symmetry=b1u + MO Center= 1.3D-10, -1.6D-11, 3.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.451477 42 C pz 441 0.451477 43 C pz + 423 0.296500 42 C pz 437 0.296500 43 C pz + 397 -0.272209 39 C pz 411 -0.272209 40 C pz + 457 -0.272209 45 C pz 471 -0.272209 46 C pz + 393 -0.191234 39 C pz 407 -0.191234 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.256496D-01 Symmetry=b1u + MO Center= -6.8D-14, -3.2D-13, -2.9D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.204369 24 C pz 249 0.204369 25 C pz + 619 0.204369 60 C pz 633 0.204369 61 C pz + 119 0.202504 14 C pz 133 0.202504 15 C pz + 735 0.202504 70 C pz 749 0.202504 71 C pz + 179 -0.194070 20 N pz 193 -0.194070 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.258509D-01 Symmetry=b2g + MO Center= -1.1D-09, 1.5D-12, -4.2D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.204350 14 C pz 133 0.204350 15 C pz + 235 0.205265 24 C pz 249 0.205265 25 C pz + 619 -0.205265 60 C pz 633 -0.205265 61 C pz + 735 -0.204350 70 C pz 749 -0.204350 71 C pz + 179 -0.195295 20 N pz 193 -0.195295 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.532791D-01 Symmetry=b1u + MO Center= 6.8D-09, -1.7D-09, 5.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.292921 22 C pz 221 -0.292921 23 C pz + 647 -0.292921 62 C pz 661 -0.292921 63 C pz + 147 0.290965 16 C pz 161 0.290965 17 C pz + 707 0.290965 68 C pz 721 0.290965 69 C pz + 143 0.170927 16 C pz 157 0.170927 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.534592D-01 Symmetry=b2g + MO Center= -6.7D-09, -5.7D-10, 5.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.294114 22 C pz 221 -0.294114 23 C pz + 647 0.294114 62 C pz 661 0.294114 63 C pz + 147 0.290439 16 C pz 161 0.290439 17 C pz + 707 -0.290439 68 C pz 721 -0.290439 69 C pz + 203 -0.171797 22 C pz 217 -0.171797 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.537733D-01 Symmetry=b3g + MO Center= 8.3D-10, 1.3D-09, 8.6D-12, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.320884 3 C pz 27 -0.320884 4 C pz + 841 0.320884 81 C pz 855 -0.320884 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177316 14 C pz 133 -0.177316 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.588029D-01 Symmetry=au + MO Center= -8.2D-10, 3.5D-10, 4.8D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.358251 3 C pz 27 -0.358251 4 C pz + 841 -0.358251 81 C pz 855 0.358251 82 C pz + 9 0.214086 3 C pz 23 -0.214086 4 C pz + 837 -0.214086 81 C pz 851 0.214086 82 C pz + 147 -0.202198 16 C pz 161 0.202198 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.694816D-01 Symmetry=b3g + MO Center= 5.9D-10, -9.4D-11, 1.3D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.251065 22 C pz 221 -0.251065 23 C pz + 647 0.251065 62 C pz 661 -0.251065 63 C pz + 147 -0.219571 16 C pz 161 0.219571 17 C pz + 707 -0.219571 68 C pz 721 0.219571 69 C pz + 341 -0.215659 35 C pz 355 0.215659 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.770686D-01 Symmetry=ag + MO Center= -1.7D-12, 1.8D-12, 4.2D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.486732 18 H s 170 0.486732 19 H s + 696 0.486732 66 H s 698 0.486732 67 H s + 34 0.351425 5 H s 36 0.351425 6 H s + 830 0.351425 79 H s 832 0.351425 80 H s + 176 -0.334952 20 N s 190 -0.334952 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.771355D-01 Symmetry=b3u + MO Center= -1.0D-12, -1.3D-11, -6.3D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.483026 18 H s 170 0.483026 19 H s + 696 -0.483026 66 H s 698 -0.483026 67 H s + 34 0.354505 5 H s 36 0.354505 6 H s + 830 -0.354505 79 H s 832 -0.354505 80 H s + 176 -0.333139 20 N s 190 -0.333139 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.912822D-01 Symmetry=au + MO Center= -2.0D-09, 3.0D-10, 3.2D-12, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.328762 24 C pz 249 -0.328762 25 C pz + 619 -0.328762 60 C pz 633 0.328762 61 C pz + 207 -0.288968 22 C pz 221 0.288968 23 C pz + 647 0.288968 62 C pz 661 -0.288968 63 C pz + 281 -0.261766 29 C pz 295 0.261766 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.952803D-01 Symmetry=ag + MO Center= -1.0D-11, 1.9D-12, 7.1D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.470741 5 H s 36 0.470741 6 H s + 830 0.470741 79 H s 832 0.470741 80 H s + 418 -0.425517 41 H s 448 -0.425517 44 H s + 168 -0.416642 18 H s 170 -0.416642 19 H s + 696 -0.416642 66 H s 698 -0.416642 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.979292D-01 Symmetry=b3u + MO Center= -2.5D-12, 2.3D-12, 1.6D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.586257 5 H s 36 0.586257 6 H s + 830 -0.586257 79 H s 832 -0.586257 80 H s + 168 -0.469040 18 H s 170 -0.469040 19 H s + 696 0.469040 66 H s 698 0.469040 67 H s + 70 -0.444963 9 C s 84 -0.444963 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.991032D-01 Symmetry=b2u + MO Center= 1.9D-14, 5.2D-13, 3.2D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.510270 5 H s 36 -0.510270 6 H s + 830 0.510270 79 H s 832 -0.510270 80 H s + 330 0.482281 33 H s 332 -0.482281 34 H s + 534 0.482281 51 H s 536 -0.482281 52 H s + 108 0.450041 12 H s 110 -0.450041 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.992404D-01 Symmetry=b1g + MO Center= -1.2D-14, 3.2D-12, 1.3D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.514410 5 H s 36 -0.514410 6 H s + 830 -0.514410 79 H s 832 0.514410 80 H s + 330 0.477647 33 H s 332 -0.477647 34 H s + 534 -0.477647 51 H s 536 0.477647 52 H s + 108 0.453333 12 H s 110 -0.453333 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.056367D-01 Symmetry=ag + MO Center= -6.7D-12, 1.7D-13, 8.9D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.665030 41 H s 448 0.665030 44 H s + 34 0.461209 5 H s 36 0.461209 6 H s + 830 0.461209 79 H s 832 0.461209 80 H s + 330 -0.430204 33 H s 332 -0.430204 34 H s + 534 -0.430204 51 H s 536 -0.430204 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.107634D-01 Symmetry=b3g + MO Center= 1.3D-09, 7.8D-10, -2.6D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.236872 29 C pz 295 -0.236872 30 C pz + 573 0.236872 55 C pz 587 -0.236872 56 C pz + 235 -0.213582 24 C pz 249 0.213582 25 C pz + 619 -0.213582 60 C pz 633 0.213582 61 C pz + 309 -0.210553 31 C pz 323 0.210553 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.114612D-01 Symmetry=b3u + MO Center= 2.5D-12, -6.7D-12, -7.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 330 0.735420 33 H s 332 0.735420 34 H s + 534 -0.735420 51 H s 536 -0.735420 52 H s + 279 -0.401628 29 C px 293 -0.401628 30 C px + 571 -0.401628 55 C px 585 -0.401628 56 C px + 256 0.396247 26 H s 258 0.396247 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.183018D-01 Symmetry=ag + MO Center= 1.6D-11, -1.5D-13, 2.9D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.876159 41 H s 448 0.876159 44 H s + 330 0.516689 33 H s 332 0.516689 34 H s + 534 0.516689 51 H s 536 0.516689 52 H s + 424 -0.499615 42 C s 438 -0.499615 43 C s + 426 0.481725 42 C py 440 -0.481725 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.188396D-01 Symmetry=au + MO Center= -3.7D-14, 3.0D-11, 4.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.335050 9 C pz 87 -0.335050 10 C pz + 781 -0.335050 75 C pz 795 0.335050 76 C pz + 119 -0.310067 14 C pz 133 0.310067 15 C pz + 735 0.310067 70 C pz 749 -0.310067 71 C pz + 45 -0.299584 7 C pz 59 0.299584 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.227221D-01 Symmetry=b3g + MO Center= 2.2D-10, 2.8D-11, -1.4D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.270116 9 C pz 87 -0.270116 10 C pz + 781 0.270116 75 C pz 795 -0.270116 76 C pz + 119 -0.257667 14 C pz 133 0.257667 15 C pz + 735 -0.257667 70 C pz 749 0.257667 71 C pz + 45 -0.234126 7 C pz 59 0.234126 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.258564D-01 Symmetry=b2u + MO Center= 6.0D-12, 3.1D-12, 2.6D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.883309 41 H s 448 -0.883309 44 H s + 426 0.859713 42 C py 440 0.859713 43 C py + 34 -0.594804 5 H s 36 0.594804 6 H s + 830 -0.594804 79 H s 832 0.594804 80 H s + 330 0.554075 33 H s 332 -0.554075 34 H s + + Vector 225 Occ=0.000000D+00 E= 2.275111D-01 Symmetry=b1g + MO Center= 1.7D-12, -6.4D-13, 1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697832 5 H s 36 -0.697832 6 H s + 830 -0.697832 79 H s 832 0.697832 80 H s + 330 -0.567386 33 H s 332 0.567386 34 H s + 534 0.567386 51 H s 536 -0.567386 52 H s + 256 -0.474699 26 H s 258 0.474699 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.310145D-01 Symmetry=b2u + MO Center= 7.2D-12, 1.0D-11, -1.8D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 1.372076 41 H s 448 -1.372076 44 H s + 426 1.299268 42 C py 440 1.299268 43 C py + 395 -0.774958 39 C px 409 0.774958 40 C px + 455 0.774958 45 C px 469 -0.774958 46 C px + 394 -0.620765 39 C s 408 0.620765 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.343372D-01 Symmetry=b1u + MO Center= 6.5D-13, -1.4D-11, -1.1D-15, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.358968 7 C pz 59 0.358968 8 C pz + 809 0.358968 77 C pz 823 0.358968 78 C pz + 73 -0.335221 9 C pz 87 -0.335221 10 C pz + 781 -0.335221 75 C pz 795 -0.335221 76 C pz + 101 -0.310902 11 N pz 767 -0.310902 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.343634D-01 Symmetry=b2g + MO Center= 7.3D-13, -2.1D-11, 9.5D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.361635 7 C pz 59 0.361635 8 C pz + 809 -0.361635 77 C pz 823 -0.361635 78 C pz + 73 -0.338177 9 C pz 87 -0.338177 10 C pz + 781 0.338177 75 C pz 795 0.338177 76 C pz + 101 -0.313285 11 N pz 767 0.313285 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.348875D-01 Symmetry=b3u + MO Center= 3.7D-12, 1.1D-14, -3.9D-16, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.705269 12 H s 110 0.705269 13 H s + 756 -0.705269 72 H s 758 -0.705269 73 H s + 2 -0.609232 1 H s 4 -0.609232 2 H s + 862 0.609232 83 H s 864 0.609232 84 H s + 144 -0.539858 16 C s 158 -0.539858 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.352694D-01 Symmetry=ag + MO Center= -5.4D-12, 1.0D-13, 3.1D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.708617 12 H s 110 0.708617 13 H s + 756 0.708617 72 H s 758 0.708617 73 H s + 2 -0.601454 1 H s 4 -0.601454 2 H s + 862 -0.601454 83 H s 864 -0.601454 84 H s + 144 -0.551166 16 C s 158 -0.551166 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.364972D-01 Symmetry=b1g + MO Center= -3.6D-13, 2.6D-13, 2.6D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.684691 12 H s 110 -0.684691 13 H s + 756 -0.684691 72 H s 758 0.684691 73 H s + 144 -0.580663 16 C s 158 0.580663 17 C s + 704 0.580663 68 C s 718 -0.580663 69 C s + 330 -0.556143 33 H s 332 0.556143 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.367650D-01 Symmetry=b1u + MO Center= -5.3D-09, -1.4D-11, 3.8D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.351515 31 C pz 323 -0.351515 32 C pz + 545 -0.351515 53 C pz 559 -0.351515 54 C pz + 281 0.337004 29 C pz 295 0.337004 30 C pz + 573 0.337004 55 C pz 587 0.337004 56 C pz + 267 0.297575 28 N pz 601 0.297575 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.370125D-01 Symmetry=b2u + MO Center= -4.7D-12, 3.0D-12, -1.2D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.657712 12 H s 110 -0.657712 13 H s + 756 0.657712 72 H s 758 -0.657712 73 H s + 144 -0.551555 16 C s 158 0.551555 17 C s + 704 -0.551555 68 C s 718 0.551555 69 C s + 330 -0.546644 33 H s 332 0.546644 34 H s + + Vector 234 Occ=0.000000D+00 E= 2.371832D-01 Symmetry=b2g + MO Center= 5.6D-09, -9.5D-11, -6.2D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.355099 31 C pz 323 -0.355099 32 C pz + 545 0.355099 53 C pz 559 0.355099 54 C pz + 281 0.338536 29 C pz 295 0.338536 30 C pz + 573 -0.338536 55 C pz 587 -0.338536 56 C pz + 267 0.300133 28 N pz 601 -0.300133 57 N pz + + Vector 235 Occ=0.000000D+00 E= 2.539017D-01 Symmetry=b3u + MO Center= 2.8D-12, 9.6D-13, 7.1D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.789959 26 H s 258 0.789959 27 H s + 608 -0.789959 58 H s 610 -0.789959 59 H s + 204 -0.588327 22 C s 218 -0.588327 23 C s + 644 0.588327 62 C s 658 0.588327 63 C s + 2 0.483208 1 H s 4 0.483208 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.543070D-01 Symmetry=ag + MO Center= 9.8D-12, 9.7D-13, -2.3D-12, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.776609 26 H s 258 0.776609 27 H s + 608 0.776609 58 H s 610 0.776609 59 H s + 204 -0.600940 22 C s 218 -0.600940 23 C s + 644 -0.600940 62 C s 658 -0.600940 63 C s + 2 0.487401 1 H s 4 0.487401 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.603069D-01 Symmetry=au + MO Center= -6.8D-11, 6.9D-13, 6.9D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410291 35 C pz 355 -0.410291 36 C pz + 513 -0.410291 49 C pz 527 0.410291 50 C pz + 369 -0.264046 37 N pz 383 0.264046 38 N pz + 485 0.264046 47 N pz 499 -0.264046 48 N pz + 309 -0.255944 31 C pz 323 0.255944 32 C pz + + Vector 238 Occ=0.000000D+00 E= 2.605620D-01 Symmetry=b2u + MO Center= -2.8D-12, 1.2D-13, -3.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.750937 26 H s 258 -0.750937 27 H s + 608 0.750937 58 H s 610 -0.750937 59 H s + 2 0.729522 1 H s 4 -0.729522 2 H s + 862 0.729522 83 H s 864 -0.729522 84 H s + 11 0.540397 3 C px 25 -0.540397 4 C px + + Vector 239 Occ=0.000000D+00 E= 2.608514D-01 Symmetry=b1g + MO Center= 3.5D-12, -4.9D-12, 2.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.747650 26 H s 258 -0.747650 27 H s + 608 -0.747650 58 H s 610 0.747650 59 H s + 2 0.743897 1 H s 4 -0.743897 2 H s + 862 -0.743897 83 H s 864 0.743897 84 H s + 11 0.546964 3 C px 25 -0.546964 4 C px + + Vector 240 Occ=0.000000D+00 E= 2.667428D-01 Symmetry=b3u + MO Center= -3.8D-12, 2.0D-12, -1.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.813172 12 H s 110 0.813172 13 H s + 756 -0.813172 72 H s 758 -0.813172 73 H s + 256 -0.563189 26 H s 258 -0.563189 27 H s + 608 0.563189 58 H s 610 0.563189 59 H s + 10 -0.533792 3 C s 24 -0.533792 4 C s + + Vector 241 Occ=0.000000D+00 E= 2.670201D-01 Symmetry=ag + MO Center= 2.2D-12, 7.3D-13, -2.0D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.800733 12 H s 110 0.800733 13 H s + 756 0.800733 72 H s 758 0.800733 73 H s + 256 -0.622532 26 H s 258 -0.622532 27 H s + 608 -0.622532 58 H s 610 -0.622532 59 H s + 10 -0.516143 3 C s 24 -0.516143 4 C s + + Vector 242 Occ=0.000000D+00 E= 2.683146D-01 Symmetry=b3u + MO Center= 1.3D-11, 1.1D-12, 9.7D-14, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.880725 37 N s 380 0.880725 38 N s + 482 -0.880725 47 N s 496 -0.880725 48 N s + 232 -0.629094 24 C s 246 -0.629094 25 C s + 616 0.629094 60 C s 630 0.629094 61 C s + 339 -0.498240 35 C px 353 -0.498240 36 C px + + Vector 243 Occ=0.000000D+00 E= 2.728548D-01 Symmetry=b2u + MO Center= 3.0D-12, 1.6D-13, -2.2D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813097 1 H s 4 -0.813097 2 H s + 862 0.813097 83 H s 864 -0.813097 84 H s + 12 0.534012 3 C py 26 0.534012 4 C py + 840 0.534012 81 C py 854 0.534012 82 C py + 108 0.528710 12 H s 110 -0.528710 13 H s + + Vector 244 Occ=0.000000D+00 E= 2.729964D-01 Symmetry=b1g + MO Center= 1.2D-12, 3.7D-13, -3.1D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799416 1 H s 4 -0.799416 2 H s + 862 -0.799416 83 H s 864 0.799416 84 H s + 108 0.540373 12 H s 110 -0.540373 13 H s + 756 -0.540373 72 H s 758 0.540373 73 H s + 12 0.532507 3 C py 26 0.532507 4 C py + + Vector 245 Occ=0.000000D+00 E= 2.830901D-01 Symmetry=ag + MO Center= -7.2D-12, -1.1D-12, 3.5D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.011941 37 N s 380 1.011941 38 N s + 482 1.011941 47 N s 496 1.011941 48 N s + 232 -0.773190 24 C s 246 -0.773190 25 C s + 616 -0.773190 60 C s 630 -0.773190 61 C s + 418 -0.758015 41 H s 448 -0.758015 44 H s + + Vector 246 Occ=0.000000D+00 E= 2.954981D-01 Symmetry=b1g + MO Center= -3.1D-12, 2.1D-12, 6.8D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.820448 24 C s 246 -0.820448 25 C s + 616 -0.820448 60 C s 630 0.820448 61 C s + 116 0.751581 14 C s 130 -0.751581 15 C s + 732 -0.751581 70 C s 746 0.751581 71 C s + 394 0.747425 39 C s 408 -0.747425 40 C s + + Vector 247 Occ=0.000000D+00 E= 2.964266D-01 Symmetry=b2u + MO Center= 9.5D-12, 1.2D-13, 6.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.840090 14 C s 130 -0.840090 15 C s + 732 0.840090 70 C s 746 -0.840090 71 C s + 232 0.771930 24 C s 246 -0.771930 25 C s + 616 0.771930 60 C s 630 -0.771930 61 C s + 176 -0.643020 20 N s 190 0.643020 21 N s + + Vector 248 Occ=0.000000D+00 E= 3.023923D-01 Symmetry=b3g + MO Center= 8.7D-13, 1.1D-10, -1.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470294 39 C pz 411 -0.470294 40 C pz + 457 0.470294 45 C pz 471 -0.470294 46 C pz + 427 -0.464678 42 C pz 441 0.464678 43 C pz + 393 0.301124 39 C pz 407 -0.301124 40 C pz + 453 0.301124 45 C pz 467 -0.301124 46 C pz + + Vector 249 Occ=0.000000D+00 E= 3.048360D-01 Symmetry=b3u + MO Center= 1.1D-12, -1.7D-12, -1.6D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092785 7 C s 56 1.092785 8 C s + 806 -1.092785 77 C s 820 -1.092785 78 C s + 116 -0.966660 14 C s 130 -0.966660 15 C s + 732 0.966660 70 C s 746 0.966660 71 C s + 145 -0.571797 16 C px 159 -0.571797 17 C px + + Vector 250 Occ=0.000000D+00 E= 3.055864D-01 Symmetry=ag + MO Center= 2.0D-11, 1.9D-13, -3.8D-12, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127814 7 C s 56 1.127814 8 C s + 806 1.127814 77 C s 820 1.127814 78 C s + 116 -1.031781 14 C s 130 -1.031781 15 C s + 732 -1.031781 70 C s 746 -1.031781 71 C s + 72 -0.571617 9 C py 86 0.571617 10 C py + + Vector 251 Occ=0.000000D+00 E= 3.085889D-01 Symmetry=b1g + MO Center= -1.8D-12, 2.7D-12, -8.0D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.913539 14 C s 130 -0.913539 15 C s + 732 -0.913539 70 C s 746 0.913539 71 C s + 394 -0.802651 39 C s 408 0.802651 40 C s + 454 0.802651 45 C s 468 -0.802651 46 C s + 425 -0.627867 42 C px 439 0.627867 43 C px + + Vector 252 Occ=0.000000D+00 E= 3.114576D-01 Symmetry=b2u + MO Center= -3.9D-12, -2.4D-12, 1.1D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849303 24 C s 246 -0.849303 25 C s + 616 0.849303 60 C s 630 -0.849303 61 C s + 116 -0.751118 14 C s 130 0.751118 15 C s + 732 -0.751118 70 C s 746 0.751118 71 C s + 205 -0.659068 22 C px 219 0.659068 23 C px + + Vector 253 Occ=0.000000D+00 E= 3.130440D-01 Symmetry=b3u + MO Center= -1.2D-12, 1.6D-12, 1.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759818 31 C s 320 0.759818 32 C s + 542 -0.759818 53 C s 556 -0.759818 54 C s + 232 -0.645535 24 C s 246 -0.645535 25 C s + 616 0.645535 60 C s 630 0.645535 61 C s + 176 0.538815 20 N s 190 0.538815 21 N s + + Vector 254 Occ=0.000000D+00 E= 3.147938D-01 Symmetry=ag + MO Center= 1.2D-11, 7.7D-14, 2.2D-11, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.730704 31 C s 320 0.730704 32 C s + 542 0.730704 53 C s 556 0.730704 54 C s + 232 -0.555969 24 C s 246 -0.555969 25 C s + 616 -0.555969 60 C s 630 -0.555969 61 C s + 366 -0.504122 37 N s 380 -0.504122 38 N s + + Vector 255 Occ=0.000000D+00 E= 3.173015D-01 Symmetry=b1g + MO Center= 4.8D-12, -1.6D-12, 6.2D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.848875 42 C px 439 -0.848875 43 C px + 232 -0.709611 24 C s 246 0.709611 25 C s + 616 0.709611 60 C s 630 -0.709611 61 C s + 394 0.705458 39 C s 408 -0.705458 40 C s + 454 -0.705458 45 C s 468 0.705458 46 C s + + Vector 256 Occ=0.000000D+00 E= 3.225370D-01 Symmetry=b2u + MO Center= 4.5D-12, -7.1D-13, 9.6D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590948 7 C s 56 -0.590948 8 C s + 806 0.590948 77 C s 820 -0.590948 78 C s + 71 0.560200 9 C px 85 -0.560200 10 C px + 278 -0.558154 29 C s 292 0.558154 30 C s + 570 -0.558154 55 C s 584 0.558154 56 C s + + Vector 257 Occ=0.000000D+00 E= 3.345364D-01 Symmetry=b1g + MO Center= 7.5D-12, 2.2D-12, -2.2D-14, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.708357 3 C py 26 0.708357 4 C py + 204 0.711708 22 C s 218 -0.711708 23 C s + 644 -0.711708 62 C s 658 0.711708 63 C s + 840 -0.708357 81 C py 854 -0.708357 82 C py + 42 0.657341 7 C s 56 -0.657341 8 C s + + Vector 258 Occ=0.000000D+00 E= 3.349755D-01 Symmetry=b2u + MO Center= 1.6D-11, 2.6D-12, -2.3D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716441 22 C s 218 -0.716441 23 C s + 644 0.716441 62 C s 658 -0.716441 63 C s + 176 -0.625914 20 N s 190 0.625914 21 N s + 672 -0.625914 64 N s 686 0.625914 65 N s + 338 0.591225 35 C s 352 -0.591225 36 C s + + Vector 259 Occ=0.000000D+00 E= 3.351813D-01 Symmetry=ag + MO Center= 9.4D-12, 1.1D-12, 7.1D-12, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798686 42 C s 438 0.798686 43 C s + 394 -0.579753 39 C s 408 -0.579753 40 C s + 454 -0.579753 45 C s 468 -0.579753 46 C s + 338 -0.547219 35 C s 352 -0.547219 36 C s + 510 -0.547219 49 C s 524 -0.547219 50 C s + + Vector 260 Occ=0.000000D+00 E= 3.399907D-01 Symmetry=b3u + MO Center= 5.0D-13, -3.0D-12, -1.7D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.647211 9 C s 84 0.647211 10 C s + 778 -0.647211 75 C s 792 -0.647211 76 C s + 116 -0.633870 14 C s 130 -0.633870 15 C s + 732 0.633870 70 C s 746 0.633870 71 C s + 232 -0.535914 24 C s 246 -0.535914 25 C s + + Vector 261 Occ=0.000000D+00 E= 3.465588D-01 Symmetry=ag + MO Center= 5.4D-12, 8.5D-13, 3.7D-12, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.871178 11 N s 764 0.871178 74 N s + 116 0.672912 14 C s 130 0.672912 15 C s + 732 0.672912 70 C s 746 0.672912 71 C s + 70 -0.580365 9 C s 84 -0.580365 10 C s + 778 -0.580365 75 C s 792 -0.580365 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.482820D-01 Symmetry=b1g + MO Center= 4.1D-12, -3.5D-12, -1.8D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.100015 42 C px 439 -1.100015 43 C px + 394 0.814883 39 C s 408 -0.814883 40 C s + 454 -0.814883 45 C s 468 0.814883 46 C s + 395 0.633795 39 C px 409 -0.633795 40 C px + 455 0.633795 45 C px 469 -0.633795 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.501541D-01 Symmetry=b3u + MO Center= -3.2D-13, 5.8D-12, 4.7D-15, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.860601 28 N s 598 0.860601 57 N s + 98 0.810023 11 N s 764 -0.810023 74 N s + 307 -0.530421 31 C px 321 -0.530421 32 C px + 543 -0.530421 53 C px 557 -0.530421 54 C px + 330 -0.491635 33 H s 332 -0.491635 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.610970D-01 Symmetry=b2u + MO Center= 4.8D-12, 6.6D-13, -5.4D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.014749 35 C s 352 -1.014749 36 C s + 510 1.014749 49 C s 524 -1.014749 50 C s + 232 -0.620372 24 C s 246 0.620372 25 C s + 616 -0.620372 60 C s 630 0.620372 61 C s + 396 -0.598049 39 C py 410 -0.598049 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.652791D-01 Symmetry=b3u + MO Center= -3.3D-12, 3.8D-12, -3.3D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015481 7 C s 56 1.015481 8 C s + 806 -1.015481 77 C s 820 -1.015481 78 C s + 232 -0.861737 24 C s 246 -0.861737 25 C s + 616 0.861737 60 C s 630 0.861737 61 C s + 116 -0.734256 14 C s 130 -0.734256 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.667122D-01 Symmetry=ag + MO Center= -6.1D-12, -4.5D-13, -7.1D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015791 7 C s 56 1.015791 8 C s + 806 1.015791 77 C s 820 1.015791 78 C s + 232 -0.890019 24 C s 246 -0.890019 25 C s + 616 -0.890019 60 C s 630 -0.890019 61 C s + 116 -0.727120 14 C s 130 -0.727120 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.693802D-01 Symmetry=b2u + MO Center= -1.4D-12, 3.2D-12, 4.1D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.706651 14 C px 131 -0.706651 15 C px + 733 -0.706651 70 C px 747 0.706651 71 C px + 176 -0.651191 20 N s 190 0.651191 21 N s + 672 -0.651191 64 N s 686 0.651191 65 N s + 12 0.619685 3 C py 26 0.619685 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.708300D-01 Symmetry=b1g + MO Center= 1.3D-12, 1.3D-12, 9.9D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708880 18 H s 170 -0.708880 19 H s + 696 -0.708880 66 H s 698 0.708880 67 H s + 425 0.628627 42 C px 439 -0.628627 43 C px + 279 -0.492860 29 C px 293 0.492860 30 C px + 571 -0.492860 55 C px 585 0.492860 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.810481D-01 Symmetry=b1g + MO Center= -2.0D-12, -1.4D-12, 1.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032846 24 C s 246 -1.032846 25 C s + 616 -1.032846 60 C s 630 1.032846 61 C s + 204 -0.611847 22 C s 218 0.611847 23 C s + 308 0.613792 31 C py 322 0.613792 32 C py + 544 -0.613792 53 C py 558 -0.613792 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.946123D-01 Symmetry=ag + MO Center= 1.1D-11, -7.6D-13, -1.4D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.791122 28 N s 598 1.791122 57 N s + 308 -1.136239 31 C py 322 1.136239 32 C py + 544 -1.136239 53 C py 558 1.136239 54 C py + 98 -0.932467 11 N s 764 -0.932467 74 N s + 306 -0.873190 31 C s 320 -0.873190 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.957628D-01 Symmetry=b3u + MO Center= 3.4D-12, 8.2D-13, -1.2D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.052767 39 C s 408 1.052767 40 C s + 454 -1.052767 45 C s 468 -1.052767 46 C s + 425 0.913429 42 C px 439 0.913429 43 C px + 98 -0.892222 11 N s 764 0.892222 74 N s + 264 0.863287 28 N s 598 -0.863287 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.970083D-01 Symmetry=b2u + MO Center= 5.2D-13, 8.4D-13, -6.5D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.008569 14 C s 130 -1.008569 15 C s + 732 1.008569 70 C s 746 -1.008569 71 C s + 338 0.898745 35 C s 352 -0.898745 36 C s + 510 0.898745 49 C s 524 -0.898745 50 C s + 144 -0.804237 16 C s 158 0.804237 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.040379D-01 Symmetry=b3u + MO Center= -3.7D-12, -4.4D-11, -3.5D-16, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.963731 28 N s 598 -1.963731 57 N s + 306 -1.022725 31 C s 320 -1.022725 32 C s + 542 1.022725 53 C s 556 1.022725 54 C s + 308 -0.991945 31 C py 322 0.991945 32 C py + 544 0.991945 53 C py 558 -0.991945 54 C py + + Vector 274 Occ=0.000000D+00 E= 4.043222D-01 Symmetry=ag + MO Center= 4.9D-12, 2.6D-12, 5.3D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.658614 28 N s 598 1.658614 57 N s + 98 1.076046 11 N s 764 1.076046 74 N s + 42 -1.021207 7 C s 56 -1.021207 8 C s + 806 -1.021207 77 C s 820 -1.021207 78 C s + 232 -1.005369 24 C s 246 -1.005369 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.083977D-01 Symmetry=b1g + MO Center= 6.4D-12, 1.5D-12, 2.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.079205 16 C s 158 1.079205 17 C s + 704 1.079205 68 C s 718 -1.079205 69 C s + 116 1.059578 14 C s 130 -1.059578 15 C s + 732 -1.059578 70 C s 746 1.059578 71 C s + 338 0.976320 35 C s 352 -0.976320 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.104953D-01 Symmetry=b3u + MO Center= -1.5D-11, 3.5D-12, 4.0D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.337808 42 C px 439 1.337808 43 C px + 394 1.196722 39 C s 408 1.196722 40 C s + 454 -1.196722 45 C s 468 -1.196722 46 C s + 366 -0.958797 37 N s 380 -0.958797 38 N s + 482 0.958797 47 N s 496 0.958797 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.185186D-01 Symmetry=ag + MO Center= 5.0D-09, 8.8D-09, 1.8D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006668 42 C py 440 -1.006668 43 C py + 424 0.802690 42 C s 438 0.802690 43 C s + 395 -0.755689 39 C px 409 -0.755689 40 C px + 455 0.755689 45 C px 469 0.755689 46 C px + 418 0.724754 41 H s 448 0.724754 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.189680D-01 Symmetry=b2u + MO Center= -8.1D-12, -8.5D-09, -1.1D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.229022 35 C px 353 -1.229022 36 C px + 366 -1.233844 37 N s 380 1.233844 38 N s + 482 -1.233844 47 N s 496 1.233844 48 N s + 511 -1.229022 49 C px 525 1.229022 50 C px + 204 -1.016337 22 C s 218 1.016337 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.349203D-01 Symmetry=b3u + MO Center= -4.5D-09, 4.6D-12, -4.1D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.416146 28 N s 598 -1.416146 57 N s + 308 -1.353360 31 C py 322 1.353360 32 C py + 544 1.353360 53 C py 558 -1.353360 54 C py + 233 -1.155015 24 C px 247 -1.155015 25 C px + 617 -1.155015 60 C px 631 -1.155015 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.375435D-01 Symmetry=b1g + MO Center= 1.6D-13, -2.1D-12, -2.6D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952989 37 N s 380 -1.952989 38 N s + 482 -1.952989 47 N s 496 1.952989 48 N s + 339 -1.619743 35 C px 353 1.619743 36 C px + 511 -1.619743 49 C px 525 1.619743 50 C px + 278 -1.174449 29 C s 292 1.174449 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.397523D-01 Symmetry=b2u + MO Center= -5.4D-12, -4.8D-10, 5.9D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.326092 42 C s 438 -1.326092 43 C s + 278 1.175647 29 C s 292 -1.175647 30 C s + 570 1.175647 55 C s 584 -1.175647 56 C s + 366 -1.133377 37 N s 380 1.133377 38 N s + 482 -1.133377 47 N s 496 1.133377 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.481199D-01 Symmetry=ag + MO Center= 4.1D-13, -3.4D-12, 3.1D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.029736 24 C px 247 1.029736 25 C px + 617 -1.029736 60 C px 631 -1.029736 61 C px + 308 0.881571 31 C py 322 -0.881571 32 C py + 544 0.881571 53 C py 558 -0.881571 54 C py + 117 0.849995 14 C px 131 0.849995 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.615450D-01 Symmetry=b2u + MO Center= 6.9D-12, -1.4D-11, -1.7D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.776505 42 C s 438 -1.776505 43 C s + 339 1.381347 35 C px 353 -1.381347 36 C px + 511 -1.381347 49 C px 525 1.381347 50 C px + 366 -1.318149 37 N s 380 1.318149 38 N s + 482 -1.318149 47 N s 496 1.318149 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.666127D-01 Symmetry=b3u + MO Center= -3.2D-10, 5.6D-12, 7.7D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.693786 39 C s 408 1.693786 40 C s + 454 -1.693786 45 C s 468 -1.693786 46 C s + 425 1.358825 42 C px 439 1.358825 43 C px + 338 -0.784312 35 C s 352 -0.784312 36 C s + 510 0.784312 49 C s 524 0.784312 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.699924D-01 Symmetry=b1g + MO Center= -3.2D-13, 7.1D-13, -2.0D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094267 35 C px 353 -1.094267 36 C px + 511 1.094267 49 C px 525 -1.094267 50 C px + 233 0.931225 24 C px 247 -0.931225 25 C px + 617 0.931225 60 C px 631 -0.931225 61 C px + 366 -0.925990 37 N s 380 0.925990 38 N s + + Vector 286 Occ=0.000000D+00 E= 4.766910D-01 Symmetry=ag + MO Center= 4.6D-12, -3.1D-12, 5.8D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.066736 9 C s 84 1.066736 10 C s + 778 1.066736 75 C s 792 1.066736 76 C s + 424 0.940658 42 C s 438 0.940658 43 C s + 306 -0.901928 31 C s 320 -0.901928 32 C s + 542 -0.901928 53 C s 556 -0.901928 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.824460D-01 Symmetry=b2u + MO Center= 4.1D-13, 4.1D-11, 7.1D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.614746 37 N s 380 -1.614746 38 N s + 482 1.614746 47 N s 496 -1.614746 48 N s + 424 -1.408913 42 C s 438 1.408913 43 C s + 306 -1.338359 31 C s 320 1.338359 32 C s + 542 -1.338359 53 C s 556 1.338359 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.831869D-01 Symmetry=b1g + MO Center= 6.6D-12, -6.5D-12, -1.5D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.148742 35 C s 352 1.148742 36 C s + 510 1.148742 49 C s 524 -1.148742 50 C s + 306 -1.073224 31 C s 320 1.073224 32 C s + 542 1.073224 53 C s 556 -1.073224 54 C s + 70 1.058674 9 C s 84 -1.058674 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.849584D-01 Symmetry=b3u + MO Center= 1.3D-10, 8.5D-13, 1.3D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.324347 9 C s 84 1.324347 10 C s + 778 -1.324347 75 C s 792 -1.324347 76 C s + 394 -1.119990 39 C s 408 -1.119990 40 C s + 454 1.119990 45 C s 468 1.119990 46 C s + 117 0.979690 14 C px 131 0.979690 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.849793D-01 Symmetry=ag + MO Center= -2.8D-12, -1.2D-12, 7.5D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.140230 42 C s 438 1.140230 43 C s + 116 0.880274 14 C s 130 0.880274 15 C s + 732 0.880274 70 C s 746 0.880274 71 C s + 70 -0.848091 9 C s 84 -0.848091 10 C s + 778 -0.848091 75 C s 792 -0.848091 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.993467D-01 Symmetry=b1g + MO Center= -1.8D-12, -3.4D-13, -1.5D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.075155 42 C px 439 -1.075155 43 C px + 395 1.050602 39 C px 409 -1.050602 40 C px + 455 1.050602 45 C px 469 -1.050602 46 C px + 306 -0.915787 31 C s 320 0.915787 32 C s + 542 0.915787 53 C s 556 -0.915787 54 C s + + Vector 292 Occ=0.000000D+00 E= 4.994346D-01 Symmetry=b3u + MO Center= 1.3D-10, -1.3D-11, 7.2D-15, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.658375 29 C s 292 1.658375 30 C s + 570 -1.658375 55 C s 584 -1.658375 56 C s + 308 1.294437 31 C py 322 -1.294437 32 C py + 544 -1.294437 53 C py 558 1.294437 54 C py + 98 -1.266426 11 N s 764 1.266426 74 N s + + Vector 293 Occ=0.000000D+00 E= 5.032145D-01 Symmetry=b2u + MO Center= 3.1D-12, -2.7D-10, -2.1D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.145613 35 C s 352 -1.145613 36 C s + 510 1.145613 49 C s 524 -1.145613 50 C s + 10 0.857932 3 C s 24 -0.857932 4 C s + 838 0.857932 81 C s 852 -0.857932 82 C s + 233 -0.816992 24 C px 247 0.816992 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.043965D-01 Symmetry=ag + MO Center= -2.7D-12, 8.7D-12, 6.3D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.549161 29 C s 292 1.549161 30 C s + 570 1.549161 55 C s 584 1.549161 56 C s + 308 1.409667 31 C py 322 -1.409667 32 C py + 544 1.409667 53 C py 558 -1.409667 54 C py + 264 -1.173378 28 N s 598 -1.173378 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.188841D-01 Symmetry=b2u + MO Center= -6.6D-12, 1.9D-10, -4.2D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.089964 22 C px 219 -1.089964 23 C px + 645 -1.089964 62 C px 659 1.089964 63 C px + 145 1.071205 16 C px 159 -1.071205 17 C px + 705 -1.071205 68 C px 719 1.071205 69 C px + 234 0.818019 24 C py 248 0.818019 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.193181D-01 Symmetry=b1g + MO Center= -1.9D-09, 4.7D-09, 8.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162490 22 C px 219 -1.162490 23 C px + 645 1.162490 62 C px 659 -1.162490 63 C px + 145 1.123989 16 C px 159 -1.123989 17 C px + 705 1.123989 68 C px 719 -1.123989 69 C px + 234 0.817924 24 C py 248 0.817924 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.280997D-01 Symmetry=ag + MO Center= -9.1D-12, -1.7D-11, 1.2D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.593722 24 C px 247 1.593722 25 C px + 617 -1.593722 60 C px 631 -1.593722 61 C px + 279 1.397298 29 C px 293 1.397298 30 C px + 571 -1.397298 55 C px 585 -1.397298 56 C px + 264 -1.329996 28 N s 598 -1.329996 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.292546D-01 Symmetry=b2u + MO Center= 1.1D-09, 1.2D-10, -3.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.373655 14 C px 131 1.373655 15 C px + 733 1.373655 70 C px 747 -1.373655 71 C px + 72 1.315002 9 C py 86 1.315002 10 C py + 780 1.315002 75 C py 794 1.315002 76 C py + 44 1.195326 7 C py 58 1.195326 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.300958D-01 Symmetry=b1g + MO Center= 1.0D-12, -1.3D-12, -4.2D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.353330 14 C px 131 1.353330 15 C px + 733 -1.353330 70 C px 747 1.353330 71 C px + 72 1.332329 9 C py 86 1.332329 10 C py + 780 -1.332329 75 C py 794 -1.332329 76 C py + 44 1.255835 7 C py 58 1.255835 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.306939D-01 Symmetry=b3u + MO Center= -7.9D-12, -5.7D-09, -1.5D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356636 11 N s 764 -1.356636 74 N s + 205 1.172006 22 C px 219 1.172006 23 C px + 645 1.172006 62 C px 659 1.172006 63 C px + 116 -1.061714 14 C s 130 -1.061714 15 C s + 732 1.061714 70 C s 746 1.061714 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.310938D-01 Symmetry=ag + MO Center= -2.3D-12, -9.5D-14, -3.3D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.255547 11 N s 764 1.255547 74 N s + 205 1.154027 22 C px 219 1.154027 23 C px + 645 -1.154027 62 C px 659 -1.154027 63 C px + 116 -1.102916 14 C s 130 -1.102916 15 C s + 732 -1.102916 70 C s 746 -1.102916 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.388775D-01 Symmetry=b3u + MO Center= -4.1D-10, 1.3D-10, 5.1D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604689 24 C px 247 1.604689 25 C px + 617 1.604689 60 C px 631 1.604689 61 C px + 279 1.435185 29 C px 293 1.435185 30 C px + 571 1.435185 55 C px 585 1.435185 56 C px + 176 1.236465 20 N s 190 1.236465 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.456808D-01 Symmetry=b1g + MO Center= -1.4D-12, 2.1D-12, -6.5D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626946 3 C py 26 1.626946 4 C py + 840 -1.626946 81 C py 854 -1.626946 82 C py + 10 1.452190 3 C s 24 -1.452190 4 C s + 838 -1.452190 81 C s 852 1.452190 82 C s + 44 -1.172219 7 C py 58 -1.172219 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.464299D-01 Symmetry=b2u + MO Center= -1.8D-10, 8.3D-11, 3.7D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658868 3 C py 26 1.658868 4 C py + 840 1.658868 81 C py 854 1.658868 82 C py + 10 1.522489 3 C s 24 -1.522489 4 C s + 838 1.522489 81 C s 852 -1.522489 82 C s + 44 -1.184701 7 C py 58 -1.184701 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.658382D-01 Symmetry=b1g + MO Center= 4.5D-12, 3.3D-13, -1.5D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.745891 35 C py 354 1.745891 36 C py + 512 -1.745891 49 C py 526 -1.745891 50 C py + 308 -1.527848 31 C py 322 -1.527848 32 C py + 544 1.527848 53 C py 558 1.527848 54 C py + 425 -1.443336 42 C px 439 1.443336 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.672504D-01 Symmetry=b1u + MO Center= 3.4D-14, -4.4D-14, 7.2D-14, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364264 39 C pz 407 0.364264 40 C pz + 453 0.364264 45 C pz 467 0.364264 46 C pz + 423 0.284588 42 C pz 437 0.284588 43 C pz + 397 -0.274984 39 C pz 411 -0.274984 40 C pz + 457 -0.274984 45 C pz 471 -0.274984 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.714966D-01 Symmetry=b2u + MO Center= 8.8D-10, -2.9D-12, 1.4D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.251908 35 C py 354 2.251908 36 C py + 512 2.251908 49 C py 526 2.251908 50 C py + 308 -1.341775 31 C py 322 -1.341775 32 C py + 544 -1.341775 53 C py 558 -1.341775 54 C py + 266 -1.198728 28 N py 600 -1.198728 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.804792D-01 Symmetry=b2g + MO Center= 6.7D-12, 1.2D-14, -4.4D-15, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.290130 35 C pz 351 0.290130 36 C pz + 509 -0.290130 49 C pz 523 -0.290130 50 C pz + 341 -0.227997 35 C pz 355 -0.227997 36 C pz + 513 0.227997 49 C pz 527 0.227997 50 C pz + 277 0.222300 29 C pz 291 0.222300 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.817321D-01 Symmetry=b2u + MO Center= -1.1D-10, -3.4D-11, 3.4D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.458299 29 C s 292 -1.458299 30 C s + 570 1.458299 55 C s 584 -1.458299 56 C s + 307 1.267042 31 C px 321 -1.267042 32 C px + 543 -1.267042 53 C px 557 1.267042 54 C px + 42 1.045942 7 C s 56 -1.045942 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.820800D-01 Symmetry=b1g + MO Center= -3.6D-12, -1.1D-12, 2.5D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.342623 29 C s 292 -1.342623 30 C s + 570 -1.342623 55 C s 584 1.342623 56 C s + 307 1.298762 31 C px 321 -1.298762 32 C px + 543 1.298762 53 C px 557 -1.298762 54 C px + 42 1.118029 7 C s 56 -1.118029 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.878758D-01 Symmetry=b1u + MO Center= -4.5D-13, -1.5D-13, -6.7D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187747 9 C pz 83 0.187747 10 C pz + 777 0.187747 75 C pz 791 0.187747 76 C pz + 277 0.186415 29 C pz 291 0.186415 30 C pz + 569 0.186415 55 C pz 583 0.186415 56 C pz + 73 -0.162537 9 C pz 87 -0.162537 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.938688D-01 Symmetry=ag + MO Center= 1.7D-07, 9.9D-10, -4.0D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.565482 29 C s 292 1.565482 30 C s + 570 1.565482 55 C s 584 1.565482 56 C s + 144 1.529513 16 C s 158 1.529513 17 C s + 704 1.529513 68 C s 718 1.529513 69 C s + 204 -1.377285 22 C s 218 -1.377285 23 C s + + Vector 313 Occ=0.000000D+00 E= 5.940303D-01 Symmetry=b2g + MO Center= 6.5D-13, -2.0D-14, -2.3D-14, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267647 9 C pz 83 0.267647 10 C pz + 777 -0.267647 75 C pz 791 -0.267647 76 C pz + 73 -0.236643 9 C pz 87 -0.236643 10 C pz + 781 0.236643 75 C pz 795 0.236643 76 C pz + 9 0.190747 3 C pz 23 0.190747 4 C pz + + Vector 314 Occ=0.000000D+00 E= 5.943209D-01 Symmetry=b3u + MO Center= -1.6D-07, 8.4D-10, -9.2D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.570161 29 C s 292 1.570161 30 C s + 570 -1.570161 55 C s 584 -1.570161 56 C s + 144 1.559591 16 C s 158 1.559591 17 C s + 704 -1.559591 68 C s 718 -1.559591 69 C s + 204 -1.410599 22 C s 218 -1.410599 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.950325D-01 Symmetry=b3g + MO Center= 7.6D-13, 1.7D-12, 3.6D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212883 29 C pz 291 -0.212883 30 C pz + 569 0.212883 55 C pz 583 -0.212883 56 C pz + 203 0.209338 22 C pz 217 -0.209338 23 C pz + 643 0.209338 62 C pz 657 -0.209338 63 C pz + 143 0.203032 16 C pz 157 -0.203032 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.950874D-01 Symmetry=au + MO Center= 1.1D-13, 3.1D-15, -1.9D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211811 29 C pz 291 -0.211811 30 C pz + 569 -0.211811 55 C pz 583 0.211811 56 C pz + 203 0.209485 22 C pz 217 -0.209485 23 C pz + 643 -0.209485 62 C pz 657 0.209485 63 C pz + 143 0.203837 16 C pz 157 -0.203837 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.982941D-01 Symmetry=b2u + MO Center= -1.1D-10, -1.1D-09, 5.5D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.729756 42 C s 438 -2.729756 43 C s + 395 -2.078866 39 C px 409 2.078866 40 C px + 455 2.078866 45 C px 469 -2.078866 46 C px + 426 1.963925 42 C py 440 1.963925 43 C py + 394 -1.802237 39 C s 408 1.802237 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.996469D-01 Symmetry=b1u + MO Center= -3.3D-15, -4.1D-14, 2.4D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.227002 9 C pz 83 0.227002 10 C pz + 777 0.227002 75 C pz 791 0.227002 76 C pz + 73 -0.205678 9 C pz 87 -0.205678 10 C pz + 781 -0.205678 75 C pz 795 -0.205678 76 C pz + 305 -0.198886 31 C pz 319 -0.198886 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.030700D-01 Symmetry=ag + MO Center= 4.6D-12, 4.2D-12, 1.5D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.897659 7 C py 58 -0.897659 8 C py + 808 0.897659 77 C py 822 -0.897659 78 C py + 98 -0.786929 11 N s 764 -0.786929 74 N s + 70 0.601419 9 C s 84 0.601419 10 C s + 778 0.601419 75 C s 792 0.601419 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.031543D-01 Symmetry=b3u + MO Center= -9.1D-09, 2.1D-10, 1.5D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.977066 7 C py 58 -0.977066 8 C py + 808 -0.977066 77 C py 822 0.977066 78 C py + 98 -0.840381 11 N s 764 0.840381 74 N s + 70 0.699097 9 C s 84 0.699097 10 C s + 778 -0.699097 75 C s 792 -0.699097 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.046026D-01 Symmetry=b1g + MO Center= 1.3D-12, -8.4D-14, 2.2D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.812760 14 C px 131 -1.812760 15 C px + 733 1.812760 70 C px 747 -1.812760 71 C px + 10 -1.561411 3 C s 24 1.561411 4 C s + 838 1.561411 81 C s 852 -1.561411 82 C s + 233 -1.497182 24 C px 247 1.497182 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.099535D-01 Symmetry=b2u + MO Center= 6.9D-12, 4.4D-11, 1.9D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.588941 42 C s 438 -2.588941 43 C s + 395 -2.049282 39 C px 409 2.049282 40 C px + 455 2.049282 45 C px 469 -2.049282 46 C px + 426 1.914619 42 C py 440 1.914619 43 C py + 10 1.698863 3 C s 24 -1.698863 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.125411D-01 Symmetry=ag + MO Center= 2.7D-13, 6.6D-13, -6.9D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.917595 39 C s 408 0.917595 40 C s + 454 0.917595 45 C s 468 0.917595 46 C s + 308 -0.561121 31 C py 322 0.561121 32 C py + 544 -0.561121 53 C py 558 0.561121 54 C py + 278 -0.530488 29 C s 292 -0.530488 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.155511D-01 Symmetry=b2g + MO Center= 6.0D-12, 1.3D-13, -8.3D-15, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218956 3 C pz 23 0.218956 4 C pz + 837 -0.218956 81 C pz 851 -0.218956 82 C pz + 203 -0.207099 22 C pz 217 -0.207099 23 C pz + 643 0.207099 62 C pz 657 0.207099 63 C pz + 231 -0.192257 24 C pz 245 -0.192257 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.178477D-01 Symmetry=b3g + MO Center= 3.1D-13, 1.1D-12, 1.6D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282949 9 C pz 83 -0.282949 10 C pz + 277 -0.282666 29 C pz 291 0.282666 30 C pz + 569 -0.282666 55 C pz 583 0.282666 56 C pz + 777 0.282949 75 C pz 791 -0.282949 76 C pz + 281 0.277228 29 C pz 295 -0.277228 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.181449D-01 Symmetry=au + MO Center= 5.5D-13, 1.4D-13, -5.4D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284706 9 C pz 83 -0.284706 10 C pz + 277 -0.284948 29 C pz 291 0.284948 30 C pz + 569 0.284948 55 C pz 583 -0.284948 56 C pz + 777 -0.284706 75 C pz 791 0.284706 76 C pz + 281 0.279242 29 C pz 295 -0.279242 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.199566D-01 Symmetry=b1g + MO Center= -3.8D-12, 7.6D-13, -5.1D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.266267 35 C px 353 -1.266267 36 C px + 511 1.266267 49 C px 525 -1.266267 50 C px + 116 1.137812 14 C s 130 -1.137812 15 C s + 732 -1.137812 70 C s 746 1.137812 71 C s + 10 1.129367 3 C s 24 -1.129367 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.233768D-01 Symmetry=b1u + MO Center= -5.2D-10, -1.0D-11, -1.3D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230879 22 C pz 217 -0.230879 23 C pz + 643 -0.230879 62 C pz 657 -0.230879 63 C pz + 9 0.229076 3 C pz 23 0.229076 4 C pz + 837 0.229076 81 C pz 851 0.229076 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.292766D-01 Symmetry=ag + MO Center= -2.7D-12, -3.9D-12, 9.5D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.045736 9 C s 84 1.045736 10 C s + 778 1.045736 75 C s 792 1.045736 76 C s + 117 0.888618 14 C px 131 0.888618 15 C px + 733 -0.888618 70 C px 747 -0.888618 71 C px + 176 -0.813019 20 N s 190 -0.813019 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.295842D-01 Symmetry=b3u + MO Center= -6.0D-11, 3.4D-11, 1.2D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.942881 9 C s 84 0.942881 10 C s + 778 -0.942881 75 C s 792 -0.942881 76 C s + 117 0.818771 14 C px 131 0.818771 15 C px + 733 0.818771 70 C px 747 0.818771 71 C px + 176 -0.747054 20 N s 190 -0.747054 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.330716D-01 Symmetry=b2u + MO Center= -2.7D-08, -8.5D-10, -1.7D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.459602 42 C s 438 -2.459602 43 C s + 426 1.960999 42 C py 440 1.960999 43 C py + 395 -1.933067 39 C px 409 1.933067 40 C px + 455 1.933067 45 C px 469 -1.933067 46 C px + 394 -1.816987 39 C s 408 1.816987 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.389809D-01 Symmetry=b2g + MO Center= 5.4D-10, 1.6D-13, 1.5D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249121 31 C pz 323 0.249121 32 C pz + 545 -0.249121 53 C pz 559 -0.249121 54 C pz + 143 0.234900 16 C pz 157 0.234900 17 C pz + 703 -0.234900 68 C pz 717 -0.234900 69 C pz + 147 -0.224164 16 C pz 161 -0.224164 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.390297D-01 Symmetry=b3u + MO Center= 2.6D-10, -3.3D-11, 1.5D-13, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.445805 42 C px 435 0.445805 43 C px + 70 0.394129 9 C s 84 0.394129 10 C s + 778 -0.394129 75 C s 792 -0.394129 76 C s + 425 -0.358525 42 C px 439 -0.358525 43 C px + 338 -0.333973 35 C s 352 -0.333973 36 C s + + Vector 334 Occ=0.000000D+00 E= 6.391310D-01 Symmetry=b1g + MO Center= 2.6D-08, 8.5D-14, 6.6D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.533860 39 C py 410 1.533860 40 C py + 456 -1.533860 45 C py 470 -1.533860 46 C py + 425 -1.280138 42 C px 439 1.280138 43 C px + 144 1.143741 16 C s 158 -1.143741 17 C s + 704 -1.143741 68 C s 718 1.143741 69 C s + + Vector 335 Occ=0.000000D+00 E= 6.506781D-01 Symmetry=ag + MO Center= 4.3D-09, -3.8D-09, 1.3D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469630 22 C s 218 0.469630 23 C s + 644 0.469630 62 C s 658 0.469630 63 C s + 205 -0.404515 22 C px 219 -0.404515 23 C px + 645 0.404515 62 C px 659 0.404515 63 C px + 144 -0.347443 16 C s 158 -0.347443 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.511450D-01 Symmetry=b3g + MO Center= -5.7D-09, 3.1D-10, 2.9D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.379415 42 C pz 441 -0.379415 43 C pz + 423 -0.331184 42 C pz 437 0.331184 43 C pz + 203 0.226573 22 C pz 217 -0.226573 23 C pz + 643 0.226573 62 C pz 657 -0.226573 63 C pz + 207 -0.209856 22 C pz 221 0.209856 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.524669D-01 Symmetry=b1g + MO Center= 3.5D-08, -4.0D-09, -2.9D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.564018 42 C px 439 -0.564018 43 C px + 396 -0.532116 39 C py 410 -0.532116 40 C py + 456 0.532116 45 C py 470 0.532116 46 C py + 44 0.491041 7 C py 58 0.491041 8 C py + 808 -0.491041 77 C py 822 -0.491041 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.536996D-01 Symmetry=b1u + MO Center= -2.1D-14, -1.2D-10, 2.0D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314498 42 C pz 441 0.314498 43 C pz + 423 -0.263434 42 C pz 437 -0.263434 43 C pz + 147 -0.229673 16 C pz 161 -0.229673 17 C pz + 707 -0.229673 68 C pz 721 -0.229673 69 C pz + 341 -0.224631 35 C pz 355 -0.224631 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.539067D-01 Symmetry=b2u + MO Center= -3.7D-08, 5.3D-09, -3.1D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.576417 29 C s 292 -0.576417 30 C s + 570 0.576417 55 C s 584 -0.576417 56 C s + 424 -0.520093 42 C s 438 0.520093 43 C s + 144 0.482012 16 C s 158 -0.482012 17 C s + 704 0.482012 68 C s 718 -0.482012 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.541336D-01 Symmetry=au + MO Center= 5.7D-09, 5.0D-14, 2.5D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255775 22 C pz 217 -0.255775 23 C pz + 643 -0.255775 62 C pz 657 0.255775 63 C pz + 207 -0.237584 22 C pz 221 0.237584 23 C pz + 647 0.237584 62 C pz 661 -0.237584 63 C pz + 73 0.218934 9 C pz 87 -0.218934 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.544497D-01 Symmetry=b3u + MO Center= 5.2D-09, 3.2D-09, 1.1D-11, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423749 22 C s 218 0.423749 23 C s + 644 -0.423749 62 C s 658 -0.423749 63 C s + 117 -0.327102 14 C px 131 -0.327102 15 C px + 733 -0.327102 70 C px 747 -0.327102 71 C px + 70 -0.324912 9 C s 84 -0.324912 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.579762D-01 Symmetry=ag + MO Center= -9.4D-09, 5.9D-10, 2.5D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.438453 14 C s 130 0.438453 15 C s + 732 0.438453 70 C s 746 0.438453 71 C s + 70 -0.361310 9 C s 84 -0.361310 10 C s + 778 -0.361310 75 C s 792 -0.361310 76 C s + 117 -0.270611 14 C px 131 -0.270611 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.591002D-01 Symmetry=b2u + MO Center= 4.1D-09, -1.8D-09, -5.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670297 39 C s 408 -0.670297 40 C s + 454 0.670297 45 C s 468 -0.670297 46 C s + 424 -0.633981 42 C s 438 0.633981 43 C s + 426 -0.592103 42 C py 440 -0.592103 43 C py + 395 0.462827 39 C px 409 -0.462827 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.617574D-01 Symmetry=b3u + MO Center= -8.6D-10, 2.4D-10, -2.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.375176 14 C s 130 0.375176 15 C s + 732 -0.375176 70 C s 746 -0.375176 71 C s + 425 -0.289649 42 C px 439 -0.289649 43 C px + 206 0.280906 22 C py 220 -0.280906 23 C py + 646 -0.280906 62 C py 660 0.280906 63 C py + + Vector 345 Occ=0.000000D+00 E= 6.618759D-01 Symmetry=b3u + MO Center= -1.6D-09, -2.4D-10, -2.0D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.732463 16 C s 158 0.732463 17 C s + 704 -0.732463 68 C s 718 -0.732463 69 C s + 204 -0.518030 22 C s 218 -0.518030 23 C s + 644 0.518030 62 C s 658 0.518030 63 C s + 145 0.395019 16 C px 159 0.395019 17 C px + + Vector 346 Occ=0.000000D+00 E= 6.619843D-01 Symmetry=ag + MO Center= 3.0D-10, 2.6D-10, -9.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.629323 16 C s 158 0.629323 17 C s + 704 0.629323 68 C s 718 0.629323 69 C s + 204 -0.453068 22 C s 218 -0.453068 23 C s + 644 -0.453068 62 C s 658 -0.453068 63 C s + 206 -0.425130 22 C py 220 0.425130 23 C py + + Vector 347 Occ=0.000000D+00 E= 6.621408D-01 Symmetry=b3g + MO Center= 1.6D-12, -5.2D-12, 2.5D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.622415 42 C pz 441 -0.622415 43 C pz + 423 -0.543188 42 C pz 437 0.543188 43 C pz + 147 0.170150 16 C pz 161 -0.170150 17 C pz + 707 0.170150 68 C pz 721 -0.170150 69 C pz + 143 -0.167045 16 C pz 157 0.167045 17 C pz + + Vector 348 Occ=0.000000D+00 E= 6.622387D-01 Symmetry=b2g + MO Center= -3.6D-11, -1.2D-13, -9.5D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341546 22 C pz 221 0.341546 23 C pz + 647 -0.341546 62 C pz 661 -0.341546 63 C pz + 9 -0.277166 3 C pz 23 -0.277166 4 C pz + 203 -0.276594 22 C pz 217 -0.276594 23 C pz + 309 -0.276177 31 C pz 323 -0.276177 32 C pz + + Vector 349 Occ=0.000000D+00 E= 6.668362D-01 Symmetry=b1g + MO Center= -1.4D-10, 1.1D-09, 2.1D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.027953 39 C py 410 1.027953 40 C py + 456 -1.027953 45 C py 470 -1.027953 46 C py + 425 -0.873773 42 C px 439 0.873773 43 C px + 204 -0.581739 22 C s 218 0.581739 23 C s + 644 0.581739 62 C s 658 -0.581739 63 C s + + Vector 350 Occ=0.000000D+00 E= 6.669745D-01 Symmetry=b1u + MO Center= -4.9D-10, -3.2D-10, -5.9D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321137 42 C pz 441 -0.321137 43 C pz + 207 0.303024 22 C pz 221 0.303024 23 C pz + 647 0.303024 62 C pz 661 0.303024 63 C pz + 13 0.254920 3 C pz 27 0.254920 4 C pz + 841 0.254920 81 C pz 855 0.254920 82 C pz + + Vector 351 Occ=0.000000D+00 E= 6.742819D-01 Symmetry=b3u + MO Center= -1.1D-07, -1.2D-09, 6.0D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611187 39 C s 408 0.611187 40 C s + 454 -0.611187 45 C s 468 -0.611187 46 C s + 306 -0.487433 31 C s 320 -0.487433 32 C s + 542 0.487433 53 C s 556 0.487433 54 C s + 278 -0.448599 29 C s 292 -0.448599 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.756506D-01 Symmetry=ag + MO Center= 1.1D-07, -4.3D-10, -3.5D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.445701 31 C s 320 0.445701 32 C s + 542 0.445701 53 C s 556 0.445701 54 C s + 144 -0.381817 16 C s 158 -0.381817 17 C s + 704 -0.381817 68 C s 718 -0.381817 69 C s + 204 0.371453 22 C s 218 0.371453 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.782421D-01 Symmetry=b2u + MO Center= 6.0D-10, 5.0D-10, -2.1D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.003218 3 C s 24 -1.003218 4 C s + 838 1.003218 81 C s 852 -1.003218 82 C s + 70 -0.839869 9 C s 84 0.839869 10 C s + 778 -0.839869 75 C s 792 0.839869 76 C s + 204 -0.745662 22 C s 218 0.745662 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.829596D-01 Symmetry=b2g + MO Center= 4.9D-10, -2.1D-13, -4.6D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430073 16 C pz 161 0.430073 17 C pz + 707 -0.430073 68 C pz 721 -0.430073 69 C pz + 45 -0.338722 7 C pz 59 -0.338722 8 C pz + 809 0.338722 77 C pz 823 0.338722 78 C pz + 143 -0.296816 16 C pz 157 -0.296816 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.874086D-01 Symmetry=b1g + MO Center= -7.1D-10, -5.8D-10, -8.8D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.866333 9 C s 84 -0.866333 10 C s + 278 -0.865731 29 C s 292 0.865731 30 C s + 570 0.865731 55 C s 584 -0.865731 56 C s + 778 -0.866333 75 C s 792 0.866333 76 C s + 339 -0.734982 35 C px 353 0.734982 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.876732D-01 Symmetry=b2u + MO Center= -4.4D-10, -1.2D-11, -7.7D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.987746 29 C s 292 0.987746 30 C s + 570 -0.987746 55 C s 584 0.987746 56 C s + 70 0.970528 9 C s 84 -0.970528 10 C s + 778 0.970528 75 C s 792 -0.970528 76 C s + 339 -0.722189 35 C px 353 0.722189 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.895819D-01 Symmetry=b1u + MO Center= 1.2D-13, 1.4D-12, 5.5D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439221 42 C pz 441 0.439221 43 C pz + 147 0.397902 16 C pz 161 0.397902 17 C pz + 707 0.397902 68 C pz 721 0.397902 69 C pz + 309 0.368362 31 C pz 323 0.368362 32 C pz + 545 0.368362 53 C pz 559 0.368362 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.905094D-01 Symmetry=au + MO Center= 6.0D-09, -4.4D-11, -2.6D-10, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415444 24 C pz 249 -0.415444 25 C pz + 619 -0.415444 60 C pz 633 0.415444 61 C pz + 341 -0.378454 35 C pz 355 0.378454 36 C pz + 513 0.378454 49 C pz 527 -0.378454 50 C pz + 119 0.359995 14 C pz 133 -0.359995 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.911002D-01 Symmetry=b1g + MO Center= -2.0D-10, 1.1D-09, 2.3D-10, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.478650 39 C py 410 1.478650 40 C py + 456 -1.478650 45 C py 470 -1.478650 46 C py + 425 -1.331046 42 C px 439 1.331046 43 C px + 10 -1.124065 3 C s 24 1.124065 4 C s + 838 1.124065 81 C s 852 -1.124065 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.923447D-01 Symmetry=b3g + MO Center= -6.4D-09, 4.3D-11, -2.5D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.405174 24 C pz 249 -0.405174 25 C pz + 619 0.405174 60 C pz 633 -0.405174 61 C pz + 119 0.396019 14 C pz 133 -0.396019 15 C pz + 735 0.396019 70 C pz 749 -0.396019 71 C pz + 341 -0.352709 35 C pz 355 0.352709 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.973126D-01 Symmetry=b3u + MO Center= -2.7D-10, 1.3D-10, 5.3D-14, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.729092 28 N s 598 -0.729092 57 N s + 308 -0.562233 31 C py 322 0.562233 32 C py + 544 0.562233 53 C py 558 -0.562233 54 C py + 306 -0.522523 31 C s 320 -0.522523 32 C s + 542 0.522523 53 C s 556 0.522523 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.986202D-01 Symmetry=ag + MO Center= -7.8D-10, -1.1D-10, 1.9D-11, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.612694 22 C s 218 0.612694 23 C s + 644 0.612694 62 C s 658 0.612694 63 C s + 144 -0.548478 16 C s 158 -0.548478 17 C s + 264 -0.547239 28 N s 598 -0.547239 57 N s + 704 -0.548478 68 C s 718 -0.548478 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.028288D-01 Symmetry=b3u + MO Center= 1.4D-08, -5.8D-09, 1.7D-11, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924176 22 C s 218 0.924176 23 C s + 644 -0.924176 62 C s 658 -0.924176 63 C s + 144 -0.824416 16 C s 158 -0.824416 17 C s + 704 0.824416 68 C s 718 0.824416 69 C s + 146 -0.554306 16 C py 160 0.554306 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.049568D-01 Symmetry=au + MO Center= 5.2D-09, -1.4D-11, -2.0D-11, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388475 3 C pz 27 -0.388475 4 C pz + 841 -0.388475 81 C pz 855 0.388475 82 C pz + 207 0.355032 22 C pz 221 -0.355032 23 C pz + 647 -0.355032 62 C pz 661 0.355032 63 C pz + 147 -0.299826 16 C pz 161 0.299826 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.073842D-01 Symmetry=b3g + MO Center= -5.0D-09, -3.6D-13, -2.9D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366831 16 C pz 161 -0.366831 17 C pz + 707 0.366831 68 C pz 721 -0.366831 69 C pz + 207 -0.355606 22 C pz 221 0.355606 23 C pz + 647 -0.355606 62 C pz 661 0.355606 63 C pz + 13 -0.324072 3 C pz 27 0.324072 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.076984D-01 Symmetry=b2u + MO Center= -5.3D-10, -3.2D-10, 3.4D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.079420 22 C s 218 1.079420 23 C s + 644 -1.079420 62 C s 658 1.079420 63 C s + 144 1.005699 16 C s 158 -1.005699 17 C s + 704 1.005699 68 C s 718 -1.005699 69 C s + 205 0.521324 22 C px 219 -0.521324 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.098115D-01 Symmetry=ag + MO Center= -1.2D-08, 3.1D-10, -6.9D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632074 22 C s 218 -0.632074 23 C s + 644 -0.632074 62 C s 658 -0.632074 63 C s + 144 0.625803 16 C s 158 0.625803 17 C s + 704 0.625803 68 C s 718 0.625803 69 C s + 116 -0.488226 14 C s 130 -0.488226 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.105977D-01 Symmetry=b1g + MO Center= -1.7D-10, 6.3D-09, 2.4D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183118 22 C s 218 1.183118 23 C s + 644 1.183118 62 C s 658 -1.183118 63 C s + 144 1.138650 16 C s 158 -1.138650 17 C s + 704 -1.138650 68 C s 718 1.138650 69 C s + 396 -0.822498 39 C py 410 -0.822498 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.156415D-01 Symmetry=b2u + MO Center= -1.3D-10, 1.2D-11, 3.5D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.488119 3 C s 24 -1.488119 4 C s + 838 1.488119 81 C s 852 -1.488119 82 C s + 11 0.840416 3 C px 25 -0.840416 4 C px + 839 -0.840416 81 C px 853 0.840416 82 C px + 12 0.616809 3 C py 26 0.616809 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.161064D-01 Symmetry=b1g + MO Center= -2.1D-10, -5.2D-11, 4.8D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190499 3 C s 24 -1.190499 4 C s + 838 -1.190499 81 C s 852 1.190499 82 C s + 11 0.694523 3 C px 25 -0.694523 4 C px + 839 0.694523 81 C px 853 -0.694523 82 C px + 396 0.596538 39 C py 410 0.596538 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.174340D-01 Symmetry=b3u + MO Center= -7.0D-11, -2.3D-11, -4.2D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.555225 11 N s 764 -0.555225 74 N s + 264 -0.508167 28 N s 598 0.508167 57 N s + 44 -0.457270 7 C py 58 0.457270 8 C py + 808 0.457270 77 C py 822 -0.457270 78 C py + 278 -0.358191 29 C s 292 -0.358191 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.199169D-01 Symmetry=ag + MO Center= 4.3D-09, 2.3D-10, -3.1D-11, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.453860 11 N s 764 0.453860 74 N s + 424 -0.437149 42 C s 438 -0.437149 43 C s + 44 -0.411062 7 C py 58 0.411062 8 C py + 808 -0.411062 77 C py 822 0.411062 78 C py + 278 -0.314258 29 C s 292 -0.314258 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.230063D-01 Symmetry=b2g + MO Center= 3.4D-12, 2.0D-11, -1.4D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427612 22 C pz 221 0.427612 23 C pz + 647 -0.427612 62 C pz 661 -0.427612 63 C pz + 45 0.420811 7 C pz 59 0.420811 8 C pz + 809 -0.420811 77 C pz 823 -0.420811 78 C pz + 235 -0.389242 24 C pz 249 -0.389242 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.265001D-01 Symmetry=b1u + MO Center= 2.7D-13, 3.6D-11, 7.2D-11, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489545 42 C pz 441 -0.489545 43 C pz + 235 0.450265 24 C pz 249 0.450265 25 C pz + 619 0.450265 60 C pz 633 0.450265 61 C pz + 207 -0.360464 22 C pz 221 -0.360464 23 C pz + 647 -0.360464 62 C pz 661 -0.360464 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.276489D-01 Symmetry=ag + MO Center= 1.3D-07, -1.8D-09, 1.6D-10, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578208 11 N s 764 -0.578208 74 N s + 44 0.526406 7 C py 58 -0.526406 8 C py + 808 0.526406 77 C py 822 -0.526406 78 C py + 233 -0.410518 24 C px 247 -0.410518 25 C px + 617 0.410518 60 C px 631 0.410518 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.289742D-01 Symmetry=b1g + MO Center= -4.3D-10, 1.1D-10, -1.1D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.010121 3 C s 24 -1.010121 4 C s + 838 -1.010121 81 C s 852 1.010121 82 C s + 12 0.547745 3 C py 26 0.547745 4 C py + 840 -0.547745 81 C py 854 -0.547745 82 C py + 425 -0.512179 42 C px 439 0.512179 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.295481D-01 Symmetry=b3u + MO Center= -1.4D-07, -7.1D-11, 2.2D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.576867 11 N s 764 -0.576867 74 N s + 233 0.570849 24 C px 247 0.570849 25 C px + 617 0.570849 60 C px 631 0.570849 61 C px + 44 -0.521389 7 C py 58 0.521389 8 C py + 808 0.521389 77 C py 822 -0.521389 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.333696D-01 Symmetry=au + MO Center= 3.1D-11, 5.5D-14, -8.8D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460831 16 C pz 161 -0.460831 17 C pz + 707 -0.460831 68 C pz 721 0.460831 69 C pz + 207 -0.445044 22 C pz 221 0.445044 23 C pz + 647 0.445044 62 C pz 661 -0.445044 63 C pz + 13 0.392313 3 C pz 27 -0.392313 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.352664D-01 Symmetry=b2u + MO Center= 4.2D-08, -5.2D-10, -2.0D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.899416 3 C s 24 -0.899416 4 C s + 838 0.899416 81 C s 852 -0.899416 82 C s + 12 0.569064 3 C py 26 0.569064 4 C py + 840 0.569064 81 C py 854 0.569064 82 C py + 339 0.443469 35 C px 353 -0.443469 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.358487D-01 Symmetry=b2g + MO Center= 1.0D-11, 3.4D-11, -1.6D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545118 29 C pz 295 0.545118 30 C pz + 573 -0.545118 55 C pz 587 -0.545118 56 C pz + 73 0.511965 9 C pz 87 0.511965 10 C pz + 781 -0.511965 75 C pz 795 -0.511965 76 C pz + 235 -0.333567 24 C pz 249 -0.333567 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.363734D-01 Symmetry=b1u + MO Center= -1.7D-13, 5.1D-11, -1.4D-10, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.524854 29 C pz 295 0.524854 30 C pz + 573 0.524854 55 C pz 587 0.524854 56 C pz + 73 0.515791 9 C pz 87 0.515791 10 C pz + 781 0.515791 75 C pz 795 0.515791 76 C pz + 45 -0.366646 7 C pz 59 -0.366646 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.366231D-01 Symmetry=b3g + MO Center= -2.4D-11, -1.7D-11, 1.6D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468121 3 C pz 27 -0.468121 4 C pz + 841 0.468121 81 C pz 855 -0.468121 82 C pz + 207 -0.449170 22 C pz 221 0.449170 23 C pz + 647 -0.449170 62 C pz 661 0.449170 63 C pz + 341 -0.446403 35 C pz 355 0.446403 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.379269D-01 Symmetry=ag + MO Center= 2.1D-10, 1.9D-09, -5.5D-12, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.833023 28 N s 598 0.833023 57 N s + 306 -0.726249 31 C s 320 -0.726249 32 C s + 542 -0.726249 53 C s 556 -0.726249 54 C s + 308 -0.377600 31 C py 322 0.377600 32 C py + 544 -0.377600 53 C py 558 0.377600 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.416490D-01 Symmetry=b1g + MO Center= -5.3D-08, 3.7D-10, 4.8D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.502849 42 C px 439 0.502849 43 C px + 232 0.464174 24 C s 246 -0.464174 25 C s + 616 -0.464174 60 C s 630 0.464174 61 C s + 279 0.431494 29 C px 293 -0.431494 30 C px + 571 0.431494 55 C px 585 -0.431494 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.628650D-01 Symmetry=au + MO Center= 1.4D-11, -5.1D-14, -8.2D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657594 39 C pz 411 -0.657594 40 C pz + 457 -0.657594 45 C pz 471 0.657594 46 C pz + 235 0.375653 24 C pz 249 -0.375653 25 C pz + 393 -0.377344 39 C pz 407 0.377344 40 C pz + 453 0.377344 45 C pz 467 -0.377344 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.652943D-01 Symmetry=b2u + MO Center= 1.1D-08, -1.2D-11, 5.1D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248003 42 C py 440 -1.248003 43 C py + 424 -1.157315 42 C s 438 1.157315 43 C s + 395 1.141627 39 C px 409 -1.141627 40 C px + 455 -1.141627 45 C px 469 1.141627 46 C px + 394 0.847941 39 C s 408 -0.847941 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.689404D-01 Symmetry=b1g + MO Center= 9.0D-10, -2.2D-10, -4.0D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.439012 39 C py 410 3.439012 40 C py + 456 -3.439012 45 C py 470 -3.439012 46 C py + 425 -2.816695 42 C px 439 2.816695 43 C px + 366 2.307792 37 N s 380 -2.307792 38 N s + 482 -2.307792 47 N s 496 2.307792 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.699391D-01 Symmetry=b3u + MO Center= -5.4D-10, -5.4D-10, -1.3D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681193 28 N s 598 -0.681193 57 N s + 307 0.632734 31 C px 321 0.632734 32 C px + 543 0.632734 53 C px 557 0.632734 54 C px + 306 -0.543235 31 C s 320 -0.543235 32 C s + 542 0.543235 53 C s 556 0.543235 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.739271D-01 Symmetry=b2g + MO Center= 1.4D-08, 3.7D-11, -1.2D-11, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506414 16 C pz 161 0.506414 17 C pz + 707 -0.506414 68 C pz 721 -0.506414 69 C pz + 119 -0.371362 14 C pz 133 -0.371362 15 C pz + 735 0.371362 70 C pz 749 0.371362 71 C pz + 45 0.362026 7 C pz 59 0.362026 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.741112D-01 Symmetry=b2u + MO Center= 3.0D-12, 2.0D-10, 4.6D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.515374 37 N s 380 -1.515374 38 N s + 482 1.515374 47 N s 496 -1.515374 48 N s + 339 -1.324892 35 C px 353 1.324892 36 C px + 511 1.324892 49 C px 525 -1.324892 50 C px + 395 1.310817 39 C px 409 -1.310817 40 C px + + Vector 391 Occ=0.000000D+00 E= 7.741113D-01 Symmetry=b1u + MO Center= -1.4D-08, 2.9D-12, -1.6D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.498058 42 C pz 441 0.498058 43 C pz + 119 0.466560 14 C pz 133 0.466560 15 C pz + 735 0.466560 70 C pz 749 0.466560 71 C pz + 147 -0.398884 16 C pz 161 -0.398884 17 C pz + 707 -0.398884 68 C pz 721 -0.398884 69 C pz + + Vector 392 Occ=0.000000D+00 E= 7.759792D-01 Symmetry=ag + MO Center= 4.2D-11, -4.2D-11, -3.2D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939004 11 N s 764 -0.939004 74 N s + 42 0.897168 7 C s 56 0.897168 8 C s + 806 0.897168 77 C s 820 0.897168 78 C s + 72 -0.645427 9 C py 86 0.645427 10 C py + 780 -0.645427 75 C py 794 0.645427 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.760485D-01 Symmetry=b3u + MO Center= -1.2D-10, -3.2D-10, 8.3D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965816 11 N s 764 0.965816 74 N s + 42 0.913121 7 C s 56 0.913121 8 C s + 806 -0.913121 77 C s 820 -0.913121 78 C s + 72 -0.659075 9 C py 86 0.659075 10 C py + 780 0.659075 75 C py 794 -0.659075 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.767541D-01 Symmetry=ag + MO Center= 1.1D-10, 1.3D-10, 1.4D-11, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592557 31 C px 321 0.592557 32 C px + 543 -0.592557 53 C px 557 -0.592557 54 C px + 264 0.509916 28 N s 598 0.509916 57 N s + 338 -0.500903 35 C s 352 -0.500903 36 C s + 510 -0.500903 49 C s 524 -0.500903 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.879605D-01 Symmetry=b1u + MO Center= 4.3D-10, -6.5D-13, -2.4D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432492 9 C pz 87 0.432492 10 C pz + 781 0.432492 75 C pz 795 0.432492 76 C pz + 207 0.428321 22 C pz 221 0.428321 23 C pz + 647 0.428321 62 C pz 661 0.428321 63 C pz + 147 -0.374777 16 C pz 161 -0.374777 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.963991D-01 Symmetry=b2g + MO Center= -2.0D-11, 1.2D-11, -1.0D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448171 9 C pz 87 0.448171 10 C pz + 781 -0.448171 75 C pz 795 -0.448171 76 C pz + 119 -0.389565 14 C pz 133 -0.389565 15 C pz + 735 0.389565 70 C pz 749 0.389565 71 C pz + 281 -0.333553 29 C pz 295 -0.333553 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.974766D-01 Symmetry=b3g + MO Center= 2.6D-10, 3.3D-12, -1.2D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431745 3 C pz 27 -0.431745 4 C pz + 841 0.431745 81 C pz 855 -0.431745 82 C pz + 281 -0.401950 29 C pz 295 0.401950 30 C pz + 573 -0.401950 55 C pz 587 0.401950 56 C pz + 341 0.394938 35 C pz 355 -0.394938 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.100856D-01 Symmetry=au + MO Center= -3.5D-10, -1.6D-11, -4.1D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.418061 9 C pz 87 -0.418061 10 C pz + 781 -0.418061 75 C pz 795 0.418061 76 C pz + 397 0.366003 39 C pz 411 -0.366003 40 C pz + 457 -0.366003 45 C pz 471 0.366003 46 C pz + 281 0.342940 29 C pz 295 -0.342940 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.262425D-01 Symmetry=b3g + MO Center= -3.1D-13, -5.2D-13, -1.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.551114 31 C pz 323 -0.551114 32 C pz + 545 0.551114 53 C pz 559 -0.551114 54 C pz + 45 0.544916 7 C pz 59 -0.544916 8 C pz + 809 0.544916 77 C pz 823 -0.544916 78 C pz + 341 -0.342196 35 C pz 355 0.342196 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.285305D-01 Symmetry=b2g + MO Center= -1.9D-13, -3.4D-12, -3.9D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.755801 24 C pz 249 0.755801 25 C pz + 619 -0.755801 60 C pz 633 -0.755801 61 C pz + 101 -0.411535 11 N pz 767 0.411535 74 N pz + 179 -0.364561 20 N pz 193 -0.364561 21 N pz + 675 0.364561 64 N pz 689 0.364561 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.308391D-01 Symmetry=b1u + MO Center= -1.7D-11, 1.6D-11, 1.5D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.765054 24 C pz 249 0.765054 25 C pz + 619 0.765054 60 C pz 633 0.765054 61 C pz + 101 -0.459511 11 N pz 767 -0.459511 74 N pz + 179 -0.442293 20 N pz 193 -0.442293 21 N pz + 675 -0.442293 64 N pz 689 -0.442293 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.313139D-01 Symmetry=au + MO Center= 4.3D-11, -9.0D-12, -3.6D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526743 7 C pz 59 0.526743 8 C pz + 809 0.526743 77 C pz 823 -0.526743 78 C pz + 119 0.510159 14 C pz 133 -0.510159 15 C pz + 735 -0.510159 70 C pz 749 0.510159 71 C pz + 13 0.480991 3 C pz 27 -0.480991 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.405967D-01 Symmetry=b1u + MO Center= 1.2D-10, 3.0D-12, 7.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683069 14 C pz 133 0.683069 15 C pz + 735 0.683069 70 C pz 749 0.683069 71 C pz + 179 -0.393286 20 N pz 193 -0.393286 21 N pz + 675 -0.393286 64 N pz 689 -0.393286 65 N pz + 267 -0.352192 28 N pz 601 -0.352192 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.511768D-01 Symmetry=b2g + MO Center= 5.6D-11, 6.3D-13, -3.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.639511 14 C pz 133 0.639511 15 C pz + 735 -0.639511 70 C pz 749 -0.639511 71 C pz + 309 0.526308 31 C pz 323 0.526308 32 C pz + 545 -0.526308 53 C pz 559 -0.526308 54 C pz + 179 -0.486997 20 N pz 193 -0.486997 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.610793D-01 Symmetry=b2u + MO Center= 1.7D-10, 2.6D-11, -4.8D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.052873 35 C px 353 -2.052873 36 C px + 511 -2.052873 49 C px 525 2.052873 50 C px + 307 1.565754 31 C px 321 -1.565754 32 C px + 543 -1.565754 53 C px 557 1.565754 54 C px + 426 -1.419112 42 C py 440 -1.419112 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.627254D-01 Symmetry=b3g + MO Center= -3.9D-12, -2.1D-11, -7.7D-15, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564790 14 C pz 133 -0.564790 15 C pz + 735 0.564790 70 C pz 749 -0.564790 71 C pz + 397 -0.554926 39 C pz 411 0.554926 40 C pz + 427 0.557443 42 C pz 441 -0.557443 43 C pz + 457 -0.554926 45 C pz 471 0.554926 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.641973D-01 Symmetry=b1g + MO Center= 8.4D-12, 1.7D-11, -1.4D-12, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.152993 39 C py 410 2.152993 40 C py + 456 -2.152993 45 C py 470 -2.152993 46 C py + 425 -1.481130 42 C px 439 1.481130 43 C px + 280 0.928475 29 C py 294 0.928475 30 C py + 572 -0.928475 55 C py 586 -0.928475 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.699910D-01 Symmetry=au + MO Center= 9.7D-11, -1.3D-11, -3.2D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566302 7 C pz 59 -0.566302 8 C pz + 809 -0.566302 77 C pz 823 0.566302 78 C pz + 73 -0.551420 9 C pz 87 0.551420 10 C pz + 781 0.551420 75 C pz 795 -0.551420 76 C pz + 309 -0.547111 31 C pz 323 0.547111 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.703176D-01 Symmetry=b3g + MO Center= 3.2D-12, -3.9D-11, 3.8D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.612167 7 C pz 59 -0.612167 8 C pz + 809 0.612167 77 C pz 823 -0.612167 78 C pz + 309 -0.594573 31 C pz 323 0.594573 32 C pz + 545 -0.594573 53 C pz 559 0.594573 54 C pz + 73 -0.486504 9 C pz 87 0.486504 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.706489D-01 Symmetry=b3u + MO Center= -4.3D-11, -1.2D-11, 1.7D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.976254 24 C s 246 -0.976254 25 C s + 616 0.976254 60 C s 630 0.976254 61 C s + 116 0.898277 14 C s 130 0.898277 15 C s + 732 -0.898277 70 C s 746 -0.898277 71 C s + 234 -0.826481 24 C py 248 0.826481 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.710521D-01 Symmetry=ag + MO Center= 2.9D-12, 6.9D-11, 2.4D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.986763 24 C s 246 -0.986763 25 C s + 616 -0.986763 60 C s 630 -0.986763 61 C s + 116 0.912490 14 C s 130 0.912490 15 C s + 732 0.912490 70 C s 746 0.912490 71 C s + 234 -0.838142 24 C py 248 0.838142 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.761990D-01 Symmetry=b3u + MO Center= 1.4D-10, 2.3D-10, 2.3D-12, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071452 14 C px 131 -1.071452 15 C px + 733 -1.071452 70 C px 747 -1.071452 71 C px + 98 -1.045952 11 N s 764 1.045952 74 N s + 44 0.991506 7 C py 58 -0.991506 8 C py + 808 -0.991506 77 C py 822 0.991506 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.762926D-01 Symmetry=ag + MO Center= 2.2D-11, -3.3D-11, 4.9D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077763 14 C px 131 -1.077763 15 C px + 733 1.077763 70 C px 747 1.077763 71 C px + 98 -1.026894 11 N s 764 -1.026894 74 N s + 44 0.987684 7 C py 58 -0.987684 8 C py + 808 0.987684 77 C py 822 -0.987684 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.865763D-01 Symmetry=b1g + MO Center= -4.7D-11, 9.8D-11, -1.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.996180 35 C px 353 -1.996180 36 C px + 511 1.996180 49 C px 525 -1.996180 50 C px + 279 -1.694551 29 C px 293 1.694551 30 C px + 571 -1.694551 55 C px 585 1.694551 56 C px + 307 1.501021 31 C px 321 -1.501021 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.871244D-01 Symmetry=au + MO Center= -7.7D-12, -9.8D-13, -2.6D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617107 24 C pz 249 -0.617107 25 C pz + 341 0.614458 35 C pz 355 -0.614458 36 C pz + 513 -0.614458 49 C pz 527 0.614458 50 C pz + 619 -0.617107 60 C pz 633 0.617107 61 C pz + 119 -0.359387 14 C pz 133 0.359387 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.885111D-01 Symmetry=b2u + MO Center= 3.9D-11, 1.0D-10, -1.6D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.423107 24 C px 247 -1.423107 25 C px + 617 -1.423107 60 C px 631 1.423107 61 C px + 306 -1.032903 31 C s 320 1.032903 32 C s + 542 -1.032903 53 C s 556 1.032903 54 C s + 339 -1.026998 35 C px 353 1.026998 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.982759D-01 Symmetry=b3u + MO Center= 3.2D-11, -1.3D-11, -8.7D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.725965 39 C s 408 0.725965 40 C s + 454 -0.725965 45 C s 468 -0.725965 46 C s + 205 0.590709 22 C px 219 0.590709 23 C px + 645 0.590709 62 C px 659 0.590709 63 C px + 116 0.574946 14 C s 130 0.574946 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.983776D-01 Symmetry=ag + MO Center= 1.1D-11, -4.6D-12, 1.7D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.634298 29 C py 294 0.634298 30 C py + 572 -0.634298 55 C py 586 0.634298 56 C py + 205 0.610642 22 C px 219 0.610642 23 C px + 645 -0.610642 62 C px 659 -0.610642 63 C px + 339 -0.556463 35 C px 353 -0.556463 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.071517D-01 Symmetry=ag + MO Center= -4.0D-11, -6.1D-11, -1.0D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177051 7 C py 58 -1.177051 8 C py + 808 1.177051 77 C py 822 -1.177051 78 C py + 11 -1.069608 3 C px 25 -1.069608 4 C px + 839 1.069608 81 C px 853 1.069608 82 C px + 70 1.031348 9 C s 84 1.031348 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.075309D-01 Symmetry=b3u + MO Center= -3.0D-12, -2.9D-11, -2.7D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.174946 7 C py 58 -1.174946 8 C py + 808 -1.174946 77 C py 822 1.174946 78 C py + 11 -1.059312 3 C px 25 -1.059312 4 C px + 839 -1.059312 81 C px 853 -1.059312 82 C px + 70 1.023770 9 C s 84 1.023770 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.096621D-01 Symmetry=b1g + MO Center= -9.3D-12, 4.3D-11, 6.3D-15, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.848320 42 C px 439 1.848320 43 C px + 396 1.781735 39 C py 410 1.781735 40 C py + 456 -1.781735 45 C py 470 -1.781735 46 C py + 339 -1.167425 35 C px 353 1.167425 36 C px + 511 -1.167425 49 C px 525 1.167425 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.114410D-01 Symmetry=b1u + MO Center= 4.1D-09, -1.5D-11, 4.6D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.509721 37 N pz 383 0.509721 38 N pz + 485 0.509721 47 N pz 499 0.509721 48 N pz + 341 -0.403399 35 C pz 355 -0.403399 36 C pz + 513 -0.403399 49 C pz 527 -0.403399 50 C pz + 101 -0.400020 11 N pz 767 -0.400020 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.131903D-01 Symmetry=b2u + MO Center= -6.6D-11, 6.3D-11, -4.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211253 16 C px 159 -1.211253 17 C px + 705 -1.211253 68 C px 719 1.211253 69 C px + 72 1.059543 9 C py 86 1.059543 10 C py + 205 1.058887 22 C px 219 -1.058887 23 C px + 645 -1.058887 62 C px 659 1.058887 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.134387D-01 Symmetry=b2g + MO Center= -4.1D-09, -1.2D-12, -4.8D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722702 37 N pz 383 0.722702 38 N pz + 485 -0.722702 47 N pz 499 -0.722702 48 N pz + 365 -0.435465 37 N pz 379 -0.435465 38 N pz + 481 0.435465 47 N pz 495 0.435465 48 N pz + 341 -0.313285 35 C pz 355 -0.313285 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.151733D-01 Symmetry=b1g + MO Center= -7.6D-11, -2.7D-11, -3.4D-13, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.213147 16 C px 159 -1.213147 17 C px + 705 1.213147 68 C px 719 -1.213147 69 C px + 72 1.059370 9 C py 86 1.059370 10 C py + 780 -1.059370 75 C py 794 -1.059370 76 C py + 205 0.896053 22 C px 219 -0.896053 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.181369D-01 Symmetry=b3g + MO Center= -1.7D-12, 3.3D-11, -2.3D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674409 20 N pz 193 -0.674409 21 N pz + 675 0.674409 64 N pz 689 -0.674409 65 N pz + 235 -0.566890 24 C pz 249 0.566890 25 C pz + 619 -0.566890 60 C pz 633 0.566890 61 C pz + 397 0.499799 39 C pz 411 -0.499799 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.197722D-01 Symmetry=b2u + MO Center= 6.2D-08, 1.7D-09, 2.0D-11, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.166278 42 C py 440 3.166278 43 C py + 395 -2.314305 39 C px 409 2.314305 40 C px + 455 2.314305 45 C px 469 -2.314305 46 C px + 394 -2.130915 39 C s 408 2.130915 40 C s + 454 -2.130915 45 C s 468 2.130915 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.217829D-01 Symmetry=au + MO Center= 1.2D-14, -1.5D-12, -4.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.718071 20 N pz 193 -0.718071 21 N pz + 675 -0.718071 64 N pz 689 0.718071 65 N pz + 119 -0.518603 14 C pz 133 0.518603 15 C pz + 735 0.518603 70 C pz 749 -0.518603 71 C pz + 309 -0.443066 31 C pz 323 0.443066 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.223970D-01 Symmetry=b2u + MO Center= -6.2D-11, 6.9D-11, 8.4D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.170304 42 C py 440 2.170304 43 C py + 395 -1.485354 39 C px 409 1.485354 40 C px + 455 1.485354 45 C px 469 -1.485354 46 C px + 394 -1.405386 39 C s 408 1.405386 40 C s + 454 -1.405386 45 C s 468 1.405386 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.225611D-01 Symmetry=b3u + MO Center= 2.4D-11, 2.2D-11, 1.0D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.381602 16 C px 159 1.381602 17 C px + 705 1.381602 68 C px 719 1.381602 69 C px + 205 1.261970 22 C px 219 1.261970 23 C px + 645 1.261970 62 C px 659 1.261970 63 C px + 204 -1.036640 22 C s 218 -1.036640 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.229330D-01 Symmetry=ag + MO Center= 1.9D-11, -3.9D-09, 5.3D-13, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.374733 16 C px 159 1.374733 17 C px + 705 -1.374733 68 C px 719 -1.374733 69 C px + 205 1.238960 22 C px 219 1.238960 23 C px + 645 -1.238960 62 C px 659 -1.238960 63 C px + 204 -1.074119 22 C s 218 -1.074119 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.248765D-01 Symmetry=b1g + MO Center= -6.2D-08, -1.5D-12, 3.9D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.483093 16 C s 158 -1.483093 17 C s + 704 -1.483092 68 C s 718 1.483092 69 C s + 71 -1.260205 9 C px 85 1.260205 10 C px + 779 -1.260205 75 C px 793 1.260205 76 C px + 42 1.089988 7 C s 56 -1.089988 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.326755D-01 Symmetry=b3g + MO Center= 6.1D-11, -5.1D-11, -3.2D-11, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214247 39 C pz 411 -1.214247 40 C pz + 457 1.214247 45 C pz 471 -1.214247 46 C pz + 427 -0.952617 42 C pz 441 0.952617 43 C pz + 341 -0.486450 35 C pz 355 0.486450 36 C pz + 513 -0.486450 49 C pz 527 0.486450 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.381563D-01 Symmetry=b2u + MO Center= 1.3D-10, 3.7D-11, -1.6D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.495101 31 C s 320 -1.495101 32 C s + 542 1.495101 53 C s 556 -1.495101 54 C s + 339 1.265972 35 C px 353 -1.265972 36 C px + 511 -1.265972 49 C px 525 1.265972 50 C px + 10 -1.238834 3 C s 24 1.238834 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.395553D-01 Symmetry=ag + MO Center= -9.8D-11, 2.8D-09, -1.6D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.753197 42 C py 440 -2.753197 43 C py + 418 1.958144 41 H s 448 1.958144 44 H s + 395 -1.126167 39 C px 409 -1.126167 40 C px + 455 1.126167 45 C px 469 1.126167 46 C px + 422 -0.673924 42 C py 436 0.673924 43 C py + + Vector 436 Occ=0.000000D+00 E= 9.396899D-01 Symmetry=b1g + MO Center= -1.9D-10, -1.3D-11, -2.7D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.876587 3 C s 24 -1.876587 4 C s + 838 -1.876587 81 C s 852 1.876587 82 C s + 12 1.683451 3 C py 26 1.683451 4 C py + 840 -1.683451 81 C py 854 -1.683451 82 C py + 11 1.385084 3 C px 25 -1.385084 4 C px + + Vector 437 Occ=0.000000D+00 E= 9.401047D-01 Symmetry=b2u + MO Center= -3.3D-11, -3.9D-11, 3.4D-11, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.383471 3 C s 24 -1.383471 4 C s + 838 1.383471 81 C s 852 -1.383471 82 C s + 11 1.335941 3 C px 25 -1.335941 4 C px + 839 -1.335941 81 C px 853 1.335941 82 C px + 12 1.238384 3 C py 26 1.238384 4 C py + + Vector 438 Occ=0.000000D+00 E= 9.419240D-01 Symmetry=b3u + MO Center= 2.3D-11, -2.0D-12, -1.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.579278 16 C s 158 -1.579278 17 C s + 704 1.579278 68 C s 718 1.579278 69 C s + 71 1.475585 9 C px 85 1.475585 10 C px + 779 1.475585 75 C px 793 1.475585 76 C px + 118 -1.383411 14 C py 132 1.383411 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.421859D-01 Symmetry=ag + MO Center= -2.0D-11, -7.1D-10, -7.5D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.507566 16 C s 158 -1.507566 17 C s + 704 -1.507566 68 C s 718 -1.507566 69 C s + 71 1.419361 9 C px 85 1.419361 10 C px + 779 -1.419361 75 C px 793 -1.419361 76 C px + 146 -1.350319 16 C py 160 1.350319 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.538328D-01 Symmetry=b2g + MO Center= -5.9D-12, 2.7D-13, 2.6D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837654 28 N pz 601 -0.837654 57 N pz + 101 -0.718169 11 N pz 767 0.718169 74 N pz + 309 -0.565365 31 C pz 323 -0.565365 32 C pz + 545 0.565365 53 C pz 559 0.565365 54 C pz + 263 -0.443736 28 N pz 597 0.443736 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.564621D-01 Symmetry=b2u + MO Center= 1.3D-11, 1.4D-11, -3.7D-12, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.539433 9 C s 84 1.539433 10 C s + 778 -1.539433 75 C s 792 1.539433 76 C s + 11 1.429940 3 C px 25 -1.429940 4 C px + 839 -1.429940 81 C px 853 1.429940 82 C px + 278 1.381947 29 C s 292 -1.381947 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.564764D-01 Symmetry=b3u + MO Center= -1.8D-11, 2.9D-11, -6.2D-14, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.616521 39 C s 408 -1.616521 40 C s + 454 1.616521 45 C s 468 1.616521 46 C s + 279 1.542237 29 C px 293 1.542237 30 C px + 571 1.542237 55 C px 585 1.542237 56 C px + 425 -1.164144 42 C px 439 -1.164144 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.574186D-01 Symmetry=b1g + MO Center= -1.3D-10, -6.0D-12, -4.3D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 1.363726 22 C py 220 1.363726 23 C py + 646 -1.363726 62 C py 660 -1.363726 63 C py + 70 1.350131 9 C s 84 -1.350131 10 C s + 278 -1.348217 29 C s 292 1.348217 30 C s + 570 1.348217 55 C s 584 -1.348217 56 C s + + Vector 444 Occ=0.000000D+00 E= 9.602144D-01 Symmetry=b1g + MO Center= 4.1D-08, 4.2D-10, 1.9D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.878399 39 C py 410 1.878399 40 C py + 456 -1.878399 45 C py 470 -1.878399 46 C py + 11 1.323408 3 C px 25 -1.323408 4 C px + 839 1.323408 81 C px 853 -1.323408 82 C px + 306 1.112417 31 C s 320 -1.112417 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.629484D-01 Symmetry=b2u + MO Center= -4.1D-08, 7.5D-12, 9.9D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.531631 24 C s 246 -1.531631 25 C s + 616 1.531631 60 C s 630 -1.531631 61 C s + 279 1.283727 29 C px 293 -1.283727 30 C px + 571 -1.283727 55 C px 585 1.283727 56 C px + 11 1.131712 3 C px 25 -1.131712 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.644754D-01 Symmetry=ag + MO Center= -1.2D-11, -2.1D-10, 1.0D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509638 29 C px 293 1.509638 30 C px + 571 -1.509638 55 C px 585 -1.509638 56 C px + 264 -1.217962 28 N s 598 -1.217962 57 N s + 330 -0.962826 33 H s 332 -0.962826 34 H s + 534 -0.962826 51 H s 536 -0.962826 52 H s + + Vector 447 Occ=0.000000D+00 E= 9.647002D-01 Symmetry=b1u + MO Center= -5.3D-13, 1.3D-11, 4.7D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.742409 11 N pz 767 0.742409 74 N pz + 267 -0.679203 28 N pz 601 -0.679203 57 N pz + 309 0.615513 31 C pz 323 0.615513 32 C pz + 545 0.615513 53 C pz 559 0.615513 54 C pz + 97 -0.426325 11 N pz 763 -0.426325 74 N pz + + Vector 448 Occ=0.000000D+00 E= 9.726621D-01 Symmetry=b1u + MO Center= -3.0D-09, -1.9D-11, 2.0D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.736543 28 N pz 601 0.736543 57 N pz + 101 0.548013 11 N pz 767 0.548013 74 N pz + 309 -0.458465 31 C pz 323 -0.458465 32 C pz + 545 -0.458465 53 C pz 559 -0.458465 54 C pz + 179 -0.446661 20 N pz 193 -0.446661 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.746278D-01 Symmetry=b2g + MO Center= 3.0D-09, -6.6D-13, -2.4D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656638 11 N pz 767 -0.656638 74 N pz + 267 0.561275 28 N pz 601 -0.561275 57 N pz + 179 -0.472820 20 N pz 193 -0.472820 21 N pz + 675 0.472820 64 N pz 689 0.472820 65 N pz + 97 -0.400897 11 N pz 763 0.400897 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.880305D-01 Symmetry=b3u + MO Center= 2.8D-12, 5.5D-10, 4.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.924880 28 N s 598 -0.924880 57 N s + 206 0.904538 22 C py 220 -0.904538 23 C py + 646 -0.904538 62 C py 660 0.904538 63 C py + 234 0.888823 24 C py 248 -0.888823 25 C py + 308 -0.886037 31 C py 322 0.886037 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.892502D-01 Symmetry=ag + MO Center= -9.7D-11, 1.2D-10, 1.2D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.943639 24 C py 248 -0.943639 25 C py + 618 0.943639 60 C py 632 -0.943639 61 C py + 278 -0.850372 29 C s 292 -0.850372 30 C s + 570 -0.850372 55 C s 584 -0.850372 56 C s + 206 0.835432 22 C py 220 -0.835432 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.907023D-01 Symmetry=b1g + MO Center= -2.7D-11, 2.3D-11, 6.0D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.028991 39 C py 410 3.028991 40 C py + 456 -3.028991 45 C py 470 -3.028991 46 C py + 425 -2.069793 42 C px 439 2.069793 43 C px + 367 1.952804 37 N px 381 -1.952804 38 N px + 483 1.952804 47 N px 497 -1.952804 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.957518D-01 Symmetry=b3g + MO Center= 2.3D-13, 2.9D-11, -4.9D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968957 37 N pz 383 0.968957 38 N pz + 485 -0.968957 47 N pz 499 0.968957 48 N pz + 341 0.925977 35 C pz 355 -0.925977 36 C pz + 513 0.925977 49 C pz 527 -0.925977 50 C pz + 397 0.829410 39 C pz 411 -0.829410 40 C pz + + Vector 454 Occ=0.000000D+00 E= 9.962977D-01 Symmetry=b3u + MO Center= 7.7D-11, -8.8D-10, -4.2D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.881030 39 C s 408 1.881030 40 C s + 454 -1.881030 45 C s 468 -1.881030 46 C s + 425 1.376528 42 C px 439 1.376528 43 C px + 338 -0.944049 35 C s 352 -0.944049 36 C s + 510 0.944049 49 C s 524 0.944049 50 C s + + Vector 455 Occ=0.000000D+00 E= 9.964685D-01 Symmetry=b2u + MO Center= 7.5D-10, 1.0D-12, 1.6D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.336361 3 C px 25 -1.336361 4 C px + 839 -1.336361 81 C px 853 1.336361 82 C px + 42 -1.292596 7 C s 56 1.292596 8 C s + 806 -1.292596 77 C s 820 1.292596 78 C s + 12 -1.170070 3 C py 26 -1.170070 4 C py + + Vector 456 Occ=0.000000D+00 E= 1.002728D+00 Symmetry=b1g + MO Center= -4.5D-08, -7.3D-09, 8.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.657968 7 C s 56 -1.657968 8 C s + 806 -1.657968 77 C s 820 1.657968 78 C s + 11 -1.445022 3 C px 25 1.445022 4 C px + 839 -1.445022 81 C px 853 1.445022 82 C px + 12 1.274657 3 C py 26 1.274657 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004717D+00 Symmetry=ag + MO Center= 9.1D-12, -1.7D-11, 6.9D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292367 16 C py 160 -1.292367 17 C py + 706 1.292367 68 C py 720 -1.292367 69 C py + 234 -1.185367 24 C py 248 1.185367 25 C py + 618 -1.185367 60 C py 632 1.185367 61 C py + 206 -1.138594 22 C py 220 1.138594 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.009758D+00 Symmetry=b2u + MO Center= 4.3D-08, 3.8D-11, -3.9D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.616105 42 C s 438 -1.616105 43 C s + 42 1.180383 7 C s 56 -1.180383 8 C s + 806 1.180383 77 C s 820 -1.180383 78 C s + 395 -1.151762 39 C px 409 1.151762 40 C px + 455 1.151762 45 C px 469 -1.151762 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012818D+00 Symmetry=b3u + MO Center= 3.5D-08, -2.9D-09, -9.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.473422 39 C s 408 1.473422 40 C s + 454 -1.473422 45 C s 468 -1.473422 46 C s + 205 1.244716 22 C px 219 1.244716 23 C px + 645 1.244716 62 C px 659 1.244716 63 C px + 145 1.142678 16 C px 159 1.142678 17 C px + + Vector 460 Occ=0.000000D+00 E= 1.022701D+00 Symmetry=ag + MO Center= -3.5D-08, 2.3D-11, 5.1D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.186677 35 C s 352 1.186677 36 C s + 510 1.186677 49 C s 524 1.186677 50 C s + 145 -0.940699 16 C px 159 -0.940699 17 C px + 705 0.940699 68 C px 719 0.940699 69 C px + 205 -0.795968 22 C px 219 -0.795968 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.032534D+00 Symmetry=b1g + MO Center= -2.0D-08, -1.1D-09, 2.7D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.743148 9 C py 86 0.743148 10 C py + 780 -0.743148 75 C py 794 -0.743148 76 C py + 204 0.714303 22 C s 218 -0.714303 23 C s + 308 0.713648 31 C py 322 0.713648 32 C py + 544 -0.713648 53 C py 558 -0.713648 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.034192D+00 Symmetry=b3u + MO Center= 9.4D-12, -5.0D-09, -5.0D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.388692 39 C s 408 2.388692 40 C s + 454 -2.388692 45 C s 468 -2.388692 46 C s + 425 2.273582 42 C px 439 2.273582 43 C px + 396 -1.490879 39 C py 410 1.490879 40 C py + 456 1.490879 45 C py 470 -1.490879 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.036918D+00 Symmetry=au + MO Center= -5.8D-11, -3.6D-14, -2.8D-11, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980560 37 N pz 383 0.980560 38 N pz + 485 0.980560 47 N pz 499 -0.980560 48 N pz + 341 0.892221 35 C pz 355 -0.892221 36 C pz + 513 -0.892221 49 C pz 527 0.892221 50 C pz + 397 0.837614 39 C pz 411 -0.837614 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.037704D+00 Symmetry=b2u + MO Center= 4.6D-09, 5.7D-11, -1.3D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392318 42 C s 438 -1.392318 43 C s + 395 -0.987340 39 C px 409 0.987340 40 C px + 455 0.987340 45 C px 469 -0.987340 46 C px + 204 0.930834 22 C s 218 -0.930834 23 C s + 644 0.930834 62 C s 658 -0.930834 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.039599D+00 Symmetry=b3u + MO Center= 9.9D-12, 1.0D-08, -2.2D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.830635 3 C s 24 0.830635 4 C s + 838 -0.830635 81 C s 852 -0.830635 82 C s + 117 0.782761 14 C px 131 0.782761 15 C px + 733 0.782761 70 C px 747 0.782761 71 C px + 71 0.746784 9 C px 85 0.746784 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.039981D+00 Symmetry=ag + MO Center= -1.6D-10, 2.1D-10, -8.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.819551 22 C s 218 -0.819551 23 C s + 644 -0.819551 62 C s 658 -0.819551 63 C s + 10 0.792019 3 C s 24 0.792019 4 C s + 838 0.792019 81 C s 852 0.792019 82 C s + 71 0.710242 9 C px 85 0.710242 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041934D+00 Symmetry=b2u + MO Center= 1.2D-08, 5.8D-11, -1.7D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670575 14 C py 132 1.670575 15 C py + 734 1.670575 70 C py 748 1.670575 71 C py + 177 1.343929 20 N px 191 -1.343929 21 N px + 673 -1.343929 64 N px 687 1.343929 65 N px + 234 -1.325313 24 C py 248 -1.325313 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.042429D+00 Symmetry=b1g + MO Center= 7.6D-11, 7.1D-09, -7.0D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670802 14 C py 132 1.670802 15 C py + 734 -1.670802 70 C py 748 -1.670802 71 C py + 177 1.357116 20 N px 191 -1.357116 21 N px + 234 -1.353109 24 C py 248 -1.353109 25 C py + 618 1.353109 60 C py 632 1.353109 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.056019D+00 Symmetry=ag + MO Center= 2.2D-10, -2.0D-11, -1.8D-11, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190350 3 C s 24 1.190350 4 C s + 838 1.190350 81 C s 852 1.190350 82 C s + 144 1.087757 16 C s 158 1.087757 17 C s + 704 1.087757 68 C s 718 1.087757 69 C s + 232 -0.888473 24 C s 246 -0.888473 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.057200D+00 Symmetry=b3u + MO Center= 6.3D-11, -1.1D-09, -4.4D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.147591 3 C s 24 1.147591 4 C s + 838 -1.147591 81 C s 852 -1.147591 82 C s + 144 1.126352 16 C s 158 1.126352 17 C s + 704 -1.126352 68 C s 718 -1.126352 69 C s + 232 -1.062220 24 C s 246 -1.062220 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.070486D+00 Symmetry=b1g + MO Center= -1.6D-10, 2.7D-10, 1.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.240821 42 C px 439 1.240821 43 C px + 43 1.213686 7 C px 57 -1.213686 8 C px + 807 1.213686 77 C px 821 -1.213686 78 C px + 100 1.181878 11 N py 766 -1.181878 74 N py + 396 1.126931 39 C py 410 1.126931 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.072790D+00 Symmetry=b2u + MO Center= 5.2D-09, -1.0D-11, -1.4D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.599927 7 C py 58 1.599927 8 C py + 808 1.599927 77 C py 822 1.599927 78 C py + 43 1.429950 7 C px 57 -1.429950 8 C px + 807 -1.429950 77 C px 821 1.429950 78 C px + 100 1.366802 11 N py 766 1.366802 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.079268D+00 Symmetry=ag + MO Center= -2.7D-10, -3.7D-11, -2.1D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.000904 14 C s 130 1.000904 15 C s + 732 1.000904 70 C s 746 1.000904 71 C s + 367 0.967106 37 N px 381 0.967106 38 N px + 483 -0.967106 47 N px 497 -0.967106 48 N px + 232 -0.957030 24 C s 246 -0.957030 25 C s + + Vector 474 Occ=0.000000D+00 E= 1.079362D+00 Symmetry=b1g + MO Center= -5.0D-11, 6.3D-10, 2.0D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520094 7 C py 58 1.520094 8 C py + 808 -1.520094 77 C py 822 -1.520094 78 C py + 116 1.443567 14 C s 130 -1.443567 15 C s + 732 -1.443567 70 C s 746 1.443567 71 C s + 144 -1.414565 16 C s 158 1.414565 17 C s + + Vector 475 Occ=0.000000D+00 E= 1.086233D+00 Symmetry=b2u + MO Center= -2.6D-10, -2.5D-12, -6.5D-12, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.194243 42 C s 438 -2.194243 43 C s + 395 -1.779721 39 C px 409 1.779721 40 C px + 455 1.779721 45 C px 469 -1.779721 46 C px + 42 -1.262597 7 C s 56 1.262597 8 C s + 806 -1.262597 77 C s 820 1.262597 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.086450D+00 Symmetry=b3u + MO Center= 1.5D-11, -6.1D-10, 1.2D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.326254 42 C px 439 1.326254 43 C px + 234 -1.115820 24 C py 248 1.115820 25 C py + 618 1.115820 60 C py 632 -1.115820 61 C py + 338 1.017738 35 C s 352 1.017738 36 C s + 510 -1.017738 49 C s 524 -1.017738 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.097681D+00 Symmetry=b2u + MO Center= 1.1D-09, -3.8D-12, -1.4D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.488225 7 C s 56 -1.488225 8 C s + 806 1.488225 77 C s 820 -1.488225 78 C s + 72 -1.284803 9 C py 86 -1.284803 10 C py + 780 -1.284803 75 C py 794 -1.284803 76 C py + 100 1.218574 11 N py 766 1.218574 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.097808D+00 Symmetry=b1g + MO Center= 1.2D-10, 1.0D-10, 2.0D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.604365 7 C s 56 -1.604365 8 C s + 806 -1.604365 77 C s 820 1.604365 78 C s + 72 -1.379469 9 C py 86 -1.379469 10 C py + 780 1.379469 75 C py 794 1.379469 76 C py + 100 1.196929 11 N py 766 -1.196929 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.103169D+00 Symmetry=b3u + MO Center= 8.0D-11, 1.6D-10, 1.1D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.431246 14 C s 130 1.431246 15 C s + 732 -1.431246 70 C s 746 -1.431246 71 C s + 280 -0.970699 29 C py 294 0.970699 30 C py + 572 0.970699 55 C py 586 -0.970699 56 C py + 308 -0.934496 31 C py 322 0.934496 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.111533D+00 Symmetry=ag + MO Center= 6.1D-11, -3.2D-13, 3.0D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.183666 14 C s 130 1.183666 15 C s + 732 1.183666 70 C s 746 1.183666 71 C s + 339 -1.011535 35 C px 353 -1.011535 36 C px + 511 1.011535 49 C px 525 1.011535 50 C px + 367 -0.921077 37 N px 381 -0.921077 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.116377D+00 Symmetry=ag + MO Center= 1.2D-10, 1.2D-11, 5.0D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.220368 3 C s 24 1.220368 4 C s + 838 1.220368 81 C s 852 1.220368 82 C s + 117 -1.001482 14 C px 131 -1.001482 15 C px + 733 1.001482 70 C px 747 1.001482 71 C px + 338 -0.993930 35 C s 352 -0.993930 36 C s + + Vector 482 Occ=0.000000D+00 E= 1.126275D+00 Symmetry=b3u + MO Center= -4.0D-11, -1.1D-10, -6.6D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561706 29 C s 292 1.561706 30 C s + 570 -1.561706 55 C s 584 -1.561706 56 C s + 10 1.340211 3 C s 24 1.340211 4 C s + 838 -1.340211 81 C s 852 -1.340211 82 C s + 117 -1.173583 14 C px 131 -1.173583 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.140259D+00 Symmetry=b1g + MO Center= 2.9D-11, -1.8D-10, -7.3D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.424520 35 C py 354 1.424520 36 C py + 512 -1.424520 49 C py 526 -1.424520 50 C py + 306 1.242618 31 C s 320 -1.242618 32 C s + 542 -1.242618 53 C s 556 1.242618 54 C s + 425 1.125082 42 C px 439 -1.125082 43 C px + + Vector 484 Occ=0.000000D+00 E= 1.140282D+00 Symmetry=b2u + MO Center= -6.5D-11, 8.9D-12, 4.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.589962 31 C s 320 -1.589962 32 C s + 542 1.589962 53 C s 556 -1.589962 54 C s + 424 1.468946 42 C s 438 -1.468946 43 C s + 280 -1.227425 29 C py 294 -1.227425 30 C py + 572 -1.227425 55 C py 586 -1.227425 56 C py + + Vector 485 Occ=0.000000D+00 E= 1.148451D+00 Symmetry=ag + MO Center= 7.9D-11, -1.6D-11, 6.8D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.338107 22 C s 218 1.338107 23 C s + 644 1.338107 62 C s 658 1.338107 63 C s + 264 0.999746 28 N s 598 0.999746 57 N s + 233 0.956841 24 C px 247 0.956841 25 C px + 340 0.955757 35 C py 354 -0.955757 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.159704D+00 Symmetry=b2u + MO Center= 7.4D-11, -1.2D-11, -4.9D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.218555 39 C px 409 -1.218555 40 C px + 455 -1.218555 45 C px 469 1.218555 46 C px + 396 1.169393 39 C py 410 1.169393 40 C py + 456 1.169393 45 C py 470 1.169393 46 C py + 306 0.907182 31 C s 320 -0.907182 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.189327D+00 Symmetry=b3u + MO Center= -5.2D-11, -5.6D-10, -2.1D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.721957 42 C px 439 1.721957 43 C px + 394 1.483447 39 C s 408 1.483447 40 C s + 454 -1.483447 45 C s 468 -1.483447 46 C s + 396 -1.079615 39 C py 410 1.079615 40 C py + 456 1.079615 45 C py 470 -1.079615 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.190582D+00 Symmetry=ag + MO Center= 1.1D-07, 3.5D-09, -2.6D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.633335 24 C px 247 1.633335 25 C px + 617 -1.633335 60 C px 631 -1.633335 61 C px + 424 1.540983 42 C s 438 1.540983 43 C s + 306 -1.385007 31 C s 320 -1.385007 32 C s + 542 -1.385007 53 C s 556 -1.385007 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.191606D+00 Symmetry=b3u + MO Center= -1.1D-07, 1.7D-11, -2.2D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.240353 24 C px 247 1.240353 25 C px + 617 1.240353 60 C px 631 1.240353 61 C px + 306 -0.955721 31 C s 320 -0.955721 32 C s + 542 0.955721 53 C s 556 0.955721 54 C s + 338 0.758255 35 C s 352 0.758255 36 C s + + Vector 490 Occ=0.000000D+00 E= 1.191692D+00 Symmetry=b1g + MO Center= 2.1D-12, 1.7D-12, -6.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.354204 39 C py 410 -1.354204 40 C py + 456 1.354204 45 C py 470 1.354204 46 C py + 425 1.327789 42 C px 439 -1.327789 43 C px + 306 1.312349 31 C s 320 -1.312349 32 C s + 542 -1.312349 53 C s 556 1.312349 54 C s + + Vector 491 Occ=0.000000D+00 E= 1.207326D+00 Symmetry=b2u + MO Center= 1.0D-10, -4.3D-09, 2.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.486080 7 C py 58 1.486080 8 C py + 808 1.486080 77 C py 822 1.486080 78 C py + 340 1.327557 35 C py 354 1.327557 36 C py + 512 1.327557 49 C py 526 1.327557 50 C py + 100 1.033702 11 N py 308 1.034625 31 C py + + Vector 492 Occ=0.000000D+00 E= 1.207648D+00 Symmetry=ag + MO Center= 2.2D-12, 6.9D-11, 4.0D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.632001 42 C s 438 1.632001 43 C s + 232 1.415176 24 C s 246 1.415176 25 C s + 616 1.415176 60 C s 630 1.415176 61 C s + 116 1.333445 14 C s 130 1.333445 15 C s + 732 1.333445 70 C s 746 1.333445 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.213296D+00 Symmetry=b1g + MO Center= 4.0D-12, -1.2D-11, -7.4D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.638609 29 C py 294 1.638609 30 C py + 572 -1.638609 55 C py 586 -1.638609 56 C py + 308 1.475771 31 C py 322 1.475771 32 C py + 544 -1.475771 53 C py 558 -1.475771 54 C py + 44 1.371926 7 C py 58 1.371926 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.215510D+00 Symmetry=b2u + MO Center= 9.7D-12, 2.8D-11, 2.3D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.178297 29 C py 294 1.178297 30 C py + 572 1.178297 55 C py 586 1.178297 56 C py + 72 1.104621 9 C py 86 1.104621 10 C py + 780 1.104621 75 C py 794 1.104621 76 C py + 395 1.086302 39 C px 409 -1.086302 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.217464D+00 Symmetry=ag + MO Center= -4.4D-11, 1.8D-11, -3.1D-12, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.474932 7 C s 56 1.474932 8 C s + 806 1.474932 77 C s 820 1.474932 78 C s + 117 1.395935 14 C px 131 1.395935 15 C px + 733 -1.395935 70 C px 747 -1.395935 71 C px + 72 -1.052766 9 C py 86 1.052766 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.221074D+00 Symmetry=b3u + MO Center= 3.0D-09, 4.3D-11, 5.3D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.991593 14 C s 130 1.991593 15 C s + 732 -1.991593 70 C s 746 -1.991593 71 C s + 306 -1.723519 31 C s 320 -1.723519 32 C s + 542 1.723519 53 C s 556 1.723519 54 C s + 280 1.506314 29 C py 294 -1.506314 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.226725D+00 Symmetry=b3u + MO Center= 1.1D-09, 3.2D-11, -1.2D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.049003 7 C s 56 2.049003 8 C s + 806 -2.049003 77 C s 820 -2.049003 78 C s + 117 1.618738 14 C px 131 1.618738 15 C px + 733 1.618738 70 C px 747 1.618738 71 C px + 71 1.367221 9 C px 85 1.367221 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.233469D+00 Symmetry=ag + MO Center= -1.7D-10, -2.9D-13, -7.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.937675 7 C s 56 1.937675 8 C s + 806 1.937675 77 C s 820 1.937675 78 C s + 116 -1.894058 14 C s 130 -1.894058 15 C s + 732 -1.894058 70 C s 746 -1.894058 71 C s + 71 1.640782 9 C px 85 1.640782 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.240460D+00 Symmetry=b1g + MO Center= -1.4D-11, 1.9D-11, 1.0D-12, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.023944 35 C px 353 -2.023944 36 C px + 511 2.023944 49 C px 525 -2.023944 50 C px + 307 1.711001 31 C px 321 -1.711001 32 C px + 543 1.711001 53 C px 557 -1.711001 54 C px + 232 -1.096931 24 C s 246 1.096931 25 C s + + Vector 500 Occ=0.000000D+00 E= 1.250373D+00 Symmetry=b3u + MO Center= -3.6D-09, 8.8D-11, 3.3D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.028607 24 C px 247 2.028607 25 C px + 617 2.028607 60 C px 631 2.028607 61 C px + 117 1.662287 14 C px 131 1.662287 15 C px + 733 1.662287 70 C px 747 1.662287 71 C px + 279 1.547987 29 C px 293 1.547987 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.268160D+00 Symmetry=b2u + MO Center= 1.8D-08, -1.8D-09, -2.0D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.671152 31 C px 321 -1.671152 32 C px + 543 -1.671152 53 C px 557 1.671152 54 C px + 338 1.419416 35 C s 352 -1.419416 36 C s + 510 1.419416 49 C s 524 -1.419416 50 C s + 340 1.380020 35 C py 354 1.380020 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.278224D+00 Symmetry=b3u + MO Center= 2.8D-10, -5.8D-12, -3.0D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.519461 9 C px 85 1.519461 10 C px + 779 1.519461 75 C px 793 1.519461 76 C px + 43 -1.253453 7 C px 57 -1.253453 8 C px + 807 -1.253453 77 C px 821 -1.253453 78 C px + 306 -1.205709 31 C s 320 -1.205709 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.282221D+00 Symmetry=ag + MO Center= 1.3D-11, 9.1D-10, -3.0D-12, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.837007 31 C s 320 -1.837007 32 C s + 542 -1.837007 53 C s 556 -1.837007 54 C s + 71 1.683515 9 C px 85 1.683515 10 C px + 779 -1.683515 75 C px 793 -1.683515 76 C px + 280 1.627828 29 C py 294 -1.627828 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.288247D+00 Symmetry=b1g + MO Center= -3.6D-08, 3.2D-11, -2.6D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622134 42 C px 439 -2.622134 43 C px + 396 -2.425526 39 C py 410 -2.425526 40 C py + 456 2.425526 45 C py 470 2.425526 46 C py + 308 -2.281066 31 C py 322 -2.281066 32 C py + 544 2.281066 53 C py 558 2.281066 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.292723D+00 Symmetry=b2g + MO Center= 1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253925 39 C d -1 413 -0.253925 40 C d -1 + 459 -0.253925 45 C d -1 473 0.253925 46 C d -1 + 431 -0.186733 42 C d 1 445 -0.186733 43 C d 1 + 373 0.134190 37 N d 1 387 0.134190 38 N d 1 + 489 0.134190 47 N d 1 503 0.134190 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294893D+00 Symmetry=b3u + MO Center= 4.4D-10, -3.1D-11, 8.1D-10, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.173347 7 C s 56 1.173347 8 C s + 806 -1.173347 77 C s 820 -1.173347 78 C s + 307 -1.038471 31 C px 321 -1.038471 32 C px + 543 -1.038471 53 C px 557 -1.038471 54 C px + 279 1.017417 29 C px 293 1.017417 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295822D+00 Symmetry=ag + MO Center= 3.1D-11, 4.8D-10, -2.0D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.529181 31 C s 320 -1.529181 32 C s + 542 -1.529181 53 C s 556 -1.529181 54 C s + 279 1.502057 29 C px 293 1.502057 30 C px + 571 -1.502057 55 C px 585 -1.502057 56 C px + 42 1.320822 7 C s 56 1.320822 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.301217D+00 Symmetry=b2u + MO Center= -6.4D-12, 2.2D-10, -1.6D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.826500 31 C py 322 2.826500 32 C py + 544 2.826500 53 C py 558 2.826500 54 C py + 44 1.743349 7 C py 58 1.743349 8 C py + 340 -1.737281 35 C py 354 -1.737281 36 C py + 512 -1.737281 49 C py 526 -1.737281 50 C py + + Vector 509 Occ=0.000000D+00 E= 1.302361D+00 Symmetry=b1g + MO Center= 4.0D-09, 1.3D-11, -1.9D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.468654 28 N py 600 -1.468654 57 N py + 234 1.191645 24 C py 248 1.191645 25 C py + 618 -1.191645 60 C py 632 -1.191645 61 C py + 306 1.067328 31 C s 320 -1.067328 32 C s + 542 -1.067328 53 C s 556 1.067328 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303921D+00 Symmetry=b2u + MO Center= -5.7D-11, 2.1D-11, 1.9D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.298924 31 C py 322 2.298924 32 C py + 544 2.298924 53 C py 558 2.298924 54 C py + 278 1.458494 29 C s 292 -1.458494 30 C s + 570 1.458494 55 C s 584 -1.458494 56 C s + 306 -1.440326 31 C s 320 1.440326 32 C s + + Vector 511 Occ=0.000000D+00 E= 1.306293D+00 Symmetry=b1g + MO Center= 1.9D-08, 3.5D-11, 1.9D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.843504 31 C py 322 2.843504 32 C py + 544 -2.843504 53 C py 558 -2.843504 54 C py + 44 1.598275 7 C py 58 1.598275 8 C py + 808 -1.598275 77 C py 822 -1.598275 78 C py + 117 -1.410676 14 C px 131 1.410676 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.312339D+00 Symmetry=b1u + MO Center= -1.0D-07, -1.8D-10, -3.6D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183648 37 N d 1 387 -0.183648 38 N d 1 + 489 0.183648 47 N d 1 503 0.183648 48 N d 1 + 343 0.176516 35 C d -1 357 -0.176516 36 C d -1 + 515 0.176516 49 C d -1 529 -0.176516 50 C d -1 + 399 -0.155893 39 C d -1 413 0.155893 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.315368D+00 Symmetry=ag + MO Center= -3.3D-11, -1.9D-10, 4.6D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.568659 29 C px 293 1.568659 30 C px + 571 -1.568659 55 C px 585 -1.568659 56 C px + 306 -1.194994 31 C s 320 -1.194994 32 C s + 542 -1.194994 53 C s 556 -1.194994 54 C s + 233 1.062597 24 C px 247 1.062597 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.321102D+00 Symmetry=b3u + MO Center= 5.4D-11, -5.5D-11, -7.6D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280704 31 C px 321 1.280704 32 C px + 543 1.280704 53 C px 557 1.280704 54 C px + 279 -1.223616 29 C px 293 -1.223616 30 C px + 571 -1.223616 55 C px 585 -1.223616 56 C px + 232 -1.203818 24 C s 246 -1.203818 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.322916D+00 Symmetry=b2u + MO Center= -9.9D-12, 3.1D-10, -3.3D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.752774 7 C py 58 1.752774 8 C py + 808 1.752774 77 C py 822 1.752774 78 C py + 117 -1.155380 14 C px 131 1.155380 15 C px + 733 1.155380 70 C px 747 -1.155380 71 C px + 72 1.125289 9 C py 86 1.125289 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.324002D+00 Symmetry=b1g + MO Center= -8.8D-10, -1.3D-11, -2.1D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.507028 7 C py 58 1.507028 8 C py + 808 -1.507028 77 C py 822 -1.507028 78 C py + 116 1.024745 14 C s 130 -1.024745 15 C s + 732 -1.024745 70 C s 746 1.024745 71 C s + 72 0.993680 9 C py 86 0.993680 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331924D+00 Symmetry=ag + MO Center= -1.2D-11, 5.2D-10, -8.4D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.499803 31 C px 321 1.499803 32 C px + 543 -1.499803 53 C px 557 -1.499803 54 C px + 339 1.428873 35 C px 353 1.428873 36 C px + 511 -1.428873 49 C px 525 -1.428873 50 C px + 232 -1.112106 24 C s 246 -1.112106 25 C s + + Vector 518 Occ=0.000000D+00 E= 1.332019D+00 Symmetry=b1u + MO Center= -3.0D-09, 2.2D-12, 6.3D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145137 14 C d 1 137 0.145137 15 C d 1 + 739 -0.145137 70 C d 1 753 -0.145137 71 C d 1 + 47 0.136935 7 C d -1 61 -0.136935 8 C d -1 + 811 0.136935 77 C d -1 825 -0.136935 78 C d -1 + 343 -0.123778 35 C d -1 357 0.123778 36 C d -1 + + Vector 519 Occ=0.000000D+00 E= 1.332871D+00 Symmetry=b2g + MO Center= -1.8D-09, -1.6D-09, -6.7D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159724 14 C d 1 137 0.159724 15 C d 1 + 739 0.159724 70 C d 1 753 0.159724 71 C d 1 + 47 0.151546 7 C d -1 61 -0.151546 8 C d -1 + 811 -0.151546 77 C d -1 825 0.151546 78 C d -1 + 75 -0.122430 9 C d -1 89 0.122430 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.342599D+00 Symmetry=b1g + MO Center= -5.6D-09, 1.6D-11, -1.6D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.175300 42 C px 439 -4.175300 43 C px + 395 3.760477 39 C px 409 -3.760477 40 C px + 455 3.760477 45 C px 469 -3.760477 46 C px + 396 -3.712966 39 C py 410 -3.712966 40 C py + 456 3.712966 45 C py 470 3.712966 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.345416D+00 Symmetry=b3g + MO Center= -3.2D-13, 1.9D-10, 2.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166563 24 C d 1 253 -0.166563 25 C d 1 + 623 -0.166563 60 C d 1 637 0.166563 61 C d 1 + 123 -0.143353 14 C d 1 137 0.143353 15 C d 1 + 739 0.143353 70 C d 1 753 -0.143353 71 C d 1 + 285 -0.140746 29 C d 1 299 0.140746 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.345417D+00 Symmetry=au + MO Center= -5.0D-13, 8.8D-09, -5.0D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166667 24 C d 1 253 -0.166667 25 C d 1 + 623 0.166667 60 C d 1 637 -0.166667 61 C d 1 + 123 -0.143366 14 C d 1 137 0.143366 15 C d 1 + 739 -0.143366 70 C d 1 753 0.143366 71 C d 1 + 285 -0.140557 29 C d 1 299 0.140557 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.352489D+00 Symmetry=b1u + MO Center= -4.3D-09, -4.3D-10, -1.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136781 29 C d -1 297 -0.136781 30 C d -1 + 575 0.136781 55 C d -1 589 -0.136781 56 C d -1 + 311 -0.123992 31 C d -1 325 0.123992 32 C d -1 + 547 -0.123992 53 C d -1 561 0.123992 54 C d -1 + 47 0.122298 7 C d -1 61 -0.122298 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.352666D+00 Symmetry=b2u + MO Center= -8.4D-12, 3.6D-11, 3.1D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.268441 39 C px 409 -3.268441 40 C px + 455 -3.268441 45 C px 469 3.268441 46 C px + 424 -3.090154 42 C s 438 3.090154 43 C s + 340 -2.431891 35 C py 354 -2.431891 36 C py + 512 -2.431891 49 C py 526 -2.431891 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.356107D+00 Symmetry=b2g + MO Center= -7.3D-09, -4.2D-10, -5.1D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135644 29 C d -1 297 -0.135644 30 C d -1 + 575 -0.135644 55 C d -1 589 0.135644 56 C d -1 + 343 0.125782 35 C d -1 357 -0.125782 36 C d -1 + 515 -0.125782 49 C d -1 529 0.125782 50 C d -1 + 239 0.124581 24 C d 1 253 0.124581 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.359602D+00 Symmetry=b2u + MO Center= -4.4D-11, -4.5D-11, 2.8D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.306882 39 C py 410 3.306882 40 C py + 456 3.306882 45 C py 470 3.306882 46 C py + 424 2.690395 42 C s 438 -2.690395 43 C s + 338 2.097670 35 C s 352 -2.097670 36 C s + 510 2.097670 49 C s 524 -2.097670 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.362088D+00 Symmetry=b2g + MO Center= -7.1D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259889 39 C d 1 415 0.259889 40 C d 1 + 461 0.259889 45 C d 1 475 0.259889 46 C d 1 + 431 -0.254982 42 C d 1 445 -0.254982 43 C d 1 + 343 0.172294 35 C d -1 357 -0.172294 36 C d -1 + 515 -0.172294 49 C d -1 529 0.172294 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.386033D+00 Symmetry=b3u + MO Center= -3.1D-11, -4.3D-11, 1.6D-10, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.252082 11 N px 765 1.252082 74 N px + 178 1.120268 20 N py 192 -1.120268 21 N py + 674 -1.120268 64 N py 688 1.120268 65 N py + 168 -1.039181 18 H s 170 -1.039181 19 H s + 696 1.039181 66 H s 698 1.039181 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.388459D+00 Symmetry=au + MO Center= -4.1D-07, 4.4D-09, -4.9D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170084 20 N d 1 197 0.170084 21 N d 1 + 679 -0.170084 64 N d 1 693 0.170084 65 N d 1 + 123 0.161319 14 C d 1 137 -0.161319 15 C d 1 + 739 0.161319 70 C d 1 753 -0.161319 71 C d 1 + 239 0.132360 24 C d 1 253 -0.132360 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.388466D+00 Symmetry=b3g + MO Center= 4.1D-07, 3.5D-10, -5.6D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170072 20 N d 1 197 0.170072 21 N d 1 + 679 0.170072 64 N d 1 693 -0.170072 65 N d 1 + 123 0.161312 14 C d 1 137 -0.161312 15 C d 1 + 739 -0.161312 70 C d 1 753 0.161312 71 C d 1 + 239 0.132385 24 C d 1 253 -0.132385 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.391205D+00 Symmetry=ag + MO Center= -6.9D-10, 7.7D-10, -1.0D-11, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268045 11 N px 765 -1.268045 74 N px + 178 1.144796 20 N py 192 -1.144796 21 N py + 674 1.144796 64 N py 688 -1.144796 65 N py + 265 -1.088871 28 N px 599 1.088871 57 N px + 168 -1.053900 18 H s 170 -1.053900 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.405431D+00 Symmetry=b1g + MO Center= -1.9D-11, -5.3D-11, 7.8D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.247478 7 C py 58 3.247478 8 C py + 808 -3.247478 77 C py 822 -3.247478 78 C py + 117 -2.803168 14 C px 131 2.803168 15 C px + 733 -2.803168 70 C px 747 2.803168 71 C px + 233 -2.301117 24 C px 247 2.301117 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.408012D+00 Symmetry=b2u + MO Center= 4.7D-11, -7.6D-10, 2.5D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493042 7 C py 58 3.493042 8 C py + 808 3.493042 77 C py 822 3.493042 78 C py + 117 -3.067283 14 C px 131 3.067283 15 C px + 733 3.067283 70 C px 747 -3.067283 71 C px + 233 -2.744089 24 C px 247 2.744089 25 C px + + Vector 534 Occ=0.000000D+00 E= 1.408061D+00 Symmetry=b3u + MO Center= 1.1D-09, 3.8D-12, -2.3D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.994978 35 C s 352 1.994978 36 C s + 510 -1.994978 49 C s 524 -1.994978 50 C s + 367 1.812376 37 N px 381 1.812376 38 N px + 483 1.812376 47 N px 497 1.812376 48 N px + 340 -1.413329 35 C py 354 1.413329 36 C py + + Vector 535 Occ=0.000000D+00 E= 1.414257D+00 Symmetry=b1g + MO Center= 1.4D-09, 1.9D-11, 1.3D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.453430 31 C py 322 3.453430 32 C py + 544 -3.453430 53 C py 558 -3.453430 54 C py + 340 -2.650046 35 C py 354 -2.650046 36 C py + 512 2.650046 49 C py 526 2.650046 50 C py + 266 2.389358 28 N py 600 -2.389358 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.420428D+00 Symmetry=b1u + MO Center= -1.4D-08, -2.0D-10, -2.7D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167460 28 N pz 601 0.167460 57 N pz + 309 -0.152387 31 C pz 323 -0.152387 32 C pz + 545 -0.152387 53 C pz 559 -0.152387 54 C pz + 345 0.148455 35 C d 1 359 0.148455 36 C d 1 + 517 -0.148455 49 C d 1 531 -0.148455 50 C d 1 + + Vector 537 Occ=0.000000D+00 E= 1.420454D+00 Symmetry=b2u + MO Center= 1.6D-11, -2.0D-12, -3.5D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.193287 35 C py 354 -3.193287 36 C py + 512 -3.193287 49 C py 526 -3.193287 50 C py + 308 3.098851 31 C py 322 3.098851 32 C py + 544 3.098851 53 C py 558 3.098851 54 C py + 266 2.173890 28 N py 600 2.173890 57 N py + + Vector 538 Occ=0.000000D+00 E= 1.421801D+00 Symmetry=b2g + MO Center= 1.8D-08, -1.2D-10, -6.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154178 28 N pz 601 -0.154178 57 N pz + 345 0.149337 35 C d 1 359 0.149337 36 C d 1 + 517 0.149337 49 C d 1 531 0.149337 50 C d 1 + 313 -0.143442 31 C d 1 327 -0.143442 32 C d 1 + 549 -0.143442 53 C d 1 563 -0.143442 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.429907D+00 Symmetry=b3g + MO Center= 8.9D-09, 3.8D-10, 1.4D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245698 35 C pz 355 -0.245698 36 C pz + 513 0.245698 49 C pz 527 -0.245698 50 C pz + 313 0.244411 31 C d 1 327 -0.244411 32 C d 1 + 549 -0.244411 53 C d 1 563 0.244411 54 C d 1 + 345 -0.229000 35 C d 1 359 0.229000 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.433961D+00 Symmetry=ag + MO Center= 7.0D-12, -3.6D-11, 3.5D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.150623 14 C px 131 -2.150623 15 C px + 733 2.150623 70 C px 747 2.150623 71 C px + 233 -2.114544 24 C px 247 -2.114544 25 C px + 617 2.114544 60 C px 631 2.114544 61 C px + 280 -2.029070 29 C py 294 2.029070 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.435150D+00 Symmetry=au + MO Center= -8.9D-09, 4.6D-10, -7.9D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300568 35 C pz 355 -0.300568 36 C pz + 513 -0.300568 49 C pz 527 0.300568 50 C pz + 313 0.246294 31 C d 1 327 -0.246294 32 C d 1 + 549 0.246294 53 C d 1 563 -0.246294 54 C d 1 + 345 -0.235681 35 C d 1 359 0.235681 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.435331D+00 Symmetry=b3u + MO Center= 1.2D-09, -4.9D-12, 1.6D-10, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357494 24 C px 247 2.357494 25 C px + 617 2.357494 60 C px 631 2.357494 61 C px + 306 -2.014334 31 C s 320 -2.014334 32 C s + 542 2.014334 53 C s 556 2.014334 54 C s + 280 1.710487 29 C py 294 -1.710487 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442772D+00 Symmetry=ag + MO Center= 9.5D-11, -1.6D-11, 4.4D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.197847 35 C s 352 -2.197847 36 C s + 510 -2.197847 49 C s 524 -2.197847 50 C s + 278 2.079196 29 C s 292 2.079196 30 C s + 570 2.079196 55 C s 584 2.079196 56 C s + 307 1.777615 31 C px 321 1.777615 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.461394D+00 Symmetry=b3g + MO Center= 3.7D-11, 9.3D-12, -8.8D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219749 14 C d -1 135 0.219749 15 C d -1 + 737 0.219749 70 C d -1 751 0.219749 71 C d -1 + 151 -0.176424 16 C d 1 165 0.176424 17 C d 1 + 711 0.176424 68 C d 1 725 -0.176424 69 C d 1 + 211 0.163109 22 C d 1 225 -0.163109 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.461412D+00 Symmetry=au + MO Center= 4.7D-11, -1.8D-10, -7.5D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219627 14 C d -1 135 0.219627 15 C d -1 + 737 -0.219627 70 C d -1 751 -0.219627 71 C d -1 + 151 -0.176138 16 C d 1 165 0.176138 17 C d 1 + 711 -0.176138 68 C d 1 725 0.176138 69 C d 1 + 211 0.162790 22 C d 1 225 -0.162790 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.463016D+00 Symmetry=au + MO Center= -7.5D-09, -1.7D-08, -9.4D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306044 42 C d 1 445 -0.306044 43 C d 1 + 401 -0.272413 39 C d 1 415 0.272413 40 C d 1 + 461 -0.272413 45 C d 1 475 0.272413 46 C d 1 + 371 -0.184980 37 N d -1 385 -0.184980 38 N d -1 + 487 0.184980 47 N d -1 501 0.184980 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.464619D+00 Symmetry=b1u + MO Center= 1.9D-08, -2.0D-09, -9.6D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230173 24 C d -1 251 -0.230173 25 C d -1 + 621 0.230173 60 C d -1 635 -0.230173 61 C d -1 + 183 -0.204580 20 N d 1 197 -0.204580 21 N d 1 + 679 0.204580 64 N d 1 693 0.204580 65 N d 1 + 121 -0.160745 14 C d -1 135 0.160745 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.465203D+00 Symmetry=b2g + MO Center= -1.9D-08, 1.3D-08, 1.2D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229105 24 C d -1 251 -0.229105 25 C d -1 + 621 -0.229105 60 C d -1 635 0.229105 61 C d -1 + 183 -0.203519 20 N d 1 197 -0.203519 21 N d 1 + 679 -0.203519 64 N d 1 693 -0.203519 65 N d 1 + 121 -0.177189 14 C d -1 135 0.177189 15 C d -1 + + Vector 549 Occ=0.000000D+00 E= 1.465285D+00 Symmetry=b1g + MO Center= 4.8D-11, -2.1D-11, 2.1D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.767675 7 C px 57 -1.767675 8 C px + 807 1.767675 77 C px 821 -1.767675 78 C px + 71 -1.498746 9 C px 85 1.498746 10 C px + 779 -1.498746 75 C px 793 1.498746 76 C px + 234 -1.491166 24 C py 248 -1.491166 25 C py + + Vector 550 Occ=0.000000D+00 E= 1.465900D+00 Symmetry=b2u + MO Center= -2.2D-11, -6.5D-11, -6.5D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708154 7 C px 57 -1.708154 8 C px + 807 -1.708154 77 C px 821 1.708154 78 C px + 234 -1.512164 24 C py 248 -1.512164 25 C py + 618 -1.512164 60 C py 632 -1.512164 61 C py + 71 -1.469949 9 C px 85 1.469949 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.468325D+00 Symmetry=b3g + MO Center= -3.8D-07, 1.7D-09, 3.5D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249193 24 C d -1 251 0.249193 25 C d -1 + 621 0.249193 60 C d -1 635 0.249193 61 C d -1 + 209 -0.167022 22 C d -1 223 -0.167022 23 C d -1 + 649 -0.167022 62 C d -1 663 -0.167022 63 C d -1 + 119 0.165573 14 C pz 133 -0.165573 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.468424D+00 Symmetry=b3u + MO Center= -2.3D-09, -1.6D-11, 4.8D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.734696 35 C px 353 2.734696 36 C px + 511 2.734696 49 C px 525 2.734696 50 C px + 308 2.461467 31 C py 322 -2.461467 32 C py + 544 -2.461467 53 C py 558 2.461467 54 C py + 278 2.395092 29 C s 292 2.395092 30 C s + + Vector 553 Occ=0.000000D+00 E= 1.468438D+00 Symmetry=au + MO Center= 4.0D-07, 2.2D-09, -7.5D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246097 24 C d -1 251 0.246097 25 C d -1 + 621 -0.246097 60 C d -1 635 -0.246097 61 C d -1 + 209 -0.164754 22 C d -1 223 -0.164754 23 C d -1 + 649 0.164754 62 C d -1 663 0.164754 63 C d -1 + 119 0.163208 14 C pz 133 -0.163208 15 C pz + + Vector 554 Occ=0.000000D+00 E= 1.470583D+00 Symmetry=b1u + MO Center= 1.6D-07, 6.6D-11, 1.2D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173208 28 N pz 601 0.173208 57 N pz + 309 -0.149532 31 C pz 323 -0.149532 32 C pz + 545 -0.149532 53 C pz 559 -0.149532 54 C pz + 211 0.138514 22 C d 1 225 0.138514 23 C d 1 + 651 -0.138514 62 C d 1 665 -0.138514 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.471442D+00 Symmetry=b2g + MO Center= -1.6D-07, 7.6D-10, 6.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186303 28 N pz 601 -0.186303 57 N pz + 309 -0.159463 31 C pz 323 -0.159463 32 C pz + 545 0.159463 53 C pz 559 0.159463 54 C pz + 211 0.145154 22 C d 1 225 0.145154 23 C d 1 + 651 0.145154 62 C d 1 665 0.145154 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477573D+00 Symmetry=b3u + MO Center= 6.2D-10, -1.1D-11, 5.8D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.544007 31 C s 320 2.544007 32 C s + 542 -2.544007 53 C s 556 -2.544007 54 C s + 338 -1.890155 35 C s 352 -1.890155 36 C s + 510 1.890155 49 C s 524 1.890155 50 C s + 394 1.568737 39 C s 408 1.568737 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479645D+00 Symmetry=ag + MO Center= 1.9D-11, 1.7D-10, -6.6D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.714592 31 C s 320 1.714592 32 C s + 542 1.714592 53 C s 556 1.714592 54 C s + 338 -1.682403 35 C s 352 -1.682403 36 C s + 510 -1.682403 49 C s 524 -1.682403 50 C s + 426 1.643731 42 C py 440 -1.643731 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.484366D+00 Symmetry=b1u + MO Center= -4.4D-10, 4.9D-10, 4.3D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211111 11 N pz 767 0.211111 74 N pz + 151 -0.184014 16 C d 1 165 -0.184014 17 C d 1 + 711 0.184014 68 C d 1 725 0.184014 69 C d 1 + 45 -0.178403 7 C pz 59 -0.178403 8 C pz + 809 -0.178403 77 C pz 823 -0.178403 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.484500D+00 Symmetry=b2g + MO Center= -2.1D-10, 8.6D-10, 2.3D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.209933 11 N pz 767 -0.209933 74 N pz + 151 -0.187966 16 C d 1 165 -0.187966 17 C d 1 + 711 -0.187966 68 C d 1 725 -0.187966 69 C d 1 + 45 -0.177321 7 C pz 59 -0.177321 8 C pz + 809 0.177321 77 C pz 823 0.177321 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.490830D+00 Symmetry=b3g + MO Center= -8.6D-10, -1.1D-10, -7.6D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271369 7 C d 1 63 -0.271369 8 C d 1 + 813 -0.271369 77 C d 1 827 0.271369 78 C d 1 + 103 0.236313 11 N d -1 769 0.236313 74 N d -1 + 17 -0.190261 3 C d 1 31 0.190261 4 C d 1 + 845 0.190261 81 C d 1 859 -0.190261 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.490834D+00 Symmetry=au + MO Center= -3.4D-11, -1.6D-10, -3.7D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271513 7 C d 1 63 -0.271513 8 C d 1 + 813 0.271513 77 C d 1 827 -0.271513 78 C d 1 + 103 0.236356 11 N d -1 769 -0.236356 74 N d -1 + 17 -0.190384 3 C d 1 31 0.190384 4 C d 1 + 845 -0.190384 81 C d 1 859 0.190384 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.498885D+00 Symmetry=b3g + MO Center= -1.1D-08, 1.4D-09, 1.1D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356910 42 C d -1 443 0.356910 43 C d -1 + 401 -0.256698 39 C d 1 415 0.256698 40 C d 1 + 461 0.256698 45 C d 1 475 -0.256698 46 C d 1 + 371 -0.197777 37 N d -1 385 -0.197777 38 N d -1 + 487 -0.197777 47 N d -1 501 -0.197777 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.499379D+00 Symmetry=b1u + MO Center= 2.1D-09, -1.5D-09, -8.2D-13, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319593 42 C d -1 443 -0.319593 43 C d -1 + 401 -0.252564 39 C d 1 415 -0.252564 40 C d 1 + 461 0.252564 45 C d 1 475 0.252564 46 C d 1 + 343 0.196082 35 C d -1 357 -0.196082 36 C d -1 + 515 0.196082 49 C d -1 529 -0.196082 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.511812D+00 Symmetry=b1u + MO Center= 5.4D-07, -5.1D-10, -9.8D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311517 3 C d -1 29 -0.311517 4 C d -1 + 843 0.311517 81 C d -1 857 -0.311517 82 C d -1 + 105 0.163799 11 N d 1 771 -0.163799 74 N d 1 + 47 0.120436 7 C d -1 61 -0.120436 8 C d -1 + 811 0.120436 77 C d -1 825 -0.120436 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.511858D+00 Symmetry=b2g + MO Center= -5.4D-07, -4.0D-10, -1.2D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311039 3 C d -1 29 -0.311039 4 C d -1 + 843 -0.311039 81 C d -1 857 0.311039 82 C d -1 + 105 0.163484 11 N d 1 771 0.163484 74 N d 1 + 47 0.120300 7 C d -1 61 -0.120300 8 C d -1 + 811 -0.120300 77 C d -1 825 0.120300 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.521261D+00 Symmetry=au + MO Center= -5.7D-08, -6.9D-11, -4.8D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180513 28 N d -1 603 -0.180513 57 N d -1 + 311 -0.169783 31 C d -1 325 -0.169783 32 C d -1 + 547 0.169783 53 C d -1 561 0.169783 54 C d -1 + 75 0.158381 9 C d -1 89 0.158381 10 C d -1 + 783 -0.158381 75 C d -1 797 -0.158381 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.521351D+00 Symmetry=b3g + MO Center= 5.7D-08, 9.3D-11, -3.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178331 28 N d -1 603 0.178331 57 N d -1 + 311 -0.169134 31 C d -1 325 -0.169134 32 C d -1 + 547 -0.169134 53 C d -1 561 -0.169134 54 C d -1 + 75 0.158166 9 C d -1 89 0.158166 10 C d -1 + 783 0.158166 75 C d -1 797 0.158166 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539967D+00 Symmetry=b1g + MO Center= -2.0D-11, 2.8D-12, 8.7D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.862943 18 H s 170 -1.862943 19 H s + 696 -1.862943 66 H s 698 1.862943 67 H s + 178 -1.646969 20 N py 192 -1.646969 21 N py + 674 1.646969 64 N py 688 1.646969 65 N py + 176 1.327393 20 N s 190 -1.327393 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.540525D+00 Symmetry=b2u + MO Center= 2.5D-11, 1.0D-10, 5.5D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961075 18 H s 170 -1.961075 19 H s + 696 1.961075 66 H s 698 -1.961075 67 H s + 178 -1.784173 20 N py 192 -1.784173 21 N py + 674 -1.784173 64 N py 688 -1.784173 65 N py + 176 1.378959 20 N s 190 -1.378959 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.542608D+00 Symmetry=b3u + MO Center= 1.5D-07, 2.2D-09, 1.0D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.801929 29 C s 292 2.801929 30 C s + 570 -2.801929 55 C s 584 -2.801929 56 C s + 232 -1.895272 24 C s 246 -1.895272 25 C s + 616 1.895272 60 C s 630 1.895272 61 C s + 70 1.657255 9 C s 84 1.657255 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.543616D+00 Symmetry=b2g + MO Center= -1.5D-09, -2.0D-10, -1.6D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240311 35 C d -1 357 -0.240311 36 C d -1 + 515 -0.240311 49 C d -1 529 0.240311 50 C d -1 + 271 -0.170208 28 N d 1 605 -0.170208 57 N d 1 + 399 0.166487 39 C d -1 413 -0.166487 40 C d -1 + 459 -0.166487 45 C d -1 473 0.166487 46 C d -1 + + Vector 572 Occ=0.000000D+00 E= 1.543938D+00 Symmetry=ag + MO Center= -1.5D-07, -1.8D-11, -5.9D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.206419 29 C s 292 2.206419 30 C s + 570 2.206419 55 C s 584 2.206419 56 C s + 70 1.872521 9 C s 84 1.872521 10 C s + 778 1.872521 75 C s 792 1.872521 76 C s + 232 -1.659618 24 C s 246 -1.659618 25 C s + + Vector 573 Occ=0.000000D+00 E= 1.554036D+00 Symmetry=b1g + MO Center= -6.4D-11, -6.3D-10, -2.8D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.924809 39 C px 409 -2.924809 40 C px + 455 2.924809 45 C px 469 -2.924809 46 C px + 278 2.647528 29 C s 292 -2.647528 30 C s + 570 -2.647528 55 C s 584 2.647528 56 C s + 394 1.878908 39 C s 408 -1.878908 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.555034D+00 Symmetry=b1u + MO Center= -1.9D-09, 2.5D-10, -5.8D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277385 28 N d 1 605 -0.277385 57 N d 1 + 311 -0.180836 31 C d -1 325 0.180836 32 C d -1 + 547 -0.180836 53 C d -1 561 0.180836 54 C d -1 + 399 -0.176810 39 C d -1 413 0.176810 40 C d -1 + 459 -0.176810 45 C d -1 473 0.176810 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.571070D+00 Symmetry=b2g + MO Center= 8.8D-10, -1.8D-10, 9.3D-14, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262347 28 N d 1 605 0.262347 57 N d 1 + 371 -0.168404 37 N d -1 385 0.168404 38 N d -1 + 487 0.168404 47 N d -1 501 -0.168404 48 N d -1 + 311 -0.163330 31 C d -1 325 0.163330 32 C d -1 + 547 0.163330 53 C d -1 561 -0.163330 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.572320D+00 Symmetry=au + MO Center= -3.1D-10, 5.0D-10, -7.0D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169960 7 C d -1 61 0.169960 8 C d -1 + 811 -0.169960 77 C d -1 825 -0.169960 78 C d -1 + 75 -0.167325 9 C d -1 89 -0.167325 10 C d -1 + 783 0.167325 75 C d -1 797 0.167325 76 C d -1 + 103 -0.159606 11 N d -1 769 0.159606 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.572335D+00 Symmetry=b3g + MO Center= -3.3D-10, -1.2D-10, -2.2D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169897 7 C d -1 61 0.169897 8 C d -1 + 811 0.169897 77 C d -1 825 0.169897 78 C d -1 + 75 -0.167262 9 C d -1 89 -0.167262 10 C d -1 + 783 -0.167262 75 C d -1 797 -0.167262 76 C d -1 + 103 -0.159558 11 N d -1 769 -0.159558 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584713D+00 Symmetry=b1g + MO Center= 1.6D-11, 8.9D-11, 1.6D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.661537 29 C s 292 4.661537 30 C s + 570 4.661537 55 C s 584 -4.661537 56 C s + 70 4.267538 9 C s 84 -4.267538 10 C s + 778 -4.267538 75 C s 792 4.267538 76 C s + 232 3.370439 24 C s 246 -3.370439 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.586130D+00 Symmetry=b2u + MO Center= -1.7D-08, -3.2D-08, 2.7D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.286910 14 C s 130 -3.286910 15 C s + 732 3.286910 70 C s 746 -3.286910 71 C s + 70 -2.744303 9 C s 84 2.744303 10 C s + 778 -2.744303 75 C s 792 2.744303 76 C s + 232 -2.635449 24 C s 246 2.635449 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.591632D+00 Symmetry=b1u + MO Center= -4.6D-10, 8.0D-11, -5.8D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286564 39 C d -1 413 -0.286564 40 C d -1 + 459 0.286564 45 C d -1 473 -0.286564 46 C d -1 + 343 0.160813 35 C d -1 357 -0.160813 36 C d -1 + 429 -0.161476 42 C d -1 443 0.161476 43 C d -1 + 515 0.160813 49 C d -1 529 -0.160813 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.595457D+00 Symmetry=b2u + MO Center= -5.2D-12, -6.3D-12, -3.2D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.643747 9 C s 84 -5.643747 10 C s + 778 5.643747 75 C s 792 -5.643747 76 C s + 42 -3.799223 7 C s 56 3.799223 8 C s + 806 -3.799223 77 C s 820 3.799223 78 C s + 278 -3.488339 29 C s 292 3.488339 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.597199D+00 Symmetry=ag + MO Center= -1.7D-09, 3.1D-08, 6.7D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.480949 29 C s 292 -3.480949 30 C s + 570 -3.480949 55 C s 584 -3.480949 56 C s + 70 3.337750 9 C s 84 3.337750 10 C s + 778 3.337750 75 C s 792 3.337750 76 C s + 116 -2.746955 14 C s 130 -2.746955 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.598245D+00 Symmetry=b1g + MO Center= 2.0D-08, -8.9D-10, 4.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.462015 9 C s 84 -4.462015 10 C s + 778 -4.462015 75 C s 792 4.462015 76 C s + 42 -3.962783 7 C s 56 3.962783 8 C s + 806 3.962783 77 C s 820 -3.962783 78 C s + 44 2.490906 7 C py 58 2.490906 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600904D+00 Symmetry=b3u + MO Center= -9.5D-11, -3.9D-11, 2.9D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.770093 9 C s 84 3.770093 10 C s + 778 -3.770093 75 C s 792 -3.770093 76 C s + 278 -3.269381 29 C s 292 -3.269381 30 C s + 570 3.269381 55 C s 584 3.269381 56 C s + 116 -3.165852 14 C s 130 -3.165852 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.605439D+00 Symmetry=b2u + MO Center= -4.8D-12, 1.2D-10, -2.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.203653 29 C s 292 -4.203653 30 C s + 570 4.203653 55 C s 584 -4.203653 56 C s + 232 -2.484045 24 C s 246 2.484045 25 C s + 616 -2.484045 60 C s 630 2.484045 61 C s + 307 2.315374 31 C px 321 -2.315374 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.617439D+00 Symmetry=b2g + MO Center= 8.1D-08, 8.2D-10, -8.8D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204316 20 N d -1 195 -0.204316 21 N d -1 + 677 -0.204316 64 N d -1 691 0.204316 65 N d -1 + 149 0.162938 16 C d -1 163 -0.162938 17 C d -1 + 709 -0.162938 68 C d -1 723 0.162938 69 C d -1 + 151 -0.159616 16 C d 1 165 -0.159616 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617994D+00 Symmetry=b1u + MO Center= -8.0D-08, 8.2D-10, 9.7D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200660 20 N d -1 195 -0.200660 21 N d -1 + 677 0.200660 64 N d -1 691 -0.200660 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155617 16 C d 1 165 -0.155617 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.624174D+00 Symmetry=au + MO Center= -3.7D-11, -7.4D-10, -1.3D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238576 20 N d -1 195 0.238576 21 N d -1 + 677 -0.238576 64 N d -1 691 -0.238576 65 N d -1 + 211 0.168660 22 C d 1 225 -0.168660 23 C d 1 + 651 0.168660 62 C d 1 665 -0.168660 63 C d 1 + 151 -0.167494 16 C d 1 165 0.167494 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.624175D+00 Symmetry=b3g + MO Center= -1.7D-10, -8.5D-10, -1.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238584 20 N d -1 195 0.238584 21 N d -1 + 677 0.238584 64 N d -1 691 0.238584 65 N d -1 + 211 0.168658 22 C d 1 225 -0.168658 23 C d 1 + 651 -0.168658 62 C d 1 665 0.168658 63 C d 1 + 151 -0.167495 16 C d 1 165 0.167495 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625755D+00 Symmetry=b1g + MO Center= -7.7D-09, -9.1D-10, 2.0D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.927735 39 C py 410 3.927735 40 C py + 456 -3.927735 45 C py 470 -3.927735 46 C py + 395 2.917471 39 C px 409 -2.917471 40 C px + 455 2.917471 45 C px 469 -2.917471 46 C px + 307 -2.449588 31 C px 321 2.449588 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.637211D+00 Symmetry=ag + MO Center= 1.6D-10, -8.3D-12, -1.8D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.854163 42 C s 438 5.854163 43 C s + 394 -3.572695 39 C s 408 -3.572695 40 C s + 454 -3.572695 45 C s 468 -3.572695 46 C s + 426 2.380642 42 C py 440 -2.380642 43 C py + 70 -1.944062 9 C s 84 -1.944062 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.638474D+00 Symmetry=b2g + MO Center= -2.0D-10, -4.3D-11, -3.2D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291863 11 N d 1 771 0.291863 74 N d 1 + 15 -0.210229 3 C d -1 29 0.210229 4 C d -1 + 843 0.210229 81 C d -1 857 -0.210229 82 C d -1 + 17 0.196874 3 C d 1 31 0.196874 4 C d 1 + 845 0.196874 81 C d 1 859 0.196874 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.638480D+00 Symmetry=b1u + MO Center= -1.6D-10, -4.3D-11, 2.0D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291655 11 N d 1 771 -0.291655 74 N d 1 + 15 -0.210070 3 C d -1 29 0.210070 4 C d -1 + 843 -0.210070 81 C d -1 857 0.210070 82 C d -1 + 17 0.196686 3 C d 1 31 0.196686 4 C d 1 + 845 -0.196686 81 C d 1 859 -0.196686 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.676481D+00 Symmetry=b3u + MO Center= 1.2D-10, 6.6D-12, 2.0D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575017 9 C s 84 3.575017 10 C s + 778 -3.575017 75 C s 792 -3.575017 76 C s + 117 2.040656 14 C px 131 2.040656 15 C px + 733 2.040656 70 C px 747 2.040656 71 C px + 366 1.942217 37 N s 380 1.942217 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.679134D+00 Symmetry=ag + MO Center= 1.5D-10, -1.9D-11, -7.8D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588946 9 C s 84 3.588946 10 C s + 778 3.588946 75 C s 792 3.588946 76 C s + 117 2.005550 14 C px 131 2.005550 15 C px + 733 -2.005550 70 C px 747 -2.005550 71 C px + 118 -1.742152 14 C py 132 1.742152 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.688394D+00 Symmetry=b1g + MO Center= 3.0D-09, -1.1D-11, 2.8D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045590 9 C s 84 -4.045590 10 C s + 778 -4.045590 75 C s 792 4.045590 76 C s + 117 2.923696 14 C px 131 -2.923696 15 C px + 733 2.923696 70 C px 747 -2.923696 71 C px + 233 -2.138249 24 C px 247 2.138249 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689749D+00 Symmetry=b2u + MO Center= -6.1D-11, 2.2D-11, -9.8D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.580576 9 C s 84 -3.580576 10 C s + 778 3.580576 75 C s 792 -3.580576 76 C s + 117 2.611345 14 C px 131 -2.611345 15 C px + 733 -2.611345 70 C px 747 2.611345 71 C px + 233 -2.499368 24 C px 247 2.499368 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.701829D+00 Symmetry=b3u + MO Center= 4.6D-11, 5.7D-12, 1.5D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.159055 29 C s 292 2.159055 30 C s + 570 -2.159055 55 C s 584 -2.159055 56 C s + 366 -1.748949 37 N s 380 -1.748949 38 N s + 482 1.748949 47 N s 496 1.748949 48 N s + 234 -1.400310 24 C py 248 1.400310 25 C py + + Vector 599 Occ=0.000000D+00 E= 1.728919D+00 Symmetry=ag + MO Center= -2.4D-11, 6.4D-11, -3.1D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.639843 42 C s 438 1.639843 43 C s + 176 1.534492 20 N s 190 1.534492 21 N s + 672 1.534492 64 N s 686 1.534492 65 N s + 366 -1.343746 37 N s 380 -1.343746 38 N s + 482 -1.343746 47 N s 496 -1.343746 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.733908D+00 Symmetry=b2u + MO Center= -7.7D-12, -2.1D-11, 7.4D-15, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.075375 3 C s 24 -5.075375 4 C s + 838 5.075375 81 C s 852 -5.075375 82 C s + 144 4.871193 16 C s 158 -4.871193 17 C s + 704 4.871193 68 C s 718 -4.871193 69 C s + 204 -4.638086 22 C s 218 4.638086 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.738145D+00 Symmetry=b1g + MO Center= 9.6D-10, -5.0D-11, -2.7D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.654848 3 C s 24 -5.654848 4 C s + 838 -5.654848 81 C s 852 5.654848 82 C s + 204 -4.749073 22 C s 218 4.749073 23 C s + 644 4.749073 62 C s 658 -4.749073 63 C s + 144 4.673491 16 C s 158 -4.673491 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.746344D+00 Symmetry=b3u + MO Center= -6.3D-11, -1.3D-11, 3.1D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.684362 22 C s 218 -3.684362 23 C s + 644 3.684362 62 C s 658 3.684362 63 C s + 144 3.627089 16 C s 158 3.627089 17 C s + 704 -3.627089 68 C s 718 -3.627089 69 C s + 117 -2.502149 14 C px 131 -2.502149 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.746552D+00 Symmetry=ag + MO Center= -4.7D-11, 2.8D-10, -4.4D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 4.066595 16 C s 158 4.066595 17 C s + 704 4.066595 68 C s 718 4.066595 69 C s + 204 -3.938124 22 C s 218 -3.938124 23 C s + 644 -3.938124 62 C s 658 -3.938124 63 C s + 117 -2.496141 14 C px 131 -2.496141 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.767059D+00 Symmetry=b3u + MO Center= 5.3D-11, -8.5D-12, 1.7D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.642675 16 C s 158 3.642675 17 C s + 704 -3.642675 68 C s 718 -3.642675 69 C s + 204 -3.370612 22 C s 218 -3.370612 23 C s + 644 3.370612 62 C s 658 3.370612 63 C s + 176 -2.418310 20 N s 190 -2.418310 21 N s + + Vector 605 Occ=0.000000D+00 E= 1.773372D+00 Symmetry=ag + MO Center= -9.6D-11, 1.8D-11, -9.5D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.432151 22 C s 218 -3.432151 23 C s + 644 -3.432151 62 C s 658 -3.432151 63 C s + 144 3.241576 16 C s 158 3.241576 17 C s + 704 3.241576 68 C s 718 3.241576 69 C s + 424 3.140378 42 C s 438 3.140378 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779445D+00 Symmetry=b2u + MO Center= -1.9D-11, 3.9D-11, -4.6D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.407318 3 C s 24 -5.407318 4 C s + 838 5.407318 81 C s 852 -5.407318 82 C s + 338 3.945671 35 C s 352 -3.945671 36 C s + 510 3.945671 49 C s 524 -3.945671 50 C s + 339 -2.787125 35 C px 353 2.787125 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.789114D+00 Symmetry=b1g + MO Center= 7.0D-10, 1.4D-11, 4.1D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.924760 3 C s 24 -4.924760 4 C s + 838 -4.924760 81 C s 852 4.924760 82 C s + 339 -3.299136 35 C px 353 3.299136 36 C px + 511 -3.299136 49 C px 525 3.299136 50 C px + 338 3.203194 35 C s 352 -3.203194 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.801074D+00 Symmetry=b3u + MO Center= -3.8D-11, -3.5D-11, -1.0D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.439124 28 N s 598 -3.439124 57 N s + 278 -2.431050 29 C s 292 -2.431050 30 C s + 570 2.431050 55 C s 584 2.431050 56 C s + 308 -2.326460 31 C py 322 2.326460 32 C py + 544 2.326460 53 C py 558 -2.326460 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.805044D+00 Symmetry=ag + MO Center= -1.6D-11, 1.2D-10, -8.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.983901 28 N s 598 2.983901 57 N s + 278 -2.880491 29 C s 292 -2.880491 30 C s + 570 -2.880491 55 C s 584 -2.880491 56 C s + 308 -2.635497 31 C py 322 2.635497 32 C py + 544 -2.635497 53 C py 558 2.635497 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.809591D+00 Symmetry=b3u + MO Center= 2.9D-11, 3.5D-11, 1.3D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268868 11 N s 764 -3.268868 74 N s + 44 -2.648079 7 C py 58 2.648079 8 C py + 808 2.648079 77 C py 822 -2.648079 78 C py + 264 2.290372 28 N s 598 -2.290372 57 N s + 176 -2.142536 20 N s 190 -2.142536 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.811580D+00 Symmetry=ag + MO Center= -1.4D-11, 6.2D-11, 1.7D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.731454 11 N s 764 3.731454 74 N s + 264 3.021367 28 N s 598 3.021367 57 N s + 44 -2.607902 7 C py 58 2.607902 8 C py + 808 -2.607902 77 C py 822 2.607902 78 C py + 308 -2.183645 31 C py 322 2.183645 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.817264D+00 Symmetry=ag + MO Center= -1.3D-10, 7.6D-11, -6.2D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.767585 29 C s 292 2.767585 30 C s + 570 2.767585 55 C s 584 2.767585 56 C s + 424 2.380047 42 C s 438 2.380047 43 C s + 306 -2.327880 31 C s 320 -2.327880 32 C s + 542 -2.327880 53 C s 556 -2.327880 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.829216D+00 Symmetry=b1g + MO Center= -3.2D-10, 3.1D-11, 2.5D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.119657 35 C py 354 4.119657 36 C py + 512 -4.119657 49 C py 526 -4.119657 50 C py + 338 3.928410 35 C s 352 -3.928410 36 C s + 510 -3.928410 49 C s 524 3.928410 50 C s + 278 -3.551873 29 C s 292 3.551873 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.832492D+00 Symmetry=b2u + MO Center= 2.2D-11, -4.5D-11, -1.3D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.051688 20 N s 190 -4.051688 21 N s + 672 4.051688 64 N s 686 -4.051688 65 N s + 338 2.740600 35 C s 352 -2.740600 36 C s + 510 2.740600 49 C s 524 -2.740600 50 C s + 340 2.393373 35 C py 354 2.393373 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.834194D+00 Symmetry=b3u + MO Center= 3.1D-11, -3.6D-11, 2.4D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.310399 11 N s 764 -3.310399 74 N s + 144 2.849741 16 C s 158 2.849741 17 C s + 704 -2.849741 68 C s 718 -2.849741 69 C s + 204 -2.788698 22 C s 218 -2.788698 23 C s + 644 2.788698 62 C s 658 2.788698 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.840910D+00 Symmetry=b1g + MO Center= 1.4D-10, -8.8D-11, 5.1D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250241 3 C s 24 -3.250241 4 C s + 838 -3.250241 81 C s 852 3.250241 82 C s + 278 3.103085 29 C s 292 -3.103085 30 C s + 570 -3.103085 55 C s 584 3.103085 56 C s + 340 -3.027048 35 C py 354 -3.027048 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.844396D+00 Symmetry=b2u + MO Center= 3.0D-11, 1.9D-11, 4.7D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.938172 35 C py 354 -3.938172 36 C py + 512 -3.938172 49 C py 526 -3.938172 50 C py + 278 3.597523 29 C s 292 -3.597523 30 C s + 570 3.597523 55 C s 584 -3.597523 56 C s + 308 3.197768 31 C py 322 3.197768 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.845503D+00 Symmetry=ag + MO Center= -2.6D-11, 2.6D-10, -4.1D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.740120 28 N s 598 3.740120 57 N s + 98 -3.091183 11 N s 764 -3.091183 74 N s + 204 2.855293 22 C s 218 2.855293 23 C s + 644 2.855293 62 C s 658 2.855293 63 C s + 144 -2.808192 16 C s 158 -2.808192 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847982D+00 Symmetry=b3u + MO Center= 1.3D-11, -1.7D-12, -6.8D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539891 28 N s 598 -2.539891 57 N s + 232 -2.157493 24 C s 246 -2.157493 25 C s + 306 -2.154308 31 C s 320 -2.154308 32 C s + 542 2.154308 53 C s 556 2.154308 54 C s + 616 2.157493 60 C s 630 2.157493 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.851275D+00 Symmetry=ag + MO Center= 3.5D-11, 6.1D-12, 1.8D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.984350 42 C s 438 1.984350 43 C s + 394 -1.377754 39 C s 408 -1.377754 40 C s + 454 -1.377754 45 C s 468 -1.377754 46 C s + 264 1.342334 28 N s 598 1.342334 57 N s + 98 -1.265715 11 N s 764 -1.265715 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.859520D+00 Symmetry=b3u + MO Center= 7.4D-11, -4.8D-11, 1.9D-11, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.530199 28 N s 598 -1.530199 57 N s + 308 -0.955626 31 C py 322 0.955626 32 C py + 544 0.955626 53 C py 558 -0.955626 54 C py + 117 -0.743781 14 C px 131 -0.743781 15 C px + 733 -0.743781 70 C px 747 -0.743781 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.861888D+00 Symmetry=au + MO Center= -2.1D-10, -1.3D-10, -2.1D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494379 35 C pz 355 -0.494379 36 C pz + 513 -0.494379 49 C pz 527 0.494379 50 C pz + 309 -0.337135 31 C pz 323 0.337135 32 C pz + 545 0.337135 53 C pz 559 -0.337135 54 C pz + 373 -0.290632 37 N d 1 387 0.290632 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.868025D+00 Symmetry=b2u + MO Center= -1.0D-11, -6.8D-12, 2.4D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.616074 35 C s 352 -3.616074 36 C s + 510 3.616074 49 C s 524 -3.616074 50 C s + 144 3.393881 16 C s 158 -3.393881 17 C s + 704 3.393881 68 C s 718 -3.393881 69 C s + 204 -3.244352 22 C s 218 3.244352 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.875521D+00 Symmetry=b3g + MO Center= 5.2D-11, 4.5D-11, -4.4D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586612 35 C pz 355 -0.586612 36 C pz + 513 0.586612 49 C pz 527 -0.586612 50 C pz + 309 -0.415076 31 C pz 323 0.415076 32 C pz + 545 -0.415076 53 C pz 559 0.415076 54 C pz + 373 -0.242634 37 N d 1 387 0.242634 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.881256D+00 Symmetry=b1g + MO Center= 1.1D-11, -2.1D-09, 2.1D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.352726 3 C s 24 -3.352726 4 C s + 204 3.360597 22 C s 218 -3.360597 23 C s + 644 -3.360597 62 C s 658 3.360597 63 C s + 838 -3.352726 81 C s 852 3.352726 82 C s + 395 3.222051 39 C px 409 -3.222051 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.893245D+00 Symmetry=b2u + MO Center= -6.3D-12, 2.9D-11, 2.0D-12, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.714425 42 C s 438 -3.714425 43 C s + 306 -3.150007 31 C s 320 3.150007 32 C s + 542 -3.150007 53 C s 556 3.150007 54 C s + 396 3.117816 39 C py 410 3.117816 40 C py + 456 3.117816 45 C py 470 3.117816 46 C py + + Vector 627 Occ=0.000000D+00 E= 1.893466D+00 Symmetry=ag + MO Center= 1.3D-10, 2.4D-11, -3.9D-13, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.376854 16 C s 158 1.376854 17 C s + 704 1.376854 68 C s 718 1.376854 69 C s + 204 -1.325090 22 C s 218 -1.325090 23 C s + 644 -1.325090 62 C s 658 -1.325090 63 C s + 264 1.193265 28 N s 598 1.193265 57 N s + + Vector 628 Occ=0.000000D+00 E= 1.894021D+00 Symmetry=b3u + MO Center= -3.4D-11, -1.5D-11, 1.3D-10, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.999273 29 C s 292 2.999273 30 C s + 570 -2.999273 55 C s 584 -2.999273 56 C s + 204 -2.517041 22 C s 218 -2.517041 23 C s + 644 2.517041 62 C s 658 2.517041 63 C s + 366 -2.108418 37 N s 380 -2.108418 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.909431D+00 Symmetry=ag + MO Center= -1.6D-09, 5.3D-13, 1.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.091844 29 C s 292 2.091844 30 C s + 570 2.091844 55 C s 584 2.091844 56 C s + 70 1.550226 9 C s 84 1.550226 10 C s + 778 1.550226 75 C s 792 1.550226 76 C s + 264 1.253345 28 N s 598 1.253345 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.911261D+00 Symmetry=b3u + MO Center= 2.5D-11, -1.8D-11, -8.4D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.798142 28 N s 598 -1.798142 57 N s + 70 1.589786 9 C s 84 1.589786 10 C s + 778 -1.589786 75 C s 792 -1.589786 76 C s + 278 1.345606 29 C s 292 1.345606 30 C s + 570 -1.345606 55 C s 584 -1.345606 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.919601D+00 Symmetry=b1g + MO Center= -1.0D-11, 1.0D-09, -2.0D-12, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.070880 39 C py 410 4.070880 40 C py + 456 -4.070880 45 C py 470 -4.070880 46 C py + 366 3.083876 37 N s 380 -3.083876 38 N s + 482 -3.083876 47 N s 496 3.083876 48 N s + 278 2.558443 29 C s 292 -2.558443 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.921362D+00 Symmetry=au + MO Center= -1.9D-10, -2.9D-10, -1.8D-12, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441352 39 C pz 411 -0.441352 40 C pz + 457 -0.441352 45 C pz 471 0.441352 46 C pz + 431 -0.362347 42 C d 1 445 0.362347 43 C d 1 + 341 0.327600 35 C pz 355 -0.327600 36 C pz + 513 -0.327600 49 C pz 527 0.327600 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.927149D+00 Symmetry=b3u + MO Center= -1.5D-11, -1.7D-11, -1.3D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.158851 11 N s 764 -2.158851 74 N s + 176 1.496834 20 N s 190 1.496834 21 N s + 672 -1.496834 64 N s 686 -1.496834 65 N s + 233 1.037883 24 C px 247 1.037883 25 C px + 617 1.037883 60 C px 631 1.037883 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.927338D+00 Symmetry=ag + MO Center= 5.4D-10, 1.1D-11, 2.7D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.020660 11 N s 764 2.020660 74 N s + 176 1.414315 20 N s 190 1.414315 21 N s + 672 1.414315 64 N s 686 1.414315 65 N s + 116 -0.961347 14 C s 130 -0.961347 15 C s + 732 -0.961347 70 C s 746 -0.961347 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.928833D+00 Symmetry=b2u + MO Center= -1.8D-11, -2.5D-11, -1.4D-14, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.423136 42 C s 438 -2.423136 43 C s + 396 1.818767 39 C py 410 1.818767 40 C py + 456 1.818767 45 C py 470 1.818767 46 C py + 10 1.724591 3 C s 24 -1.724591 4 C s + 366 -1.721875 37 N s 380 1.721875 38 N s + + Vector 636 Occ=0.000000D+00 E= 1.930264D+00 Symmetry=b1u + MO Center= -8.9D-09, 2.2D-10, 1.3D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313063 31 C pz 323 0.313063 32 C pz + 545 0.313063 53 C pz 559 0.313063 54 C pz + 281 -0.270327 29 C pz 295 -0.270327 30 C pz + 573 -0.270327 55 C pz 587 -0.270327 56 C pz + 235 0.245879 24 C pz 249 0.245879 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933902D+00 Symmetry=b2g + MO Center= 9.9D-09, 4.5D-10, -3.9D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308088 31 C pz 323 0.308088 32 C pz + 545 -0.308088 53 C pz 559 -0.308088 54 C pz + 281 -0.272430 29 C pz 295 -0.272430 30 C pz + 573 0.272430 55 C pz 587 0.272430 56 C pz + 235 0.254214 24 C pz 249 0.254214 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.935022D+00 Symmetry=b1g + MO Center= 2.4D-13, 8.5D-11, -1.1D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.423949 39 C py 410 4.423949 40 C py + 456 -4.423949 45 C py 470 -4.423949 46 C py + 425 -2.746012 42 C px 439 2.746012 43 C px + 338 -2.132672 35 C s 352 2.132672 36 C s + 510 2.132672 49 C s 524 -2.132672 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939524D+00 Symmetry=b2u + MO Center= 3.6D-12, 2.6D-12, 2.3D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.733278 42 C s 438 -4.733278 43 C s + 366 -3.287095 37 N s 380 3.287095 38 N s + 482 -3.287095 47 N s 496 3.287095 48 N s + 339 3.230199 35 C px 353 -3.230199 36 C px + 511 -3.230199 49 C px 525 3.230199 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.950916D+00 Symmetry=b1g + MO Center= -1.3D-11, 1.3D-09, -2.2D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 4.918926 35 C px 353 -4.918926 36 C px + 511 4.918926 49 C px 525 -4.918926 50 C px + 338 -3.608759 35 C s 352 3.608759 36 C s + 510 3.608759 49 C s 524 -3.608759 50 C s + 366 -3.462463 37 N s 380 3.462463 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.952682D+00 Symmetry=b2u + MO Center= 3.2D-12, -2.2D-12, -1.3D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.407269 20 N py 192 -1.407269 21 N py + 674 -1.407269 64 N py 688 -1.407269 65 N py + 278 -1.362584 29 C s 292 1.362584 30 C s + 570 -1.362584 55 C s 584 1.362584 56 C s + 10 1.347398 3 C s 24 -1.347398 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.953606D+00 Symmetry=b1g + MO Center= 2.0D-10, 7.4D-11, 6.7D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.885380 35 C px 353 -1.885380 36 C px + 511 1.885380 49 C px 525 -1.885380 50 C px + 366 -1.481074 37 N s 380 1.481074 38 N s + 482 1.481074 47 N s 496 -1.481074 48 N s + 10 1.187383 3 C s 24 -1.187383 4 C s + + Vector 643 Occ=0.000000D+00 E= 1.963385D+00 Symmetry=ag + MO Center= -8.3D-12, 1.9D-12, 6.7D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.343701 28 N s 598 2.343701 57 N s + 308 -1.867411 31 C py 322 1.867411 32 C py + 366 1.869921 37 N s 380 1.869921 38 N s + 482 1.869921 47 N s 496 1.869921 48 N s + 544 -1.867411 53 C py 558 1.867411 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.967545D+00 Symmetry=b3u + MO Center= -1.9D-11, -7.1D-12, -2.0D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.799166 11 N s 764 -1.799166 74 N s + 264 -1.679284 28 N s 598 1.679284 57 N s + 366 -1.632820 37 N s 380 -1.632820 38 N s + 482 1.632820 47 N s 496 1.632820 48 N s + 117 1.536060 14 C px 131 1.536060 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.971202D+00 Symmetry=b1u + MO Center= 2.7D-08, 7.5D-10, 1.1D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277459 7 C pz 59 0.277459 8 C pz + 809 0.277459 77 C pz 823 0.277459 78 C pz + 73 -0.272075 9 C pz 87 -0.272075 10 C pz + 781 -0.272075 75 C pz 795 -0.272075 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.973185D+00 Symmetry=b3g + MO Center= 1.3D-09, -2.9D-10, 6.9D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.558639 39 C pz 411 -0.558639 40 C pz + 457 0.558639 45 C pz 471 -0.558639 46 C pz + 427 -0.431731 42 C pz 441 0.431731 43 C pz + 429 -0.396915 42 C d -1 443 -0.396915 43 C d -1 + 369 -0.223705 37 N pz 383 0.223705 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.974366D+00 Symmetry=b2g + MO Center= -2.8D-08, 7.7D-10, -1.5D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278450 7 C pz 59 0.278450 8 C pz + 809 -0.278450 77 C pz 823 -0.278450 78 C pz + 73 -0.267140 9 C pz 87 -0.267140 10 C pz + 781 0.267140 75 C pz 795 0.267140 76 C pz + 119 0.247899 14 C pz 133 0.247899 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977985D+00 Symmetry=ag + MO Center= 4.9D-10, 2.3D-12, -5.8D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.527666 28 N s 598 2.527666 57 N s + 98 1.824513 11 N s 764 1.824513 74 N s + 233 -1.677220 24 C px 247 -1.677220 25 C px + 617 1.677220 60 C px 631 1.677220 61 C px + 306 -1.473261 31 C s 320 -1.473261 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.982713D+00 Symmetry=b2u + MO Center= 8.5D-13, -5.5D-12, -6.2D-12, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.317138 42 C s 438 -8.317138 43 C s + 394 -6.675756 39 C s 408 6.675756 40 C s + 454 -6.675756 45 C s 468 6.675756 46 C s + 395 -5.343258 39 C px 409 5.343258 40 C px + 455 5.343258 45 C px 469 -5.343258 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.984430D+00 Symmetry=b3u + MO Center= -7.3D-12, 2.2D-11, 1.6D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.253318 28 N s 598 -3.253318 57 N s + 308 -1.875863 31 C py 322 1.875863 32 C py + 544 1.875863 53 C py 558 -1.875863 54 C py + 98 1.609180 11 N s 764 -1.609180 74 N s + 233 -1.466329 24 C px 247 -1.466329 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.984589D+00 Symmetry=au + MO Center= -4.6D-10, -1.0D-09, 7.3D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308470 14 C pz 133 -0.308470 15 C pz + 735 -0.308470 70 C pz 749 0.308470 71 C pz + 77 0.279663 9 C d 1 91 -0.279663 10 C d 1 + 785 0.279663 75 C d 1 799 -0.279663 76 C d 1 + 73 -0.239543 9 C pz 87 0.239543 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.987516D+00 Symmetry=b3g + MO Center= 5.2D-10, -7.6D-10, 1.7D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.385977 39 C pz 411 -0.385977 40 C pz + 457 0.385977 45 C pz 471 -0.385977 46 C pz + 427 -0.300352 42 C pz 441 0.300352 43 C pz + 429 -0.279604 42 C d -1 443 -0.279604 43 C d -1 + 119 0.264227 14 C pz 133 -0.264227 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.989004D+00 Symmetry=b1g + MO Center= 4.7D-11, 5.4D-12, 2.1D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.421932 3 C s 24 -1.421932 4 C s + 838 -1.421932 81 C s 852 1.421932 82 C s + 338 -1.278470 35 C s 352 1.278470 36 C s + 510 1.278470 49 C s 524 -1.278470 50 C s + 366 1.173361 37 N s 380 -1.173361 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.989448D+00 Symmetry=b2u + MO Center= 7.8D-11, 5.5D-11, -7.5D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.188224 42 C s 438 7.188224 43 C s + 394 6.949799 39 C s 408 -6.949799 40 C s + 454 6.949799 45 C s 468 -6.949799 46 C s + 426 -4.617443 42 C py 440 -4.617443 43 C py + 395 4.117081 39 C px 409 -4.117081 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.007564D+00 Symmetry=b2u + MO Center= -5.8D-12, 2.4D-11, -5.2D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -2.307382 39 C s 408 2.307382 40 C s + 454 -2.307382 45 C s 468 2.307382 46 C s + 278 2.195609 29 C s 292 -2.195609 30 C s + 570 2.195609 55 C s 584 -2.195609 56 C s + 424 2.133326 42 C s 438 -2.133326 43 C s + + Vector 656 Occ=0.000000D+00 E= 2.011087D+00 Symmetry=b1g + MO Center= -3.5D-10, 6.9D-11, -1.4D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.110134 29 C s 292 -2.110134 30 C s + 570 -2.110134 55 C s 584 2.110134 56 C s + 308 1.768182 31 C py 322 1.768182 32 C py + 544 -1.768182 53 C py 558 -1.768182 54 C py + 10 -1.755460 3 C s 24 1.755460 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.033199D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.2D-09, -3.5D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258775 42 C d -1 443 -0.258775 43 C d -1 + 235 -0.230827 24 C pz 249 -0.230827 25 C pz + 619 -0.230827 60 C pz 633 -0.230827 61 C pz + 285 0.227087 29 C d 1 299 0.227087 30 C d 1 + 577 -0.227087 55 C d 1 591 -0.227087 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.035084D+00 Symmetry=ag + MO Center= 1.4D-10, 2.5D-11, 4.1D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.348462 37 N s 380 1.348462 38 N s + 482 1.348462 47 N s 496 1.348462 48 N s + 264 1.292179 28 N s 598 1.292179 57 N s + 308 -1.160136 31 C py 322 1.160136 32 C py + 544 -1.160136 53 C py 558 1.160136 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.039287D+00 Symmetry=b3u + MO Center= 4.8D-08, -1.7D-09, 2.9D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.728793 11 N s 764 -1.728793 74 N s + 71 1.392479 9 C px 85 1.392479 10 C px + 779 1.392479 75 C px 793 1.392479 76 C px + 117 1.343802 14 C px 131 1.343802 15 C px + 733 1.343802 70 C px 747 1.343802 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.040773D+00 Symmetry=b2g + MO Center= 1.8D-08, 1.7D-09, -2.7D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233556 11 N d 1 771 0.233556 74 N d 1 + 181 0.224269 20 N d -1 195 -0.224269 21 N d -1 + 677 -0.224269 64 N d -1 691 0.224269 65 N d -1 + 235 0.220578 24 C pz 249 0.220578 25 C pz + 285 -0.219664 29 C d 1 299 -0.219664 30 C d 1 + + Vector 661 Occ=0.000000D+00 E= 2.040787D+00 Symmetry=ag + MO Center= -5.1D-08, -1.4D-10, -8.4D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.458607 11 N s 764 1.458607 74 N s + 117 1.367904 14 C px 131 1.367904 15 C px + 733 -1.367904 70 C px 747 -1.367904 71 C px + 71 1.266175 9 C px 85 1.266175 10 C px + 779 -1.266175 75 C px 793 -1.266175 76 C px + + Vector 662 Occ=0.000000D+00 E= 2.056885D+00 Symmetry=b3u + MO Center= 4.5D-08, -4.2D-10, 2.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600113 11 N s 764 -1.600113 74 N s + 264 -1.432076 28 N s 598 1.432076 57 N s + 42 -1.075385 7 C s 56 -1.075385 8 C s + 806 1.075385 77 C s 820 1.075385 78 C s + 177 -0.797912 20 N px 191 -0.797912 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.058729D+00 Symmetry=b3g + MO Center= -4.8D-11, -1.1D-09, 2.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263084 29 C d 1 299 0.263084 30 C d 1 + 577 0.263084 55 C d 1 591 -0.263084 56 C d 1 + 235 0.256801 24 C pz 249 -0.256801 25 C pz + 619 0.256801 60 C pz 633 -0.256801 61 C pz + 209 -0.216751 22 C d -1 223 -0.216751 23 C d -1 + + Vector 664 Occ=0.000000D+00 E= 2.058732D+00 Symmetry=ag + MO Center= -2.0D-08, 6.6D-10, -2.1D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.474198 28 N s 598 1.474198 57 N s + 98 -1.189899 11 N s 764 -1.189899 74 N s + 306 -0.884635 31 C s 320 -0.884635 32 C s + 542 -0.884635 53 C s 556 -0.884635 54 C s + 232 -0.771847 24 C s 246 -0.771847 25 C s + + Vector 665 Occ=0.000000D+00 E= 2.059142D+00 Symmetry=au + MO Center= -4.2D-10, -1.4D-09, -5.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264700 29 C d 1 299 0.264700 30 C d 1 + 577 -0.264700 55 C d 1 591 0.264700 56 C d 1 + 235 0.258774 24 C pz 249 -0.258774 25 C pz + 619 -0.258774 60 C pz 633 0.258774 61 C pz + 209 -0.217741 22 C d -1 223 -0.217741 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.059237D+00 Symmetry=b1u + MO Center= 1.1D-09, 5.0D-10, 1.9D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376650 42 C d -1 443 -0.376650 43 C d -1 + 427 0.249973 42 C pz 441 0.249973 43 C pz + 271 -0.215077 28 N d 1 605 0.215077 57 N d 1 + 267 0.212129 28 N pz 601 0.212129 57 N pz + 283 0.205033 29 C d -1 297 -0.205033 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.061078D+00 Symmetry=b2u + MO Center= 1.1D-11, 9.6D-12, -3.6D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.737999 42 C s 438 -4.737999 43 C s + 395 -3.305299 39 C px 409 3.305299 40 C px + 455 3.305299 45 C px 469 -3.305299 46 C px + 394 -3.177046 39 C s 408 3.177046 40 C s + 454 -3.177046 45 C s 468 3.177046 46 C s + + Vector 668 Occ=0.000000D+00 E= 2.061705D+00 Symmetry=b3u + MO Center= -2.3D-12, 2.5D-12, -9.8D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.085883 20 N s 190 1.085883 21 N s + 233 1.082507 24 C px 247 1.082507 25 C px + 617 1.082507 60 C px 631 1.082507 61 C px + 672 -1.085883 64 N s 686 -1.085883 65 N s + 204 0.975119 22 C s 218 0.975119 23 C s + + Vector 669 Occ=0.000000D+00 E= 2.065394D+00 Symmetry=b1g + MO Center= -1.0D-09, 1.5D-09, 1.4D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.112125 35 C px 353 -3.112125 36 C px + 511 3.112125 49 C px 525 -3.112125 50 C px + 307 2.683052 31 C px 321 -2.683052 32 C px + 543 2.683052 53 C px 557 -2.683052 54 C px + 338 -2.633153 35 C s 352 2.633153 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.073081D+00 Symmetry=ag + MO Center= -1.2D-08, 1.5D-10, -2.7D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.368260 11 N s 764 1.368260 74 N s + 204 1.136617 22 C s 218 1.136617 23 C s + 644 1.136617 62 C s 658 1.136617 63 C s + 42 -1.060834 7 C s 56 -1.060834 8 C s + 806 -1.060834 77 C s 820 -1.060834 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.081684D+00 Symmetry=b2u + MO Center= -3.3D-12, -7.8D-10, -5.9D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.099675 42 C s 438 5.099675 43 C s + 394 4.758381 39 C s 408 -4.758381 40 C s + 454 4.758381 45 C s 468 -4.758381 46 C s + 426 -3.605854 42 C py 440 -3.605854 43 C py + 395 3.381395 39 C px 409 -3.381395 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.092281D+00 Symmetry=ag + MO Center= 3.9D-10, -1.3D-10, -2.7D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.448302 16 C s 158 1.448302 17 C s + 704 1.448302 68 C s 718 1.448302 69 C s + 118 1.086681 14 C py 132 -1.086681 15 C py + 734 1.086681 70 C py 748 -1.086681 71 C py + 278 1.045844 29 C s 292 1.045844 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.092663D+00 Symmetry=b3u + MO Center= -1.1D-08, 6.7D-13, -1.4D-11, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.443585 16 C s 158 1.443585 17 C s + 704 -1.443585 68 C s 718 -1.443585 69 C s + 118 1.140582 14 C py 132 -1.140582 15 C py + 734 -1.140582 70 C py 748 1.140582 71 C py + 117 -1.034669 14 C px 131 -1.034669 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.097955D+00 Symmetry=b3u + MO Center= 3.5D-08, 6.7D-09, -3.8D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.724229 20 N s 190 0.724229 21 N s + 672 -0.724229 64 N s 686 -0.724229 65 N s + 204 0.659502 22 C s 218 0.659502 23 C s + 644 -0.659502 62 C s 658 -0.659502 63 C s + 338 -0.626898 35 C s 352 -0.626898 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.100718D+00 Symmetry=b1g + MO Center= -1.5D-12, -6.7D-09, 3.9D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.879459 31 C s 320 2.879459 32 C s + 542 2.879459 53 C s 556 -2.879459 54 C s + 278 2.633673 29 C s 292 -2.633673 30 C s + 570 -2.633673 55 C s 584 2.633673 56 C s + 339 -2.570787 35 C px 353 2.570787 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.101426D+00 Symmetry=ag + MO Center= -2.8D-08, -2.6D-10, -1.1D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.268209 35 C s 352 1.268209 36 C s + 510 1.268209 49 C s 524 1.268209 50 C s + 98 0.853612 11 N s 764 0.853612 74 N s + 278 0.793841 29 C s 292 0.793841 30 C s + 570 0.793841 55 C s 584 0.793841 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104867D+00 Symmetry=b2u + MO Center= -2.6D-11, -4.8D-10, 7.9D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.597005 31 C s 320 2.597005 32 C s + 542 -2.597005 53 C s 556 2.597005 54 C s + 278 2.570762 29 C s 292 -2.570762 30 C s + 570 2.570762 55 C s 584 -2.570762 56 C s + 424 2.383867 42 C s 438 -2.383867 43 C s + + Vector 678 Occ=0.000000D+00 E= 2.106712D+00 Symmetry=b2g + MO Center= 6.1D-08, 4.2D-09, -3.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220351 11 N d 1 771 0.220351 74 N d 1 + 77 0.219141 9 C d 1 91 0.219141 10 C d 1 + 183 -0.218210 20 N d 1 197 -0.218210 21 N d 1 + 679 -0.218210 64 N d 1 693 -0.218210 65 N d 1 + 785 0.219141 75 C d 1 799 0.219141 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.108439D+00 Symmetry=b1u + MO Center= -6.5D-08, 4.3D-09, 5.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225851 20 N d 1 197 -0.225851 21 N d 1 + 679 0.225851 64 N d 1 693 0.225851 65 N d 1 + 105 0.214118 11 N d 1 771 -0.214118 74 N d 1 + 149 -0.209787 16 C d -1 163 0.209787 17 C d -1 + 709 -0.209786 68 C d -1 723 0.209786 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.111291D+00 Symmetry=b3u + MO Center= 1.8D-09, 5.1D-12, -9.8D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.532929 11 N s 764 -1.532929 74 N s + 264 1.313025 28 N s 598 -1.313025 57 N s + 279 -0.950875 29 C px 293 -0.950875 30 C px + 571 -0.950875 55 C px 585 -0.950875 56 C px + 117 0.883369 14 C px 131 0.883369 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.123462D+00 Symmetry=b3g + MO Center= 4.7D-12, -4.5D-09, 6.4D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315697 11 N d -1 769 0.315697 74 N d -1 + 17 0.265294 3 C d 1 31 -0.265294 4 C d 1 + 845 -0.265294 81 C d 1 859 0.265294 82 C d 1 + 75 -0.244041 9 C d -1 89 -0.244041 10 C d -1 + 783 -0.244041 75 C d -1 797 -0.244041 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.123697D+00 Symmetry=au + MO Center= -1.0D-11, -4.4D-09, 3.9D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315876 11 N d -1 769 -0.315876 74 N d -1 + 17 0.265152 3 C d 1 31 -0.265152 4 C d 1 + 845 0.265152 81 C d 1 859 -0.265152 82 C d 1 + 75 -0.243716 9 C d -1 89 -0.243716 10 C d -1 + 783 0.243716 75 C d -1 797 0.243716 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.126676D+00 Symmetry=ag + MO Center= -8.3D-09, 1.3D-09, -8.7D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.203899 28 N s 598 1.203899 57 N s + 98 1.168637 11 N s 764 1.168637 74 N s + 424 -1.072271 42 C s 438 -1.072271 43 C s + 117 0.963448 14 C px 131 0.963448 15 C px + 733 -0.963448 70 C px 747 -0.963448 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.143076D+00 Symmetry=b2g + MO Center= -1.5D-10, 2.7D-10, -1.9D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290831 31 C d 1 327 0.290831 32 C d 1 + 549 0.290831 53 C d 1 563 0.290831 54 C d 1 + 371 -0.271262 37 N d -1 385 0.271262 38 N d -1 + 487 0.271262 47 N d -1 501 -0.271262 48 N d -1 + 283 -0.235258 29 C d -1 297 0.235258 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.160426D+00 Symmetry=b1g + MO Center= -6.5D-11, 6.0D-10, -5.6D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.447564 39 C py 410 1.447564 40 C py + 456 -1.447564 45 C py 470 -1.447564 46 C py + 340 -1.039134 35 C py 354 -1.039134 36 C py + 512 1.039134 49 C py 526 1.039134 50 C py + 425 -0.950820 42 C px 439 0.950820 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.167094D+00 Symmetry=b3u + MO Center= 1.9D-09, 2.8D-12, -6.8D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721330 37 N s 380 1.721330 38 N s + 482 -1.721330 47 N s 496 -1.721330 48 N s + 264 1.235251 28 N s 598 -1.235251 57 N s + 338 -1.180125 35 C s 352 -1.180125 36 C s + 510 1.180125 49 C s 524 1.180125 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.174430D+00 Symmetry=b2u + MO Center= -6.4D-08, 1.3D-09, 2.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.415655 42 C s 438 -1.415655 43 C s + 395 -1.035860 39 C px 409 1.035860 40 C px + 455 1.035860 45 C px 469 -1.035860 46 C px + 366 -0.862734 37 N s 380 0.862734 38 N s + 482 -0.862734 47 N s 496 0.862734 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.177732D+00 Symmetry=b1g + MO Center= 7.0D-08, 1.9D-09, -8.6D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199658 37 N s 380 -1.199658 38 N s + 482 -1.199658 47 N s 496 1.199658 48 N s + 278 1.090613 29 C s 292 -1.090613 30 C s + 570 -1.090613 55 C s 584 1.090613 56 C s + 306 -1.053860 31 C s 320 1.053860 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.185736D+00 Symmetry=b2u + MO Center= 2.6D-07, -9.3D-10, 9.1D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.472488 31 C s 320 1.472488 32 C s + 542 -1.472488 53 C s 556 1.472488 54 C s + 278 1.362428 29 C s 292 -1.362428 30 C s + 570 1.362428 55 C s 584 -1.362428 56 C s + 339 -1.310780 35 C px 353 1.310780 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.186680D+00 Symmetry=b1g + MO Center= -2.7D-07, 6.5D-09, -2.4D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 0.820659 35 C px 353 -0.820659 36 C px + 511 0.820659 49 C px 525 -0.820659 50 C px + 306 0.816497 31 C s 320 -0.816497 32 C s + 542 -0.816497 53 C s 556 0.816497 54 C s + 10 0.796597 3 C s 24 -0.796597 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.187911D+00 Symmetry=b3u + MO Center= -9.6D-08, -9.7D-09, 2.4D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033339 24 C px 247 1.033339 25 C px + 617 1.033339 60 C px 631 1.033339 61 C px + 176 0.833982 20 N s 190 0.833982 21 N s + 672 -0.833982 64 N s 686 -0.833982 65 N s + 178 -0.635044 20 N py 192 0.635044 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.191443D+00 Symmetry=ag + MO Center= 9.3D-08, -2.4D-09, -1.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956714 24 C px 247 0.956714 25 C px + 617 -0.956714 60 C px 631 -0.956714 61 C px + 176 0.928461 20 N s 190 0.928461 21 N s + 672 0.928461 64 N s 686 0.928461 65 N s + 178 -0.702155 20 N py 192 0.702155 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192749D+00 Symmetry=b3g + MO Center= -2.5D-08, 8.9D-11, -1.6D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262715 28 N d -1 603 0.262715 57 N d -1 + 283 -0.234733 29 C d -1 297 -0.234733 30 C d -1 + 575 -0.234733 55 C d -1 589 -0.234733 56 C d -1 + 345 -0.185437 35 C d 1 359 0.185437 36 C d 1 + 429 -0.184680 42 C d -1 443 -0.184680 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.196466D+00 Symmetry=au + MO Center= 2.5D-08, -4.5D-10, -2.6D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285744 28 N d -1 603 -0.285744 57 N d -1 + 343 0.238725 35 C d -1 357 0.238725 36 C d -1 + 515 -0.238725 49 C d -1 529 -0.238725 50 C d -1 + 283 -0.219330 29 C d -1 297 -0.219330 30 C d -1 + 575 0.219330 55 C d -1 589 0.219330 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.197590D+00 Symmetry=b1u + MO Center= 1.4D-09, -6.6D-10, 1.9D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335778 31 C d 1 327 0.335778 32 C d 1 + 549 -0.335778 53 C d 1 563 -0.335778 54 C d 1 + 429 0.224407 42 C d -1 443 -0.224407 43 C d -1 + 373 -0.174697 37 N d 1 387 -0.174697 38 N d 1 + 489 0.174697 47 N d 1 503 0.174697 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.225670D+00 Symmetry=b1g + MO Center= -6.2D-10, 1.5D-09, 2.1D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.359646 20 N py 192 1.359646 21 N py + 233 -1.354441 24 C px 247 1.354441 25 C px + 617 -1.354441 60 C px 631 1.354441 61 C px + 674 -1.359646 64 N py 688 -1.359646 65 N py + 176 -0.984000 20 N s 190 0.984000 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.225687D+00 Symmetry=b2u + MO Center= -1.4D-09, 1.4D-09, 2.0D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.369433 24 C px 247 1.369433 25 C px + 617 1.369433 60 C px 631 -1.369433 61 C px + 178 1.351637 20 N py 192 1.351637 21 N py + 674 1.351637 64 N py 688 1.351637 65 N py + 176 -0.971088 20 N s 190 0.971088 21 N s + + Vector 698 Occ=0.000000D+00 E= 2.234807D+00 Symmetry=b3u + MO Center= 1.5D-07, -2.4D-09, 1.1D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.804166 14 C px 131 0.804166 15 C px + 733 0.804166 70 C px 747 0.804166 71 C px + 339 -0.689121 35 C px 353 -0.689121 36 C px + 511 -0.689121 49 C px 525 -0.689121 50 C px + 232 0.649182 24 C s 246 0.649182 25 C s + + Vector 699 Occ=0.000000D+00 E= 2.237822D+00 Symmetry=ag + MO Center= -1.5D-07, -5.4D-10, 6.5D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.165498 42 C s 438 2.165498 43 C s + 306 -0.997396 31 C s 320 -0.997396 32 C s + 542 -0.997396 53 C s 556 -0.997396 54 C s + 264 -0.958995 28 N s 598 -0.958995 57 N s + 307 -0.946246 31 C px 321 -0.946246 32 C px + + Vector 700 Occ=0.000000D+00 E= 2.265624D+00 Symmetry=b2g + MO Center= -6.3D-09, -6.1D-09, 1.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267292 14 C d -1 135 -0.267292 15 C d -1 + 737 -0.267292 70 C d -1 751 0.267292 71 C d -1 + 49 0.247999 7 C d 1 63 0.247999 8 C d 1 + 813 0.247999 77 C d 1 827 0.247999 78 C d 1 + 237 0.232682 24 C d -1 251 -0.232682 25 C d -1 + + Vector 701 Occ=0.000000D+00 E= 2.267257D+00 Symmetry=au + MO Center= 7.5D-10, 6.1D-09, 5.4D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284446 35 C d -1 357 0.284446 36 C d -1 + 515 -0.284446 49 C d -1 529 -0.284446 50 C d -1 + 237 0.226380 24 C d -1 251 0.226380 25 C d -1 + 621 -0.226380 60 C d -1 635 -0.226380 61 C d -1 + 121 0.210830 14 C d -1 135 0.210830 15 C d -1 + + Vector 702 Occ=0.000000D+00 E= 2.269773D+00 Symmetry=b2u + MO Center= 1.2D-10, -9.6D-11, 4.5D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.598831 29 C s 292 -2.598831 30 C s + 570 2.598831 55 C s 584 -2.598831 56 C s + 306 -2.231384 31 C s 320 2.231384 32 C s + 542 -2.231384 53 C s 556 2.231384 54 C s + 340 -1.288942 35 C py 354 -1.288942 36 C py + + Vector 703 Occ=0.000000D+00 E= 2.274406D+00 Symmetry=b1g + MO Center= 7.8D-10, 1.6D-09, -1.9D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.236477 29 C s 292 -2.236477 30 C s + 570 -2.236477 55 C s 584 2.236477 56 C s + 306 -1.878740 31 C s 320 1.878740 32 C s + 542 1.878740 53 C s 556 -1.878740 54 C s + 44 1.094460 7 C py 58 1.094460 8 C py + + Vector 704 Occ=0.000000D+00 E= 2.274858D+00 Symmetry=b1u + MO Center= 5.7D-09, -2.4D-09, 6.8D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280559 7 C d 1 63 0.280559 8 C d 1 + 813 -0.280559 77 C d 1 827 -0.280559 78 C d 1 + 121 0.256103 14 C d -1 135 -0.256103 15 C d -1 + 737 0.256103 70 C d -1 751 -0.256103 71 C d -1 + 237 0.193412 24 C d -1 251 -0.193412 25 C d -1 + + Vector 705 Occ=0.000000D+00 E= 2.278326D+00 Symmetry=b3g + MO Center= -6.8D-10, 2.6D-09, -1.2D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247556 14 C d -1 135 0.247556 15 C d -1 + 237 0.248370 24 C d -1 251 0.248370 25 C d -1 + 621 0.248370 60 C d -1 635 0.248370 61 C d -1 + 737 0.247556 70 C d -1 751 0.247556 71 C d -1 + 343 0.236971 35 C d -1 357 0.236971 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.283984D+00 Symmetry=b3u + MO Center= -4.9D-09, -5.8D-11, -9.7D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.703484 31 C s 320 1.703484 32 C s + 542 -1.703484 53 C s 556 -1.703484 54 C s + 339 0.892115 35 C px 353 0.892115 36 C px + 511 0.892115 49 C px 525 0.892115 50 C px + 278 -0.822416 29 C s 292 -0.822416 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.302349D+00 Symmetry=b3g + MO Center= -5.1D-09, -1.1D-10, -1.6D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389190 39 C d -1 413 0.389190 40 C d -1 + 459 0.389190 45 C d -1 473 0.389190 46 C d -1 + 343 0.294757 35 C d -1 357 0.294757 36 C d -1 + 515 0.294757 49 C d -1 529 0.294757 50 C d -1 + 269 0.153261 28 N d -1 603 0.153261 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.305250D+00 Symmetry=ag + MO Center= 1.2D-08, 2.6D-10, 3.6D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.778184 42 C s 438 1.778184 43 C s + 70 1.387965 9 C s 84 1.387965 10 C s + 778 1.387965 75 C s 792 1.387965 76 C s + 306 -1.137597 31 C s 320 -1.137597 32 C s + 542 -1.137597 53 C s 556 -1.137597 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.306653D+00 Symmetry=b3u + MO Center= -1.2D-09, 1.4D-10, 9.6D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.122426 9 C s 84 2.122426 10 C s + 778 -2.122426 75 C s 792 -2.122426 76 C s + 233 1.623091 24 C px 247 1.623091 25 C px + 617 1.623091 60 C px 631 1.623091 61 C px + 278 -1.581500 29 C s 292 -1.581500 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.312471D+00 Symmetry=au + MO Center= 2.3D-09, -4.9D-10, -6.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233926 20 N d 1 197 -0.233926 21 N d 1 + 679 0.233926 64 N d 1 693 -0.233926 65 N d 1 + 121 -0.205477 14 C d -1 135 -0.205477 15 C d -1 + 737 0.205477 70 C d -1 751 0.205477 71 C d -1 + 211 0.190104 22 C d 1 225 -0.190104 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.313431D+00 Symmetry=ag + MO Center= -4.7D-09, -5.1D-10, -1.2D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.505481 29 C s 292 2.505481 30 C s + 570 2.505481 55 C s 584 2.505481 56 C s + 70 -2.269165 9 C s 84 -2.269165 10 C s + 778 -2.269165 75 C s 792 -2.269165 76 C s + 306 -1.778356 31 C s 320 -1.778356 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.318154D+00 Symmetry=b2g + MO Center= 1.1D-07, 1.6D-09, -1.3D-10, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323403 42 C d 1 445 0.323403 43 C d 1 + 49 0.259320 7 C d 1 63 0.259320 8 C d 1 + 813 0.259320 77 C d 1 827 0.259320 78 C d 1 + 313 0.222654 31 C d 1 327 0.222654 32 C d 1 + 549 0.222654 53 C d 1 563 0.222654 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324939D+00 Symmetry=b3u + MO Center= -8.3D-10, 6.4D-10, 5.3D-11, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.375017 29 C s 292 2.375017 30 C s + 570 -2.375017 55 C s 584 -2.375017 56 C s + 70 -1.932176 9 C s 84 -1.932176 10 C s + 778 1.932176 75 C s 792 1.932176 76 C s + 117 -1.408639 14 C px 131 -1.408639 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.333216D+00 Symmetry=b3g + MO Center= 5.6D-09, -2.5D-10, -1.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259956 20 N d 1 197 -0.259956 21 N d 1 + 679 -0.259956 64 N d 1 693 0.259956 65 N d 1 + 399 -0.247195 39 C d -1 413 -0.247195 40 C d -1 + 459 -0.247195 45 C d -1 473 -0.247195 46 C d -1 + 151 0.240587 16 C d 1 165 -0.240587 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.336225D+00 Symmetry=b1u + MO Center= -7.0D-08, -1.9D-10, -8.8D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350170 7 C d 1 63 0.350170 8 C d 1 + 813 -0.350170 77 C d 1 827 -0.350170 78 C d 1 + 105 0.247113 11 N d 1 771 -0.247113 74 N d 1 + 237 -0.215965 24 C d -1 251 0.215965 25 C d -1 + 621 -0.215965 60 C d -1 635 0.215965 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.336533D+00 Symmetry=ag + MO Center= 7.5D-11, 5.4D-09, -2.2D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.463727 29 C s 292 1.463727 30 C s + 570 1.463727 55 C s 584 1.463727 56 C s + 308 1.178859 31 C py 322 -1.178859 32 C py + 544 1.178859 53 C py 558 -1.178859 54 C py + 264 -1.126462 28 N s 598 -1.126462 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.340104D+00 Symmetry=b2g + MO Center= 7.9D-09, 1.6D-09, -4.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.228874 16 C d 1 165 0.228874 17 C d 1 + 711 0.228874 68 C d 1 725 0.228874 69 C d 1 + 271 0.219440 28 N d 1 605 0.219440 57 N d 1 + 49 -0.200272 7 C d 1 63 -0.200272 8 C d 1 + 813 -0.200272 77 C d 1 827 -0.200272 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.342068D+00 Symmetry=b1u + MO Center= -9.9D-08, 1.2D-09, -7.6D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314548 22 C d 1 225 0.314548 23 C d 1 + 651 -0.314548 62 C d 1 665 -0.314548 63 C d 1 + 151 0.307269 16 C d 1 165 0.307269 17 C d 1 + 711 -0.307269 68 C d 1 725 -0.307269 69 C d 1 + 183 0.282757 20 N d 1 197 0.282757 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.343520D+00 Symmetry=b2g + MO Center= 8.0D-08, 4.1D-10, -1.9D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.264888 22 C d 1 225 0.264888 23 C d 1 + 651 0.264888 62 C d 1 665 0.264888 63 C d 1 + 105 0.226883 11 N d 1 771 0.226883 74 N d 1 + 151 0.218993 16 C d 1 165 0.218993 17 C d 1 + 711 0.218993 68 C d 1 725 0.218993 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.345034D+00 Symmetry=b2u + MO Center= -1.7D-10, -2.7D-09, 8.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.331998 29 C s 292 2.331998 30 C s + 570 -2.331998 55 C s 584 2.331998 56 C s + 70 2.307470 9 C s 84 -2.307470 10 C s + 778 2.307470 75 C s 792 -2.307470 76 C s + 117 1.320240 14 C px 131 -1.320240 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.345194D+00 Symmetry=b1g + MO Center= 6.5D-11, -1.6D-10, 7.3D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.645582 29 C s 292 -2.645582 30 C s + 570 -2.645582 55 C s 584 2.645582 56 C s + 70 -2.389815 9 C s 84 2.389815 10 C s + 778 2.389815 75 C s 792 -2.389815 76 C s + 233 -1.377861 24 C px 247 1.377861 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.356263D+00 Symmetry=b2u + MO Center= 1.0D-10, -4.1D-09, -5.1D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.341375 9 C s 84 -3.341375 10 C s + 778 3.341375 75 C s 792 -3.341375 76 C s + 44 2.248965 7 C py 58 2.248965 8 C py + 808 2.248965 77 C py 822 2.248965 78 C py + 72 1.338223 9 C py 86 1.338223 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357784D+00 Symmetry=b1g + MO Center= 2.6D-09, 1.1D-09, -3.5D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.360825 9 C s 84 -3.360825 10 C s + 778 -3.360825 75 C s 792 3.360825 76 C s + 44 2.224570 7 C py 58 2.224570 8 C py + 808 -2.224570 77 C py 822 -2.224570 78 C py + 339 1.394897 35 C px 353 -1.394897 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.358438D+00 Symmetry=au + MO Center= -2.2D-09, -3.2D-09, 3.5D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249380 16 C d 1 165 -0.249380 17 C d 1 + 711 0.249380 68 C d 1 725 -0.249380 69 C d 1 + 103 -0.215040 11 N d -1 769 0.215040 74 N d -1 + 211 0.189670 22 C d 1 225 -0.189670 23 C d 1 + 651 0.189670 62 C d 1 665 -0.189670 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.369964D+00 Symmetry=ag + MO Center= 9.6D-10, -2.7D-10, 4.4D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.680762 9 C s 84 1.680762 10 C s + 778 1.680762 75 C s 792 1.680762 76 C s + 278 1.665014 29 C s 292 1.665014 30 C s + 570 1.665014 55 C s 584 1.665014 56 C s + 71 1.172707 9 C px 85 1.172707 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.370204D+00 Symmetry=b3u + MO Center= -1.4D-09, -2.4D-09, 3.6D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.674402 9 C s 84 1.674402 10 C s + 278 1.674101 29 C s 292 1.674101 30 C s + 570 -1.674101 55 C s 584 -1.674101 56 C s + 778 -1.674402 75 C s 792 -1.674402 76 C s + 71 1.170703 9 C px 85 1.170703 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.377632D+00 Symmetry=b3g + MO Center= -4.2D-09, -8.3D-11, -5.0D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403740 3 C d -1 29 0.403740 4 C d -1 + 843 0.403740 81 C d -1 857 0.403740 82 C d -1 + 103 0.338255 11 N d -1 769 0.338255 74 N d -1 + 47 0.209787 7 C d -1 61 0.209787 8 C d -1 + 811 0.209787 77 C d -1 825 0.209787 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.381312D+00 Symmetry=au + MO Center= 4.4D-09, 3.2D-09, -2.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384371 3 C d -1 29 0.384371 4 C d -1 + 843 -0.384371 81 C d -1 857 -0.384371 82 C d -1 + 103 0.298169 11 N d -1 769 -0.298169 74 N d -1 + 211 0.228527 22 C d 1 225 -0.228527 23 C d 1 + 651 0.228527 62 C d 1 665 -0.228527 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.385060D+00 Symmetry=b3u + MO Center= 1.3D-09, -2.2D-10, 6.0D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.034416 9 C s 84 2.034416 10 C s + 778 -2.034416 75 C s 792 -2.034416 76 C s + 278 1.450981 29 C s 292 1.450981 30 C s + 570 -1.450981 55 C s 584 -1.450981 56 C s + 44 1.129013 7 C py 58 -1.129013 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.385211D+00 Symmetry=ag + MO Center= 4.8D-09, 2.2D-10, 1.5D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.026823 9 C s 84 2.026823 10 C s + 778 2.026823 75 C s 792 2.026823 76 C s + 278 1.431972 29 C s 292 1.431972 30 C s + 570 1.431972 55 C s 584 1.431972 56 C s + 144 -1.136951 16 C s 158 -1.136951 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.389795D+00 Symmetry=b2g + MO Center= -8.0D-10, 2.8D-10, -4.1D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418893 37 N d 1 387 0.418893 38 N d 1 + 489 0.418893 47 N d 1 503 0.418893 48 N d 1 + 401 0.302868 39 C d 1 415 0.302868 40 C d 1 + 461 0.302868 45 C d 1 475 0.302868 46 C d 1 + 431 0.238802 42 C d 1 445 0.238802 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394423D+00 Symmetry=b2u + MO Center= 3.0D-10, 1.6D-10, 2.7D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.756074 29 C s 292 -3.756074 30 C s + 570 3.756075 55 C s 584 -3.756074 56 C s + 307 2.273857 31 C px 321 -2.273857 32 C px + 543 -2.273857 53 C px 557 2.273857 54 C px + 424 1.961238 42 C s 438 -1.961238 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395622D+00 Symmetry=b3g + MO Center= -2.6D-10, -2.2D-09, 1.1D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224656 22 C d 1 225 -0.224656 23 C d 1 + 651 -0.224656 62 C d 1 665 0.224656 63 C d 1 + 311 -0.218894 31 C d -1 325 -0.218894 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.403169D+00 Symmetry=b1g + MO Center= 1.0D-10, 1.7D-10, 6.2D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.846953 29 C s 292 -2.846953 30 C s + 570 -2.846953 55 C s 584 2.846953 56 C s + 307 1.769056 31 C px 321 -1.769056 32 C px + 543 1.769056 53 C px 557 -1.769056 54 C px + 338 -1.367914 35 C s 352 1.367914 36 C s + + Vector 735 Occ=0.000000D+00 E= 2.404485D+00 Symmetry=b2u + MO Center= 1.1D-10, 1.0D-09, 7.6D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.293214 9 C s 84 -2.293214 10 C s + 778 2.293214 75 C s 792 -2.293214 76 C s + 44 1.293641 7 C py 58 1.293641 8 C py + 808 1.293641 77 C py 822 1.293641 78 C py + 117 1.251880 14 C px 131 -1.251880 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.407026D+00 Symmetry=b1g + MO Center= 8.7D-10, 1.9D-09, 7.5D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.214305 9 C s 84 -3.214305 10 C s + 778 -3.214305 75 C s 792 3.214305 76 C s + 278 2.546931 29 C s 292 -2.546931 30 C s + 570 -2.546931 55 C s 584 2.546931 56 C s + 10 -1.869643 3 C s 24 1.869643 4 C s + + Vector 737 Occ=0.000000D+00 E= 2.409155D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.9D-09, 5.2D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307347 28 N d 1 605 -0.307347 57 N d 1 + 373 0.260367 37 N d 1 387 0.260367 38 N d 1 + 489 -0.260367 47 N d 1 503 -0.260367 48 N d 1 + 345 0.255360 35 C d 1 359 0.255360 36 C d 1 + 517 -0.255360 49 C d 1 531 -0.255360 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.428961D+00 Symmetry=b2u + MO Center= -2.5D-09, 2.0D-10, -3.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.685987 9 C s 84 -3.685987 10 C s + 778 3.685987 75 C s 792 -3.685987 76 C s + 424 -3.017160 42 C s 438 3.017160 43 C s + 10 -2.263925 3 C s 24 2.263925 4 C s + 838 -2.263925 81 C s 852 2.263925 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.437276D+00 Symmetry=ag + MO Center= 3.9D-07, -6.3D-09, 1.1D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.845298 29 C s 292 2.845298 30 C s + 570 2.845299 55 C s 584 2.845299 56 C s + 70 -2.231509 9 C s 84 -2.231509 10 C s + 778 -2.231510 75 C s 792 -2.231510 76 C s + 204 -1.860500 22 C s 218 -1.860500 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.438113D+00 Symmetry=b3u + MO Center= -4.0D-07, -3.7D-10, 3.3D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872738 29 C s 292 2.872738 30 C s + 570 -2.872738 55 C s 584 -2.872738 56 C s + 70 -2.191197 9 C s 84 -2.191197 10 C s + 778 2.191197 75 C s 792 2.191197 76 C s + 204 -1.845673 22 C s 218 -1.845673 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.442212D+00 Symmetry=b1g + MO Center= 2.1D-10, 1.1D-09, 2.4D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.342791 9 C s 84 -3.342791 10 C s + 778 -3.342791 75 C s 792 3.342791 76 C s + 306 -2.025710 31 C s 320 2.025710 32 C s + 542 2.025710 53 C s 556 -2.025710 54 C s + 10 -2.013293 3 C s 24 2.013293 4 C s + + Vector 742 Occ=0.000000D+00 E= 2.446248D+00 Symmetry=b2g + MO Center= 4.2D-09, 6.4D-10, 2.1D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426487 42 C d 1 445 0.426487 43 C d 1 + 401 0.264566 39 C d 1 415 0.264566 40 C d 1 + 461 0.264566 45 C d 1 475 0.264566 46 C d 1 + 271 -0.246832 28 N d 1 605 -0.246832 57 N d 1 + 311 -0.195253 31 C d -1 325 0.195253 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.448108D+00 Symmetry=b1u + MO Center= -1.8D-08, 5.4D-11, -8.5D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406666 39 C d 1 415 0.406666 40 C d 1 + 461 -0.406666 45 C d 1 475 -0.406666 46 C d 1 + 373 0.326754 37 N d 1 387 0.326754 38 N d 1 + 489 -0.326754 47 N d 1 503 -0.326754 48 N d 1 + 429 0.305118 42 C d -1 443 -0.305118 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.468363D+00 Symmetry=au + MO Center= 9.7D-10, 9.9D-10, -6.8D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346474 28 N d -1 603 -0.346474 57 N d -1 + 239 0.218273 24 C d 1 253 -0.218273 25 C d 1 + 623 0.218273 60 C d 1 637 -0.218273 61 C d 1 + 311 0.181865 31 C d -1 325 0.181865 32 C d -1 + 547 -0.181865 53 C d -1 561 -0.181865 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.474534D+00 Symmetry=b2u + MO Center= 1.4D-09, -4.0D-11, 2.1D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.449857 42 C s 438 -5.449857 43 C s + 396 3.478784 39 C py 410 3.478784 40 C py + 456 3.478784 45 C py 470 3.478784 46 C py + 306 -2.572837 31 C s 320 2.572837 32 C s + 542 -2.572837 53 C s 556 2.572837 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476797D+00 Symmetry=b3u + MO Center= 2.3D-09, 1.7D-10, 4.6D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.869891 31 C s 320 1.869891 32 C s + 542 -1.869891 53 C s 556 -1.869891 54 C s + 204 1.287503 22 C s 218 1.287503 23 C s + 644 -1.287503 62 C s 658 -1.287503 63 C s + 338 -1.215434 35 C s 352 -1.215434 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.477774D+00 Symmetry=b3g + MO Center= -4.9D-10, -7.1D-11, 1.2D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358447 3 C d -1 29 0.358447 4 C d -1 + 843 0.358447 81 C d -1 857 0.358447 82 C d -1 + 123 0.215156 14 C d 1 137 -0.215156 15 C d 1 + 739 -0.215156 70 C d 1 753 0.215156 71 C d 1 + 47 -0.212943 7 C d -1 61 -0.212943 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479798D+00 Symmetry=ag + MO Center= 3.6D-10, -3.9D-11, -3.7D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.598021 31 C s 320 1.598021 32 C s + 542 1.598021 53 C s 556 1.598021 54 C s + 424 1.391998 42 C s 438 1.391998 43 C s + 204 1.133324 22 C s 218 1.133324 23 C s + 366 -1.130081 37 N s 380 -1.130081 38 N s + + Vector 749 Occ=0.000000D+00 E= 2.480211D+00 Symmetry=au + MO Center= -5.0D-11, -4.3D-10, -2.7D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328205 3 C d -1 29 0.328205 4 C d -1 + 843 -0.328205 81 C d -1 857 -0.328205 82 C d -1 + 47 -0.213436 7 C d -1 61 -0.213436 8 C d -1 + 811 0.213436 77 C d -1 825 0.213436 78 C d -1 + 17 -0.194676 3 C d 1 31 0.194676 4 C d 1 + + Vector 750 Occ=0.000000D+00 E= 2.494048D+00 Symmetry=b1u + MO Center= -5.9D-08, 7.2D-10, -6.4D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298500 14 C d 1 137 0.298500 15 C d 1 + 739 -0.298500 70 C d 1 753 -0.298500 71 C d 1 + 105 0.288638 11 N d 1 771 -0.288638 74 N d 1 + 47 -0.251962 7 C d -1 61 0.251962 8 C d -1 + 811 -0.251962 77 C d -1 825 0.251962 78 C d -1 + + Vector 751 Occ=0.000000D+00 E= 2.495958D+00 Symmetry=b2g + MO Center= 5.7D-08, 3.3D-10, 1.7D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303586 14 C d 1 137 0.303586 15 C d 1 + 739 0.303586 70 C d 1 753 0.303586 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257871 7 C d -1 61 0.257871 8 C d -1 + 811 0.257871 77 C d -1 825 -0.257871 78 C d -1 + + Vector 752 Occ=0.000000D+00 E= 2.498158D+00 Symmetry=b2u + MO Center= -9.7D-10, 7.8D-09, -2.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.161678 9 C s 84 -4.161678 10 C s + 278 -4.180111 29 C s 292 4.180111 30 C s + 570 -4.180111 55 C s 584 4.180111 56 C s + 778 4.161678 75 C s 792 -4.161678 76 C s + 424 2.861766 42 C s 438 -2.861766 43 C s + + Vector 753 Occ=0.000000D+00 E= 2.501764D+00 Symmetry=b3g + MO Center= -5.9D-11, -1.1D-10, -1.2D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362628 28 N d -1 603 0.362628 57 N d -1 + 239 0.242684 24 C d 1 253 -0.242684 25 C d 1 + 623 -0.242684 60 C d 1 637 0.242684 61 C d 1 + 313 0.222883 31 C d 1 327 -0.222883 32 C d 1 + 549 -0.222883 53 C d 1 563 0.222883 54 C d 1 + + Vector 754 Occ=0.000000D+00 E= 2.503381D+00 Symmetry=b1g + MO Center= -3.9D-11, -1.8D-10, 3.7D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.022300 29 C s 292 4.022300 30 C s + 570 4.022300 55 C s 584 -4.022300 56 C s + 70 3.969507 9 C s 84 -3.969507 10 C s + 778 -3.969507 75 C s 792 3.969507 76 C s + 204 2.833714 22 C s 218 -2.833714 23 C s + + Vector 755 Occ=0.000000D+00 E= 2.527809D+00 Symmetry=ag + MO Center= 1.8D-10, 1.2D-11, -1.3D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.940507 16 C s 158 -0.940507 17 C s + 704 -0.940507 68 C s 718 -0.940507 69 C s + 10 0.884135 3 C s 24 0.884135 4 C s + 838 0.884135 81 C s 852 0.884135 82 C s + 44 -0.878496 7 C py 58 0.878496 8 C py + + Vector 756 Occ=0.000000D+00 E= 2.529030D+00 Symmetry=b3u + MO Center= 4.9D-09, -4.4D-10, -1.4D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.042815 16 C s 158 -1.042815 17 C s + 704 1.042815 68 C s 718 1.042815 69 C s + 10 0.971160 3 C s 24 0.971160 4 C s + 838 -0.971160 81 C s 852 -0.971160 82 C s + 44 -0.905845 7 C py 58 0.905845 8 C py + + Vector 757 Occ=0.000000D+00 E= 2.542571D+00 Symmetry=b1u + MO Center= 1.2D-08, -2.7D-10, 1.7D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284399 24 C d 1 253 0.284399 25 C d 1 + 623 -0.284399 60 C d 1 637 -0.284399 61 C d 1 + 345 -0.274176 35 C d 1 359 -0.274176 36 C d 1 + 517 0.274176 49 C d 1 531 0.274176 50 C d 1 + 371 -0.173482 37 N d -1 385 0.173482 38 N d -1 + + Vector 758 Occ=0.000000D+00 E= 2.546784D+00 Symmetry=ag + MO Center= 8.5D-09, -1.8D-09, -1.8D-11, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.727748 29 C s 292 1.727748 30 C s + 570 1.727748 55 C s 584 1.727748 56 C s + 424 -1.479455 42 C s 438 -1.479455 43 C s + 308 1.419633 31 C py 322 -1.419633 32 C py + 544 1.419633 53 C py 558 -1.419633 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.551145D+00 Symmetry=b2g + MO Center= -1.2D-08, -1.1D-10, 1.8D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 -0.284092 35 C d 1 359 -0.284092 36 C d 1 + 517 -0.284092 49 C d 1 531 -0.284092 50 C d 1 + 239 0.270672 24 C d 1 253 0.270672 25 C d 1 + 623 0.270672 60 C d 1 637 0.270672 61 C d 1 + 371 -0.196637 37 N d -1 385 0.196637 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.563615D+00 Symmetry=b1g + MO Center= 1.2D-07, -8.2D-09, -7.3D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.462593 3 C s 24 -1.462593 4 C s + 838 -1.462593 81 C s 852 1.462593 82 C s + 395 -1.393065 39 C px 409 1.393065 40 C px + 455 -1.393065 45 C px 469 1.393065 46 C px + 43 1.282382 7 C px 57 -1.282382 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.567435D+00 Symmetry=b2u + MO Center= -1.2D-07, 2.1D-09, 3.6D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.285909 35 C px 353 -2.285909 36 C px + 511 -2.285909 49 C px 525 2.285909 50 C px + 424 -2.151259 42 C s 438 2.151259 43 C s + 307 1.861786 31 C px 321 -1.861786 32 C px + 543 -1.861786 53 C px 557 1.861786 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.567492D+00 Symmetry=au + MO Center= -6.6D-09, -3.9D-09, 7.6D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.221956 7 C d 1 63 -0.221956 8 C d 1 + 813 0.221956 77 C d 1 827 -0.221956 78 C d 1 + 237 -0.198479 24 C d -1 251 -0.198479 25 C d -1 + 621 0.198479 60 C d -1 635 0.198479 61 C d -1 + 121 0.195594 14 C d -1 135 0.195594 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.571219D+00 Symmetry=b3u + MO Center= -9.4D-09, 9.2D-09, -3.5D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -1.975388 29 C s 292 -1.975388 30 C s + 570 1.975388 55 C s 584 1.975388 56 C s + 264 1.894180 28 N s 598 -1.894180 57 N s + 308 -1.765499 31 C py 322 1.765499 32 C py + 544 1.765499 53 C py 558 -1.765499 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577918D+00 Symmetry=b3g + MO Center= 5.9D-09, -5.2D-10, 9.8D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.254531 7 C d 1 63 -0.254531 8 C d 1 + 813 -0.254531 77 C d 1 827 0.254531 78 C d 1 + 17 0.199843 3 C d 1 31 -0.199843 4 C d 1 + 845 -0.199843 81 C d 1 859 0.199843 82 C d 1 + 103 -0.190308 11 N d -1 769 -0.190308 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.582649D+00 Symmetry=b1g + MO Center= 1.7D-10, -9.5D-12, 4.6D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 2.787628 37 N s 380 -2.787628 38 N s + 482 -2.787628 47 N s 496 2.787628 48 N s + 396 2.383595 39 C py 410 2.383595 40 C py + 456 -2.383595 45 C py 470 -2.383595 46 C py + 395 2.344065 39 C px 409 -2.344065 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594687D+00 Symmetry=b2u + MO Center= -3.3D-09, 2.2D-10, -7.3D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.181278 42 C s 438 -2.181278 43 C s + 339 -1.823895 35 C px 353 1.823895 36 C px + 395 -1.820613 39 C px 409 1.820613 40 C px + 455 1.820613 45 C px 469 -1.820613 46 C px + 511 1.823895 49 C px 525 -1.823895 50 C px + + Vector 767 Occ=0.000000D+00 E= 2.608992D+00 Symmetry=b1g + MO Center= -2.4D-11, -2.2D-10, -8.0D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.860769 35 C px 353 -2.860769 36 C px + 511 2.860769 49 C px 525 -2.860769 50 C px + 366 -2.515932 37 N s 380 2.515932 38 N s + 482 2.515932 47 N s 496 -2.515932 48 N s + 307 2.318613 31 C px 321 -2.318613 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612723D+00 Symmetry=b2u + MO Center= -2.4D-09, 1.8D-09, 2.2D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 3.718641 39 C s 408 -3.718641 40 C s + 454 3.718641 45 C s 468 -3.718641 46 C s + 424 -3.547744 42 C s 438 3.547744 43 C s + 366 3.403913 37 N s 380 -3.403913 38 N s + 482 3.403913 47 N s 496 -3.403913 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613821D+00 Symmetry=b1u + MO Center= -1.5D-07, 9.4D-11, 1.2D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.284953 14 C d -1 135 -0.284953 15 C d -1 + 737 0.284953 70 C d -1 751 -0.284953 71 C d -1 + 237 -0.279024 24 C d -1 251 0.279024 25 C d -1 + 621 -0.279024 60 C d -1 635 0.279024 61 C d -1 + 183 -0.232790 20 N d 1 197 -0.232790 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613870D+00 Symmetry=b2g + MO Center= 1.5D-07, 7.9D-11, 6.2D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.285227 14 C d -1 135 -0.285227 15 C d -1 + 737 -0.285227 70 C d -1 751 0.285227 71 C d -1 + 237 -0.278447 24 C d -1 251 0.278447 25 C d -1 + 621 0.278447 60 C d -1 635 -0.278447 61 C d -1 + 183 -0.233564 20 N d 1 197 -0.233564 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.624424D+00 Symmetry=au + MO Center= -1.5D-09, -7.4D-11, 8.4D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.244358 7 C d 1 63 -0.244358 8 C d 1 + 813 0.244358 77 C d 1 827 -0.244358 78 C d 1 + 345 -0.231238 35 C d 1 359 0.231238 36 C d 1 + 517 -0.231238 49 C d 1 531 0.231238 50 C d 1 + 399 -0.216918 39 C d -1 413 -0.216918 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.642544D+00 Symmetry=ag + MO Center= 1.3D-10, 3.9D-10, 1.6D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.590689 9 C s 84 2.590689 10 C s + 778 2.590689 75 C s 792 2.590689 76 C s + 98 -2.259240 11 N s 764 -2.259240 74 N s + 176 -1.523546 20 N s 190 -1.523546 21 N s + 672 -1.523546 64 N s 686 -1.523546 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.643632D+00 Symmetry=b3g + MO Center= 2.0D-09, 2.3D-10, 1.0D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265760 7 C d 1 63 -0.265760 8 C d 1 + 813 -0.265760 77 C d 1 827 0.265760 78 C d 1 + 103 -0.236644 11 N d -1 769 -0.236644 74 N d -1 + 121 -0.196971 14 C d -1 135 -0.196971 15 C d -1 + 737 -0.196971 70 C d -1 751 -0.196971 71 C d -1 + + Vector 774 Occ=0.000000D+00 E= 2.643804D+00 Symmetry=b3u + MO Center= 3.2D-10, -2.0D-09, 3.0D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.403458 9 C s 84 2.403458 10 C s + 778 -2.403458 75 C s 792 -2.403458 76 C s + 98 -2.044509 11 N s 764 2.044509 74 N s + 176 -1.556594 20 N s 190 -1.556594 21 N s + 672 1.556594 64 N s 686 1.556594 65 N s + + Vector 775 Occ=0.000000D+00 E= 2.647532D+00 Symmetry=au + MO Center= 7.1D-10, 3.3D-10, 6.3D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395048 42 C d 1 445 -0.395048 43 C d 1 + 401 0.328507 39 C d 1 415 -0.328507 40 C d 1 + 461 0.328507 45 C d 1 475 -0.328507 46 C d 1 + 373 0.220910 37 N d 1 387 -0.220910 38 N d 1 + 489 0.220910 47 N d 1 503 -0.220910 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.663288D+00 Symmetry=au + MO Center= 2.7D-09, -1.5D-09, 1.5D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247677 20 N d 1 197 -0.247677 21 N d 1 + 679 0.247677 64 N d 1 693 -0.247677 65 N d 1 + 121 -0.201946 14 C d -1 135 -0.201946 15 C d -1 + 737 0.201946 70 C d -1 751 0.201946 71 C d -1 + 237 0.195231 24 C d -1 251 0.195231 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674677D+00 Symmetry=b1g + MO Center= 2.3D-09, 5.7D-11, -3.5D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.455398 3 C s 24 -2.455398 4 C s + 838 -2.455398 81 C s 852 2.455398 82 C s + 70 -2.225320 9 C s 84 2.225320 10 C s + 778 2.225320 75 C s 792 -2.225320 76 C s + 176 1.906800 20 N s 190 -1.906800 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674892D+00 Symmetry=b2u + MO Center= 3.9D-11, -4.6D-10, -3.8D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508405 3 C s 24 -2.508405 4 C s + 838 2.508405 81 C s 852 -2.508405 82 C s + 70 -2.308076 9 C s 84 2.308076 10 C s + 778 -2.308076 75 C s 792 2.308076 76 C s + 424 -1.811608 42 C s 438 1.811608 43 C s + + Vector 779 Occ=0.000000D+00 E= 2.683378D+00 Symmetry=b3u + MO Center= 1.6D-10, 1.2D-10, 3.3D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -2.359296 22 C s 218 -2.359296 23 C s + 644 2.359296 62 C s 658 2.359296 63 C s + 144 2.203481 16 C s 158 2.203481 17 C s + 704 -2.203481 68 C s 718 -2.203481 69 C s + 264 -2.095468 28 N s 598 2.095468 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685677D+00 Symmetry=b3g + MO Center= -2.3D-09, -9.2D-10, 8.6D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.266813 24 C d 1 253 -0.266813 25 C d 1 + 623 -0.266813 60 C d 1 637 0.266813 61 C d 1 + 401 -0.237834 39 C d 1 415 0.237834 40 C d 1 + 461 0.237834 45 C d 1 475 -0.237834 46 C d 1 + 283 -0.204040 29 C d -1 297 -0.204040 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.687011D+00 Symmetry=ag + MO Center= 3.7D-11, -2.2D-09, -1.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.517026 28 N s 598 2.517026 57 N s + 204 2.372340 22 C s 218 2.372340 23 C s + 644 2.372340 62 C s 658 2.372340 63 C s + 144 -2.211039 16 C s 158 -2.211039 17 C s + 704 -2.211039 68 C s 718 -2.211039 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.687882D+00 Symmetry=b2u + MO Center= 4.4D-10, -6.7D-10, -8.5D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.349199 42 C s 438 -4.349199 43 C s + 340 -3.479486 35 C py 354 -3.479486 36 C py + 366 -3.470905 37 N s 380 3.470905 38 N s + 482 -3.470905 47 N s 496 3.470905 48 N s + 512 -3.479486 49 C py 526 -3.479486 50 C py + + Vector 783 Occ=0.000000D+00 E= 2.688044D+00 Symmetry=b1g + MO Center= 8.8D-10, 6.0D-11, -9.2D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.295600 29 C s 292 -3.295600 30 C s + 570 -3.295600 55 C s 584 3.295600 56 C s + 340 -2.541207 35 C py 354 -2.541207 36 C py + 512 2.541207 49 C py 526 2.541207 50 C py + 144 2.282498 16 C s 158 -2.282498 17 C s + + Vector 784 Occ=0.000000D+00 E= 2.702959D+00 Symmetry=b3g + MO Center= 9.9D-10, -8.7D-11, 2.1D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318171 35 C d 1 359 -0.318171 36 C d 1 + 517 -0.318171 49 C d 1 531 0.318171 50 C d 1 + 269 0.316126 28 N d -1 603 0.316126 57 N d -1 + 313 0.294630 31 C d 1 327 -0.294630 32 C d 1 + 549 -0.294630 53 C d 1 563 0.294630 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.716666D+00 Symmetry=au + MO Center= -9.7D-09, -1.5D-09, 1.3D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.254599 11 N d -1 769 -0.254599 74 N d -1 + 269 -0.227321 28 N d -1 603 0.227321 57 N d -1 + 431 0.218056 42 C d 1 445 -0.218056 43 C d 1 + 47 0.206879 7 C d -1 61 0.206879 8 C d -1 + 811 -0.206879 77 C d -1 825 -0.206879 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.732532D+00 Symmetry=b2u + MO Center= -5.3D-10, 1.4D-10, -8.3D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.136136 29 C s 292 -3.136136 30 C s + 570 3.136136 55 C s 584 -3.136136 56 C s + 394 2.097108 39 C s 408 -2.097108 40 C s + 454 2.097108 45 C s 468 -2.097108 46 C s + 233 -2.021163 24 C px 247 2.021163 25 C px + + Vector 787 Occ=0.000000D+00 E= 2.732913D+00 Symmetry=b3g + MO Center= -4.5D-09, -3.5D-09, -1.5D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.307666 11 N d -1 769 0.307666 74 N d -1 + 123 0.293138 14 C d 1 137 -0.293138 15 C d 1 + 739 -0.293138 70 C d 1 753 0.293138 71 C d 1 + 47 0.256892 7 C d -1 61 0.256892 8 C d -1 + 811 0.256892 77 C d -1 825 0.256892 78 C d -1 + + Vector 788 Occ=0.000000D+00 E= 2.738833D+00 Symmetry=au + MO Center= 1.2D-08, 3.9D-11, -2.7D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.235873 14 C d 1 137 -0.235873 15 C d 1 + 739 0.235873 70 C d 1 753 -0.235873 71 C d 1 + 103 0.233535 11 N d -1 769 -0.233535 74 N d -1 + 269 0.226820 28 N d -1 603 -0.226820 57 N d -1 + 239 -0.212183 24 C d 1 253 0.212183 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.738996D+00 Symmetry=ag + MO Center= -7.6D-11, -4.1D-11, -5.6D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.773166 29 C s 292 1.773166 30 C s + 570 1.773166 55 C s 584 1.773166 56 C s + 306 -1.602317 31 C s 320 -1.602317 32 C s + 542 -1.602317 53 C s 556 -1.602317 54 C s + 366 1.301559 37 N s 380 1.301559 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745881D+00 Symmetry=b1u + MO Center= 1.9D-12, 2.9D-09, -1.4D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.324212 7 C d -1 61 -0.324212 8 C d -1 + 811 0.324212 77 C d -1 825 -0.324212 78 C d -1 + 105 -0.288463 11 N d 1 771 0.288463 74 N d 1 + 123 0.247804 14 C d 1 137 0.247804 15 C d 1 + 739 -0.247804 70 C d 1 753 -0.247804 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.746040D+00 Symmetry=b2g + MO Center= -5.2D-11, 1.7D-09, -2.9D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.327202 7 C d -1 61 -0.327202 8 C d -1 + 811 -0.327202 77 C d -1 825 0.327202 78 C d -1 + 105 -0.291073 11 N d 1 771 -0.291073 74 N d 1 + 123 0.250835 14 C d 1 137 0.250835 15 C d 1 + 739 0.250835 70 C d 1 753 0.250835 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.759091D+00 Symmetry=b1u + MO Center= 3.1D-07, 1.3D-09, -1.3D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.321868 31 C d -1 325 -0.321868 32 C d -1 + 547 0.321868 53 C d -1 561 -0.321868 54 C d -1 + 239 -0.265623 24 C d 1 253 -0.265623 25 C d 1 + 623 0.265623 60 C d 1 637 0.265623 61 C d 1 + 271 0.263042 28 N d 1 605 -0.263042 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.759401D+00 Symmetry=b2g + MO Center= -3.1D-07, 2.0D-11, -4.4D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.324917 31 C d -1 325 -0.324917 32 C d -1 + 547 -0.324917 53 C d -1 561 0.324917 54 C d -1 + 239 -0.266551 24 C d 1 253 -0.266551 25 C d 1 + 271 0.265424 28 N d 1 605 0.265424 57 N d 1 + 623 -0.266551 60 C d 1 637 -0.266551 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.768828D+00 Symmetry=ag + MO Center= -1.3D-10, 3.7D-10, 1.4D-12, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.588864 42 C s 438 2.588864 43 C s + 366 -2.331144 37 N s 380 -2.331144 38 N s + 482 -2.331144 47 N s 496 -2.331144 48 N s + 264 -2.242132 28 N s 598 -2.242132 57 N s + 338 1.583532 35 C s 352 1.583532 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769675D+00 Symmetry=b3u + MO Center= 1.8D-10, -1.6D-10, 2.9D-11, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 3.078773 37 N s 380 3.078773 38 N s + 482 -3.078773 47 N s 496 -3.078773 48 N s + 264 2.145055 28 N s 598 -2.145055 57 N s + 394 -1.672516 39 C s 408 -1.672516 40 C s + 454 1.672516 45 C s 468 1.672516 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.785025D+00 Symmetry=b1g + MO Center= 5.7D-10, -8.0D-11, -4.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.450544 39 C py 410 4.450544 40 C py + 456 -4.450544 45 C py 470 -4.450544 46 C py + 366 3.358138 37 N s 380 -3.358138 38 N s + 482 -3.358138 47 N s 496 3.358138 48 N s + 339 -3.049458 35 C px 353 3.049458 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.829052D+00 Symmetry=ag + MO Center= -2.6D-07, -4.6D-09, -2.9D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.200870 11 N s 764 3.200870 74 N s + 176 -2.733791 20 N s 190 -2.733791 21 N s + 672 -2.733791 64 N s 686 -2.733791 65 N s + 264 2.132209 28 N s 598 2.132209 57 N s + 424 1.328436 42 C s 438 1.328436 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.831215D+00 Symmetry=b3u + MO Center= 2.5D-07, 7.0D-11, 2.3D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.147839 11 N s 764 -3.147839 74 N s + 176 -2.794106 20 N s 190 -2.794106 21 N s + 672 2.794106 64 N s 686 2.794106 65 N s + 264 1.674154 28 N s 598 -1.674154 57 N s + 366 -1.494734 37 N s 380 -1.494734 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.831518D+00 Symmetry=b3g + MO Center= 1.0D-09, 1.5D-10, 1.7D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.378734 37 N d 1 387 -0.378734 38 N d 1 + 489 -0.378734 47 N d 1 503 0.378734 48 N d 1 + 343 0.346268 35 C d -1 357 0.346268 36 C d -1 + 515 0.346268 49 C d -1 529 0.346268 50 C d -1 + 345 0.266093 35 C d 1 359 -0.266093 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.835478D+00 Symmetry=b1g + MO Center= -8.0D-10, -7.5D-11, 1.1D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.666411 35 C s 352 -3.666411 36 C s + 510 -3.666411 49 C s 524 3.666411 50 C s + 340 2.678720 35 C py 354 2.678720 36 C py + 512 -2.678720 49 C py 526 -2.678720 50 C py + 278 -1.603708 29 C s 292 1.603708 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847923D+00 Symmetry=b3u + MO Center= -2.6D-07, -1.3D-09, 6.3D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.754784 16 C s 158 2.754784 17 C s + 704 -2.754784 68 C s 718 -2.754784 69 C s + 204 -2.550451 22 C s 218 -2.550451 23 C s + 644 2.550451 62 C s 658 2.550451 63 C s + 264 2.018380 28 N s 598 -2.018380 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850359D+00 Symmetry=ag + MO Center= 2.6D-07, -7.6D-11, -6.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.826922 16 C s 158 2.826922 17 C s + 704 2.826922 68 C s 718 2.826922 69 C s + 204 -2.784427 22 C s 218 -2.784427 23 C s + 644 -2.784427 62 C s 658 -2.784427 63 C s + 98 -2.097012 11 N s 764 -2.097012 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.857970D+00 Symmetry=au + MO Center= -1.3D-09, 1.4D-10, 6.9D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 -0.341914 39 C d -1 413 -0.341914 40 C d -1 + 459 0.341914 45 C d -1 473 0.341914 46 C d -1 + 373 0.328870 37 N d 1 387 -0.328870 38 N d 1 + 489 0.328870 47 N d 1 503 -0.328870 48 N d 1 + 343 0.291608 35 C d -1 357 0.291608 36 C d -1 + + Vector 804 Occ=0.000000D+00 E= 2.858310D+00 Symmetry=b3u + MO Center= 6.3D-09, 1.3D-10, -5.3D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.537783 31 C s 320 1.537783 32 C s + 542 -1.537783 53 C s 556 -1.537783 54 C s + 204 1.476278 22 C s 218 1.476278 23 C s + 644 -1.476278 62 C s 658 -1.476278 63 C s + 98 1.343121 11 N s 764 -1.343121 74 N s + + Vector 805 Occ=0.000000D+00 E= 2.866054D+00 Symmetry=b2u + MO Center= -2.3D-11, 4.5D-09, -2.8D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.950914 3 C s 24 -3.950914 4 C s + 838 3.950914 81 C s 852 -3.950914 82 C s + 338 2.475002 35 C s 352 -2.475002 36 C s + 510 2.475002 49 C s 524 -2.475002 50 C s + 116 2.091637 14 C s 130 -2.091637 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868765D+00 Symmetry=b1g + MO Center= 5.6D-09, -7.3D-10, 2.3D-14, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.959319 3 C s 24 -3.959319 4 C s + 838 -3.959319 81 C s 852 3.959319 82 C s + 338 2.188994 35 C s 352 -2.188994 36 C s + 510 -2.188994 49 C s 524 2.188994 50 C s + 116 2.079375 14 C s 130 -2.079375 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.882583D+00 Symmetry=ag + MO Center= -8.1D-08, 2.1D-08, 5.0D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.605482 22 C s 218 1.605483 23 C s + 644 1.605482 62 C s 658 1.605482 63 C s + 144 -1.152053 16 C s 158 -1.152053 17 C s + 704 -1.152053 68 C s 718 -1.152053 69 C s + 232 -1.006605 24 C s 246 -1.006605 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.886158D+00 Symmetry=b3u + MO Center= 9.3D-08, 7.3D-09, -1.7D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.891719 22 C s 218 -1.891719 23 C s + 644 1.891719 62 C s 658 1.891719 63 C s + 144 1.774668 16 C s 158 1.774668 17 C s + 704 -1.774668 68 C s 718 -1.774668 69 C s + 145 0.771477 16 C px 159 0.771477 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.886796D+00 Symmetry=b2u + MO Center= -1.2D-08, -2.2D-08, 1.2D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.660800 16 C s 158 -2.660800 17 C s + 704 2.660800 68 C s 718 -2.660800 69 C s + 204 -2.538767 22 C s 218 2.538767 23 C s + 644 -2.538767 62 C s 658 2.538767 63 C s + 338 -2.066624 35 C s 352 2.066624 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.894331D+00 Symmetry=ag + MO Center= -4.8D-08, -3.1D-10, 2.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.984012 16 C s 158 1.984012 17 C s + 704 1.984012 68 C s 718 1.984012 69 C s + 204 -1.559380 22 C s 218 -1.559380 23 C s + 644 -1.559380 62 C s 658 -1.559380 63 C s + 278 1.502614 29 C s 292 1.502614 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.895845D+00 Symmetry=b1g + MO Center= -2.3D-09, -5.8D-09, 5.4D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.451392 16 C s 158 -2.451392 17 C s + 704 -2.451392 68 C s 718 2.451392 69 C s + 204 -2.225689 22 C s 218 2.225689 23 C s + 644 2.225689 62 C s 658 -2.225689 63 C s + 278 2.034975 29 C s 292 -2.034975 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907918D+00 Symmetry=b3u + MO Center= 4.1D-08, 2.3D-09, 2.1D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.135632 29 C s 292 2.135632 30 C s + 570 -2.135632 55 C s 584 -2.135632 56 C s + 306 -1.804314 31 C s 320 -1.804314 32 C s + 542 1.804314 53 C s 556 1.804314 54 C s + 144 1.453156 16 C s 158 1.453156 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.917857D+00 Symmetry=b1g + MO Center= 5.0D-08, -7.5D-10, 4.0D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.867592 39 C s 408 -2.867592 40 C s + 454 -2.867592 45 C s 468 2.867592 46 C s + 396 2.329562 39 C py 410 2.329562 40 C py + 456 -2.329562 45 C py 470 -2.329562 46 C py + 10 -1.999171 3 C s 24 1.999171 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.926643D+00 Symmetry=ag + MO Center= -1.2D-09, 3.5D-11, -1.4D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 6.298133 42 C s 438 6.298133 43 C s + 394 -3.872545 39 C s 408 -3.872545 40 C s + 454 -3.872545 45 C s 468 -3.872545 46 C s + 426 2.462828 42 C py 440 -2.462828 43 C py + 395 -1.736979 39 C px 409 -1.736979 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.928812D+00 Symmetry=b2u + MO Center= -4.0D-08, 8.0D-10, -1.6D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.142586 3 C s 24 -3.142586 4 C s + 838 3.142586 81 C s 852 -3.142586 82 C s + 42 -2.481795 7 C s 56 2.481795 8 C s + 806 -2.481795 77 C s 820 2.481795 78 C s + 232 -1.847420 24 C s 246 1.847420 25 C s + + Vector 816 Occ=0.000000D+00 E= 2.941760D+00 Symmetry=b2u + MO Center= 4.8D-09, 2.8D-10, 2.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -2.761398 42 C s 438 2.761398 43 C s + 306 2.741194 31 C s 320 -2.741194 32 C s + 542 2.741194 53 C s 556 -2.741194 54 C s + 338 -2.452977 35 C s 352 2.452977 36 C s + 510 -2.452977 49 C s 524 2.452977 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.944281D+00 Symmetry=b1g + MO Center= 4.9D-11, 1.2D-09, -1.1D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.995250 3 C s 24 -2.995250 4 C s + 838 -2.995250 81 C s 852 2.995250 82 C s + 42 -2.844633 7 C s 56 2.844633 8 C s + 806 2.844633 77 C s 820 -2.844633 78 C s + 232 -2.072938 24 C s 246 2.072938 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.946596D+00 Symmetry=b3u + MO Center= 9.3D-10, -2.5D-09, -2.5D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.060053 9 C s 84 3.060053 10 C s + 778 -3.060053 75 C s 792 -3.060053 76 C s + 42 -2.611002 7 C s 56 -2.611002 8 C s + 806 2.611002 77 C s 820 2.611002 78 C s + 116 -2.473889 14 C s 130 -2.473889 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.946795D+00 Symmetry=ag + MO Center= 1.1D-09, 1.5D-10, 1.2D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.077266 9 C s 84 3.077266 10 C s + 778 3.077266 75 C s 792 3.077266 76 C s + 42 -2.688478 7 C s 56 -2.688478 8 C s + 806 -2.688478 77 C s 820 -2.688478 78 C s + 116 -2.370881 14 C s 130 -2.370881 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.947254D+00 Symmetry=b1g + MO Center= 2.0D-11, -2.3D-10, 6.8D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.351861 35 C s 352 -1.351861 36 C s + 510 -1.351861 49 C s 524 1.351861 50 C s + 306 -1.297467 31 C s 320 1.297467 32 C s + 542 1.297467 53 C s 556 -1.297467 54 C s + 100 -1.240605 11 N py 766 1.240605 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.951510D+00 Symmetry=b2u + MO Center= -2.3D-09, -6.7D-10, 2.9D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.414959 42 C s 438 -3.414959 43 C s + 338 2.801640 35 C s 352 -2.801640 36 C s + 510 2.801640 49 C s 524 -2.801640 50 C s + 394 -2.194460 39 C s 408 2.194460 40 C s + 454 -2.194460 45 C s 468 2.194460 46 C s + + Vector 822 Occ=0.000000D+00 E= 2.976944D+00 Symmetry=b2u + MO Center= -4.6D-09, 1.5D-09, 3.4D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.651616 35 C s 352 -3.651616 36 C s + 510 3.651616 49 C s 524 -3.651616 50 C s + 340 3.620904 35 C py 354 3.620904 36 C py + 512 3.620904 49 C py 526 3.620904 50 C py + 394 -3.575031 39 C s 408 3.575031 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978780D+00 Symmetry=b1g + MO Center= -9.2D-11, 1.3D-09, 3.3D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.097177 29 C s 292 2.097177 30 C s + 570 2.097177 55 C s 584 -2.097177 56 C s + 232 2.020308 24 C s 246 -2.020308 25 C s + 616 -2.020308 60 C s 630 2.020308 61 C s + 70 1.778020 9 C s 84 -1.778020 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.984773D+00 Symmetry=b3u + MO Center= 1.5D-10, -7.3D-10, -1.0D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.135173 11 N s 306 -2.143977 31 C s + 320 -2.143977 32 C s 542 2.143977 53 C s + 556 2.143977 54 C s 764 -2.135173 74 N s + 176 1.705927 20 N s 190 1.705927 21 N s + 672 -1.705927 64 N s 686 -1.705927 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.985855D+00 Symmetry=ag + MO Center= 2.2D-12, -1.2D-10, 6.6D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.195263 11 N s 764 2.195263 74 N s + 204 -1.584652 22 C s 218 -1.584652 23 C s + 644 -1.584652 62 C s 658 -1.584652 63 C s + 176 1.469443 20 N s 190 1.469443 21 N s + 672 1.469443 64 N s 686 1.469443 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.987587D+00 Symmetry=b3u + MO Center= 8.8D-08, 2.7D-09, -7.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.466799 28 N s 598 -2.466799 57 N s + 232 -2.231967 24 C s 246 -2.231967 25 C s + 616 2.231967 60 C s 630 2.231967 61 C s + 278 2.217345 29 C s 292 2.217345 30 C s + 570 -2.217346 55 C s 584 -2.217346 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987920D+00 Symmetry=b2u + MO Center= -8.0D-10, -2.9D-10, -2.9D-15, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.870434 35 C s 352 2.870434 36 C s + 510 -2.870434 49 C s 524 2.870434 50 C s + 232 -2.791952 24 C s 246 2.791952 25 C s + 616 -2.791952 60 C s 630 2.791952 61 C s + 116 2.731916 14 C s 130 -2.731916 15 C s + + Vector 828 Occ=0.000000D+00 E= 2.995279D+00 Symmetry=ag + MO Center= -8.9D-08, 6.9D-13, -2.2D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.964625 28 N s 598 2.964625 57 N s + 278 2.767189 29 C s 292 2.767189 30 C s + 570 2.767189 55 C s 584 2.767189 56 C s + 306 -2.608448 31 C s 320 -2.608448 32 C s + 542 -2.608448 53 C s 556 -2.608448 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.999412D+00 Symmetry=b1g + MO Center= 8.6D-12, -8.2D-11, 7.3D-14, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 4.816304 35 C s 352 -4.816304 36 C s + 510 -4.816304 49 C s 524 4.816304 50 C s + 306 -2.543578 31 C s 320 2.543578 32 C s + 542 2.543578 53 C s 556 -2.543578 54 C s + 339 -2.384247 35 C px 353 2.384247 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.020119D+00 Symmetry=b1g + MO Center= 3.6D-12, -7.9D-10, 7.3D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.166899 3 C s 24 -3.166899 4 C s + 838 -3.166899 81 C s 852 3.166899 82 C s + 42 -1.933092 7 C s 56 1.933092 8 C s + 806 1.933092 77 C s 820 -1.933092 78 C s + 176 1.825978 20 N s 190 -1.825978 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.022571D+00 Symmetry=b2u + MO Center= 3.7D-10, -6.5D-10, 1.4D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.858302 3 C s 24 -2.858302 4 C s + 838 2.858302 81 C s 852 -2.858302 82 C s + 394 -1.965950 39 C s 408 1.965950 40 C s + 454 -1.965950 45 C s 468 1.965950 46 C s + 424 1.847880 42 C s 438 -1.847880 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.045125D+00 Symmetry=b3u + MO Center= 5.2D-09, 1.0D-09, 2.5D-11, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.572843 24 C s 246 1.572843 25 C s + 616 -1.572843 60 C s 630 -1.572843 61 C s + 264 -1.477275 28 N s 598 1.477275 57 N s + 144 1.204728 16 C s 158 1.204728 17 C s + 704 -1.204728 68 C s 718 -1.204728 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.085584D+00 Symmetry=ag + MO Center= -1.0D-08, 3.0D-09, -1.3D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.868002 16 C s 158 -1.868002 17 C s + 704 -1.868002 68 C s 718 -1.868002 69 C s + 204 1.788909 22 C s 218 1.788909 23 C s + 644 1.788909 62 C s 658 1.788909 63 C s + 116 1.738714 14 C s 130 1.738714 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.092615D+00 Symmetry=ag + MO Center= 1.6D-09, 1.7D-12, 4.6D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.628370 42 C s 438 1.628370 43 C s + 306 -1.235001 31 C s 320 -1.235001 32 C s + 542 -1.235001 53 C s 556 -1.235001 54 C s + 339 -1.031689 35 C px 353 -1.031689 36 C px + 511 1.031689 49 C px 525 1.031689 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.100485D+00 Symmetry=b3u + MO Center= -2.8D-10, 2.4D-09, -5.3D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.494446 22 C s 218 1.494446 23 C s + 644 -1.494446 62 C s 658 -1.494446 63 C s + 144 -1.479286 16 C s 158 -1.479286 17 C s + 704 1.479286 68 C s 718 1.479286 69 C s + 116 1.398752 14 C s 130 1.398752 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.118393D+00 Symmetry=b2u + MO Center= 3.3D-10, -2.1D-09, -5.2D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.399064 42 C s 438 -3.399064 43 C s + 394 -2.386151 39 C s 408 2.386151 40 C s + 454 -2.386151 45 C s 468 2.386151 46 C s + 338 -1.953879 35 C s 352 1.953879 36 C s + 510 -1.953879 49 C s 524 1.953879 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125881D+00 Symmetry=b1g + MO Center= 2.2D-11, -2.1D-09, -1.7D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.532190 35 C s 352 -2.532190 36 C s + 510 -2.532190 49 C s 524 2.532190 50 C s + 306 -1.694611 31 C s 320 1.694611 32 C s + 396 -1.694591 39 C py 410 -1.694591 40 C py + 456 1.694591 45 C py 470 1.694591 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.137389D+00 Symmetry=ag + MO Center= 3.4D-09, 6.5D-11, -3.8D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.369646 29 C s 292 1.369646 30 C s + 570 1.369646 55 C s 584 1.369646 56 C s + 338 1.198744 35 C s 352 1.198744 36 C s + 510 1.198744 49 C s 524 1.198744 50 C s + 306 -1.176968 31 C s 320 -1.176968 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.144118D+00 Symmetry=b2u + MO Center= 2.5D-11, -9.9D-10, -8.3D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.963489 42 C s 438 -2.963489 43 C s + 70 -2.031864 9 C s 84 2.031864 10 C s + 778 -2.031864 75 C s 792 2.031864 76 C s + 394 -2.000588 39 C s 408 2.000588 40 C s + 454 -2.000588 45 C s 468 2.000588 46 C s + + Vector 840 Occ=0.000000D+00 E= 3.144249D+00 Symmetry=b3u + MO Center= 1.3D-10, 8.9D-10, 4.5D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.486645 29 C s 292 1.486645 30 C s + 570 -1.486645 55 C s 584 -1.486645 56 C s + 306 -1.254517 31 C s 320 -1.254517 32 C s + 542 1.254517 53 C s 556 1.254517 54 C s + 338 1.052169 35 C s 352 1.052169 36 C s + + Vector 841 Occ=0.000000D+00 E= 3.147249D+00 Symmetry=b1g + MO Center= -5.3D-12, -2.9D-09, 6.5D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.857031 9 C s 84 -1.857031 10 C s + 778 -1.857031 75 C s 792 1.857031 76 C s + 42 -1.228857 7 C s 56 1.228857 8 C s + 806 1.228857 77 C s 820 -1.228857 78 C s + 204 1.218845 22 C s 218 -1.218845 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159384D+00 Symmetry=b2u + MO Center= -4.6D-11, 1.3D-10, -3.1D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.506637 42 C s 438 -5.506637 43 C s + 394 -4.213054 39 C s 408 4.213054 40 C s + 454 -4.213054 45 C s 468 4.213054 46 C s + 338 -2.657101 35 C s 352 2.657101 36 C s + 510 -2.657101 49 C s 524 2.657101 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171855D+00 Symmetry=b1g + MO Center= -1.2D-11, 9.7D-10, 2.0D-13, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.734357 35 C s 352 -3.734357 36 C s + 510 -3.734357 49 C s 524 3.734357 50 C s + 339 -3.091506 35 C px 353 3.091506 36 C px + 511 -3.091506 49 C px 525 3.091506 50 C px + 306 -2.734221 31 C s 320 2.734221 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.186496D+00 Symmetry=b2u + MO Center= 3.4D-10, -5.1D-11, 1.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 5.645090 39 C s 408 -5.645090 40 C s + 454 5.645090 45 C s 468 -5.645090 46 C s + 424 -5.437777 42 C s 438 5.437777 43 C s + 426 -2.890610 42 C py 440 -2.890610 43 C py + 338 2.712155 35 C s 352 -2.712155 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.192326D+00 Symmetry=b1g + MO Center= 1.4D-11, -1.7D-09, -6.8D-14, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.583608 35 C py 354 2.583608 36 C py + 396 -2.582609 39 C py 410 -2.582609 40 C py + 456 2.582609 45 C py 470 2.582609 46 C py + 512 -2.583608 49 C py 526 -2.583608 50 C py + 338 2.547400 35 C s 352 -2.547400 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.215683D+00 Symmetry=ag + MO Center= -1.3D-07, 2.2D-09, 1.4D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.896834 9 C s 84 0.896834 10 C s + 778 0.896834 75 C s 792 0.896834 76 C s + 116 -0.693815 14 C s 130 -0.693815 15 C s + 732 -0.693815 70 C s 746 -0.693815 71 C s + 278 -0.633515 29 C s 292 -0.633515 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.218156D+00 Symmetry=b3u + MO Center= 1.3D-07, 1.2D-09, -1.2D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.879548 9 C s 84 0.879548 10 C s + 778 -0.879548 75 C s 792 -0.879548 76 C s + 116 -0.704704 14 C s 130 -0.704704 15 C s + 732 0.704704 70 C s 746 0.704704 71 C s + 117 0.590748 14 C px 131 0.590748 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.248034D+00 Symmetry=b2u + MO Center= 1.0D-10, -2.2D-09, 1.2D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.155181 31 C s 320 -2.155181 32 C s + 542 2.155181 53 C s 556 -2.155181 54 C s + 424 -1.831467 42 C s 438 1.831467 43 C s + 278 -1.392875 29 C s 292 1.392875 30 C s + 570 -1.392875 55 C s 584 1.392875 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.275641D+00 Symmetry=b1g + MO Center= 8.6D-09, -2.1D-09, -8.1D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.563094 39 C py 410 1.563094 40 C py + 456 -1.563094 45 C py 470 -1.563094 46 C py + 340 -1.281571 35 C py 354 -1.281571 36 C py + 512 1.281571 49 C py 526 1.281571 50 C py + 278 1.253056 29 C s 292 -1.253056 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.290011D+00 Symmetry=ag + MO Center= 1.5D-07, -7.5D-11, -1.8D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -0.931629 31 C s 320 -0.931629 32 C s + 542 -0.931629 53 C s 556 -0.931629 54 C s + 338 0.919543 35 C s 352 0.919543 36 C s + 510 0.919543 49 C s 524 0.919543 50 C s + 232 0.876392 24 C s 246 0.876392 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.294168D+00 Symmetry=b3u + MO Center= -1.5D-07, 4.2D-10, 1.6D-12, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.871540 24 C s 246 0.871540 25 C s + 616 -0.871540 60 C s 630 -0.871540 61 C s + 338 0.836831 35 C s 352 0.836831 36 C s + 510 -0.836831 49 C s 524 -0.836831 50 C s + 306 -0.809842 31 C s 320 -0.809842 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.330632D+00 Symmetry=b2u + MO Center= -4.3D-08, -7.2D-10, 1.3D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.447306 31 C s 320 -1.447306 32 C s + 542 1.447306 53 C s 556 -1.447306 54 C s + 234 1.220481 24 C py 248 1.220481 25 C py + 618 1.220481 60 C py 632 1.220481 61 C py + 424 -1.201290 42 C s 438 1.201290 43 C s + + Vector 853 Occ=0.000000D+00 E= 3.359775D+00 Symmetry=b1g + MO Center= 3.5D-08, -3.3D-10, 8.3D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.563664 29 C s 292 -1.563664 30 C s + 570 -1.563664 55 C s 584 1.563664 56 C s + 340 -1.402463 35 C py 354 -1.402463 36 C py + 512 1.402463 49 C py 526 1.402463 50 C py + 306 -1.301033 31 C s 320 1.301033 32 C s + + Vector 854 Occ=0.000000D+00 E= 3.409839D+00 Symmetry=b2u + MO Center= -2.3D-10, 3.3D-10, 3.4D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.582310 35 C s 352 -1.582310 36 C s + 510 1.582310 49 C s 524 -1.582310 50 C s + 307 -1.380526 31 C px 321 1.380526 32 C px + 543 1.380526 53 C px 557 -1.380526 54 C px + 266 1.031166 28 N py 600 1.031166 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.444209D+00 Symmetry=ag + MO Center= -4.1D-07, 3.2D-09, 7.0D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.126626 29 C s 292 1.126626 30 C s + 570 1.126626 55 C s 584 1.126626 56 C s + 306 -0.848356 31 C s 320 -0.848356 32 C s + 542 -0.848356 53 C s 556 -0.848356 54 C s + 232 -0.830160 24 C s 246 -0.830160 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.444476D+00 Symmetry=b3u + MO Center= 4.4D-07, 2.0D-08, -3.5D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.124911 29 C s 292 1.124911 30 C s + 570 -1.124911 55 C s 584 -1.124911 56 C s + 232 -0.836992 24 C s 246 -0.836992 25 C s + 616 0.836992 60 C s 630 0.836992 61 C s + 306 -0.824314 31 C s 320 -0.824314 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.446783D+00 Symmetry=b1g + MO Center= -1.2D-08, -1.6D-08, -2.6D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.475013 9 C s 84 -1.475013 10 C s + 778 -1.475013 75 C s 792 1.475013 76 C s + 43 -1.300534 7 C px 57 1.300534 8 C px + 807 -1.300534 77 C px 821 1.300534 78 C px + 100 -1.170399 11 N py 766 1.170399 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.459660D+00 Symmetry=ag + MO Center= -1.0D-08, -1.7D-10, 8.2D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.123787 14 C py 132 -1.123787 15 C py + 734 1.123787 70 C py 748 -1.123787 71 C py + 177 1.093807 20 N px 191 1.093807 21 N px + 234 -1.088712 24 C py 248 1.088712 25 C py + 618 -1.088712 60 C py 632 1.088712 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.459778D+00 Symmetry=b3u + MO Center= -1.1D-08, -1.5D-09, 1.6D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.121044 14 C py 132 -1.121044 15 C py + 734 -1.121044 70 C py 748 1.121044 71 C py + 177 1.092098 20 N px 191 1.092098 21 N px + 673 1.092098 64 N px 687 1.092098 65 N px + 234 -1.079282 24 C py 248 1.079282 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472937D+00 Symmetry=b2u + MO Center= 1.3D-08, -2.4D-09, 5.7D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.514722 9 C s 84 -1.514722 10 C s + 778 1.514722 75 C s 792 -1.514722 76 C s + 43 -1.273795 7 C px 57 1.273795 8 C px + 807 1.273795 77 C px 821 -1.273795 78 C px + 100 -1.101241 11 N py 766 -1.101241 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.511284D+00 Symmetry=b1g + MO Center= -1.2D-09, -1.1D-09, 1.2D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.593956 39 C py 410 -1.593956 40 C py + 456 1.593956 45 C py 470 1.593956 46 C py + 307 1.551280 31 C px 321 -1.551280 32 C px + 543 1.551280 53 C px 557 -1.551280 54 C px + 266 -1.253407 28 N py 600 1.253407 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.558496D+00 Symmetry=b2u + MO Center= 9.2D-11, -3.1D-10, 2.8D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.616967 39 C s 408 -1.616967 40 C s + 454 1.616967 45 C s 468 -1.616967 46 C s + 424 -1.585849 42 C s 438 1.585849 43 C s + 339 1.418500 35 C px 353 -1.418500 36 C px + 511 -1.418500 49 C px 525 1.418500 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.623983D+00 Symmetry=b2u + MO Center= 1.7D-09, 6.2D-12, 6.0D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.535158 39 C py 410 1.535158 40 C py + 456 1.535158 45 C py 470 1.535158 46 C py + 307 -1.267714 31 C px 321 1.267714 32 C px + 543 1.267714 53 C px 557 -1.267714 54 C px + 340 -1.249177 35 C py 354 -1.249177 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.652838D+00 Symmetry=b1g + MO Center= -1.7D-09, -4.6D-11, -1.1D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.091922 35 C s 352 1.091922 36 C s + 510 1.091922 49 C s 524 -1.091922 50 C s + 307 1.069805 31 C px 321 -1.069805 32 C px + 543 1.069805 53 C px 557 -1.069805 54 C px + 278 0.994780 29 C s 292 -0.994780 30 C s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -145.313032 -38269.394408 -38269.394408 76393.475784 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -185.712154 -3955.618633 -3955.618633 7725.525112 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -250.849613 -125.424807 -125.424807 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + General Information + ------------------- + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + + Memory Information + ------------------ + Available GA space size is 5705136312 doubles + Available MA space size is 228366972 doubles + Length of a trial vector is 129503 + Estimated peak GA usage is 2624200854 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 1 193 194 b2u -0.255 -0.055 5.436 + 2 1 192 194 b1g -0.262 -0.055 5.634 + 3 1 191 194 b3u -0.265 -0.055 5.719 + 4 1 190 194 ag -0.266 -0.055 5.730 + 5 1 193 195 b1g -0.255 -0.043 5.765 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 5 0 0.22E+00 0.10+100 244.4 + 2 15 0 0.13E+00 0.40E-01 463.1 + 3 25 0 0.88E-01 0.15E-01 466.0 + 4 35 0 0.59E-01 0.82E-02 467.7 + 5 45 0 0.44E-01 0.59E-02 468.4 + 6 55 0 0.25E-01 0.25E-02 460.3 + 7 65 0 0.15E-01 0.64E-03 469.3 + 8 75 0 0.79E-02 0.23E-03 464.3 + 9 84 1 0.20E-02 0.36E-04 169.5 + 10 92 1 0.78E-03 0.32E-05 164.4 + 11 98 3 0.28E-03 0.54E-06 157.9 + 12 101 4 0.12E-03 0.80E-07 145.2 + 13 102 5 0.64E-04 0.71E-08 135.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2419.324292796589 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.072057492 a.u. 1.9608 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.94535 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0429314762 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0429314762 + + Occ. 174 b2g --- Virt. 200 au -0.06248 X + Occ. 175 b3g --- Virt. 204 b1u 0.05771 X + Occ. 176 b1u --- Virt. 201 b3g -0.07025 X + Occ. 177 au --- Virt. 205 b2g 0.06296 X + Occ. 189 b3g --- Virt. 198 b1u 0.08170 X + Occ. 190 b1u --- Virt. 197 b3g -0.42806 X + Occ. 190 b1u --- Virt. 197 b3g -0.12550 Y + Occ. 191 b2g --- Virt. 196 au -0.44879 X + Occ. 191 b2g --- Virt. 196 au -0.12545 Y + Occ. 191 b2g --- Virt. 202 au -0.05058 X + Occ. 192 au --- Virt. 195 b2g -0.52204 X + Occ. 192 au --- Virt. 195 b2g -0.10349 Y + Occ. 193 b3g --- Virt. 194 b1u -0.54551 X + Occ. 193 b3g --- Virt. 194 b1u -0.08068 Y + Occ. 193 b3g --- Virt. 198 b1u 0.23628 X + Occ. 193 b3g --- Virt. 198 b1u 0.06542 Y + ---------------------------------------------------------------------------- + Root 2 singlet b1g 0.072526357 a.u. 1.9735 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 12.26708 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003057 + Magnetic Dipole 0.0000027889 + Total Oscillator Strength 0.0000030946 + + Occ. 174 b2g --- Virt. 201 b3g -0.07245 X + Occ. 175 b3g --- Virt. 205 b2g 0.05814 X + Occ. 176 b1u --- Virt. 200 au -0.05828 X + Occ. 177 au --- Virt. 204 b1u 0.06321 X + Occ. 189 b3g --- Virt. 195 b2g -0.08104 X + Occ. 190 b1u --- Virt. 196 au -0.45243 X + Occ. 190 b1u --- Virt. 196 au -0.12525 Y + Occ. 190 b1u --- Virt. 200 au -0.05238 X + Occ. 190 b1u --- Virt. 202 au -0.05236 X + Occ. 191 b2g --- Virt. 197 b3g -0.43370 X + Occ. 191 b2g --- Virt. 197 b3g -0.12562 Y + Occ. 192 au --- Virt. 194 b1u -0.50013 X + Occ. 192 au --- Virt. 194 b1u -0.08245 Y + Occ. 192 au --- Virt. 198 b1u 0.25436 X + Occ. 192 au --- Virt. 198 b1u 0.06666 Y + Occ. 193 b3g --- Virt. 195 b2g -0.54993 X + Occ. 193 b3g --- Virt. 195 b2g -0.10322 Y + ---------------------------------------------------------------------------- + Root 3 singlet b3u 0.084253295 a.u. 2.2926 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.59328 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0197702799 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0197702799 + + Occ. 177 au --- Virt. 201 b3g -0.06580 X + Occ. 189 b3g --- Virt. 196 au -0.05762 X + Occ. 189 b3g --- Virt. 200 au -0.06378 X + Occ. 190 b1u --- Virt. 195 b2g 0.48757 X + Occ. 190 b1u --- Virt. 195 b2g 0.07424 Y + Occ. 191 b2g --- Virt. 194 b1u 0.47073 X + Occ. 191 b2g --- Virt. 194 b1u 0.05883 Y + Occ. 191 b2g --- Virt. 198 b1u -0.23081 X + Occ. 192 au --- Virt. 197 b3g -0.45865 X + Occ. 192 au --- Virt. 197 b3g -0.09301 Y + Occ. 193 b3g --- Virt. 196 au -0.52295 X + Occ. 193 b3g --- Virt. 196 au -0.09229 Y + ---------------------------------------------------------------------------- + Root 4 singlet ag 0.084920497 a.u. 2.3108 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 1.67940 XY -0.00000 XZ -0.00000 + Transition Moments YY -1.22732 YZ 0.00000 ZZ 0.00743 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000069 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000069 + + Occ. 174 b2g --- Virt. 205 b2g -0.05070 X + Occ. 175 b3g --- Virt. 201 b3g -0.06086 X + Occ. 177 au --- Virt. 200 au -0.06107 X + Occ. 189 b3g --- Virt. 197 b3g -0.08564 X + Occ. 190 b1u --- Virt. 194 b1u 0.48384 X + Occ. 190 b1u --- Virt. 194 b1u 0.05601 Y + Occ. 190 b1u --- Virt. 198 b1u -0.23664 X + Occ. 191 b2g --- Virt. 195 b2g 0.50613 X + Occ. 191 b2g --- Virt. 195 b2g 0.07260 Y + Occ. 192 au --- Virt. 196 au -0.48153 X + Occ. 192 au --- Virt. 196 au -0.09325 Y + Occ. 193 b3g --- Virt. 197 b3g -0.46281 X + Occ. 193 b3g --- Virt. 197 b3g -0.09004 Y + ---------------------------------------------------------------------------- + Root 5 singlet b2u 0.113469641 a.u. 3.0877 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.34907 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1376752424 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1376752424 + + Occ. 177 au --- Virt. 199 b2g 0.07509 X + Occ. 188 b2g --- Virt. 196 au -0.09698 X + Occ. 188 b2g --- Virt. 200 au 0.08335 X + Occ. 189 b3g --- Virt. 194 b1u 0.27419 X + Occ. 189 b3g --- Virt. 198 b1u 0.18138 X + Occ. 190 b1u --- Virt. 197 b3g 0.24216 X + Occ. 191 b2g --- Virt. 196 au 0.25105 X + Occ. 192 au --- Virt. 195 b2g 0.05306 Y + Occ. 192 au --- Virt. 199 b2g -0.22168 X + Occ. 193 b3g --- Virt. 194 b1u -0.63496 X + Occ. 193 b3g --- Virt. 194 b1u 0.05154 Y + Occ. 193 b3g --- Virt. 198 b1u -0.52919 X + + Target root = 1 + Target symmetry = none + Ground state energy = -2419.324292796589 + Excitation energy = 0.072057492475 + Excited state energy = -2419.252235304114 + + stored tddft:energy -2419.2522353041140 + fn_civecs: ./p2ta-vem.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + int_init: cando_txs set to always be F + ./p2ta-vem.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 5234.3s wall: 11606.4s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07205749246656 + + +Iterative solution of linear equations + No. of variables 129503 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 12251.5 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 4.15D-03 12387.6 + 2 2 1.90D-03 12522.7 + 3 3 1.50D-03 12657.9 + 4 4 1.17D-03 12793.4 + 5 5 5.09D-04 12928.8 + 6 6 3.10D-04 13064.6 + 7 7 1.24D-04 13198.9 + 8 8 3.39D-05 13333.9 + 9 9 1.56D-05 13468.8 + 10 10 5.59D-06 13605.1 + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000000 + + 2 2 0 0 -140.257174 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.120426 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.785733 + + + No. of electrons (tr(P*S)): 0.3860000E+03 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #2 + (1) GS equilibrium total free energy = -2419.3233881016 + (2) GS polarization free energy = -0.0459913934 ( -1.2515 eV) + (3) GSRF ES total free energy = -2419.2512223740 + (4) GSRF ES polarization free energy = -0.0452885987 ( -1.2324 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721657276 ( 1.9637 eV) + (6) VEM ES total free energy = -2419.2513029739 + (7) VEM ES polarization free energy = -0.0453162340 ( -1.2331 eV) + (8) fast polarization component of (7) = -0.0232569839 ( -0.6329 eV) + (9) 1/2 * delV * delQdyn term = -0.0000276353 ( -0.0008 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.0720851277 ( 1.9615 eV) + + TDDFT Gradient time cpu: 1803.0s wall: 2627.1s + + NWChem DFT Module + ----------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 165 + au 55 + b1g 151 + b1u 61 + b2g 59 + b2u 157 + b3g 57 + b3u 159 + + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 46.83 + screen = (eps-1)/(eps ) = 0.97864 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 15 ( 30, 0 ) 0 16 ( 50, 0 ) 0 17 ( 50, 0 ) 0 @@ -8442,2332 +21310,8855 @@ Iterative solution of linear equations number of -cosmo- surface points = 3464 molecular surface = 715.772 angstrom**2 molecular volume = 412.758 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 ...... end of -cosmo- initialization ...... - G(SMD-CDS) energy (kcal/mol) = -0.683 - SMD-CDS SASA (angstrom**2) = 768.830 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 84 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 864 + number of shells: 400 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 14.0 434 + C 0.70 49 14.0 434 + N 0.65 49 14.0 434 + Grid pruning is: on + Number of quadrature shells: 4012 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +p2ta_VEMExc_StressTest: Porphyrin in DMSO + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 b1g 2 b2u 3 b3u 4 ag 5 b1g + 6 b2u 7 b3u 8 ag 9 ag 10 b3u + 11 ag 12 b3u 13 ag 14 b3u 15 b2u + 16 b1g 17 b3u 18 ag 19 b2u 20 b1g + 21 b2u 22 b1g 23 b3u 24 ag 25 b2u + 26 b1g 27 b3u 28 ag 29 b3u 30 ag + 31 b2u 32 b1g 33 ag 34 b3u 35 b2u + 36 b1g 37 b2u 38 b1g 39 ag 40 b3u + 41 b2u 42 ag 43 b1g 44 b2u 45 b3u + 46 ag 47 b1g 48 b2u 49 b3u 50 ag + 51 b2u 52 b1g 53 b3u 54 ag 55 ag + 56 b3u 57 b1g 58 b2u 59 ag 60 b3u + 61 ag 62 b3u 63 b2u 64 b1g 65 ag + 66 b3u 67 ag 68 b3u 69 b2u 70 b1g + 71 ag 72 b2u 73 b1g 74 b3u 75 ag + 76 b2u 77 b1g 78 b3u 79 ag 80 b2u + 81 b1g 82 b3u 83 b2u 84 ag 85 b3u + 86 ag 87 b3u 88 b1g 89 b2u 90 ag + 91 b1g 92 b3u 93 ag 94 b3u 95 b2u + 96 b1g 97 ag 98 ag 99 b3u 100 b2u + 101 b1g 102 b2u 103 b3u 104 b1g 105 ag + 106 b3u 107 b2u 108 b1g 109 ag 110 b2u + 111 ag 112 b1g 113 b2u 114 b3u 115 b1g + 116 ag 117 b3u 118 b3u 119 ag 120 b2u + 121 b1g 122 b3u 123 b1u 124 ag 125 b2g + 126 b2u 127 b3u 128 ag 129 b1u 130 b2g + 131 b3g 132 au 133 b3u 134 b1g 135 b2u + 136 b2u 137 b1g 138 b2u 139 ag 140 b3u + 141 b1u 142 ag 143 b1g 144 b3u 145 b2g + 146 b2u 147 b1u 148 b1g 149 ag 150 b3u + 151 b2u 152 ag 153 b3u 154 b2g 155 ag + 156 b1g 157 b3g 158 b2u 159 b3u 160 ag + 161 b1g 162 b2u 163 b1g 164 au 165 b1g + 166 b2u 167 b3g 168 b1g 169 au 170 b2u + 171 b1u 172 ag 173 b3u 174 b2g 175 b3g + 176 b1u 177 au 178 b3u 179 ag 180 b2g + 181 b1u 182 b3g 183 au 184 b3u 185 ag + 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u + 191 b2g 192 au 193 b3g 194 b1u 195 b2g + 196 au 197 b3g 198 b1u 199 b2g 200 au + 201 b3g 202 au 203 b1u + + Time after variat. SCF: 14234.3 + Time prior to 1st pass: 14234.3 + + Grid_pts file = /big_scratch/p2ta-vem.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85597811 + Stack Space remaining (MW): 142.64 142635324 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -2419.3242926338 -9.00D+03 2.26D-11 14257.7 + d= 0,ls=0.0 2 -2419.3242926337 4.55D-11 6.46D-18 14281.2 + + + Total DFT energy = -2419.324292633741 + One electron energy = -16395.938033260580 + Coulomb energy = 7726.613979208114 + Exchange-Corr. energy = -336.434422671164 + Nuclear repulsion energy = 6581.279899957251 + + COSMO energy = 5.154284132639 + + Numeric. integr. density = 386.000131782860 + + Total iterative time = 46.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 45.0 45.0 + au 6.0 6.0 + b1g 36.0 36.0 + b1u 9.0 9.0 + b2g 9.0 9.0 + b2u 38.0 38.0 + b3g 7.0 7.0 + b3u 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.423205D+01 Symmetry=b1g + MO Center= 2.7D-15, 2.4D-16, -3.1D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025880 20 N s 190 0.025880 21 N s + 672 0.025880 64 N s 686 -0.025880 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423205D+01 Symmetry=b2u + MO Center= -2.7D-15, 4.3D-16, 3.2D-33, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025877 20 N s 190 0.025877 21 N s + 672 -0.025877 64 N s 686 0.025877 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423203D+01 Symmetry=b3u + MO Center= -8.9D-16, 3.1D-16, -3.8D-49, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026056 20 N s 190 -0.026056 21 N s + 672 0.026056 64 N s 686 0.026056 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423203D+01 Symmetry=ag + MO Center= -1.3D-15, 1.6D-16, -4.2D-52, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026045 20 N s 190 -0.026045 21 N s + 672 -0.026045 64 N s 686 -0.026045 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421843D+01 Symmetry=b1g + MO Center= 2.9D-16, 2.6D-18, -2.9D-52, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039243 37 N s 380 0.039243 38 N s + 482 0.039243 47 N s 496 -0.039243 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421842D+01 Symmetry=b2u + MO Center= -1.9D-16, 2.4D-16, -6.3D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038541 37 N s 380 0.038541 38 N s + 482 -0.038541 47 N s 496 0.038541 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421834D+01 Symmetry=b3u + MO Center= 1.3D-17, 1.1D-16, 7.5D-35, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025613 37 N s 380 -0.025613 38 N s + 482 0.025613 47 N s 496 0.025613 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421833D+01 Symmetry=ag + MO Center= -1.1D-15, -2.4D-16, 4.6D-36, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419514D+01 Symmetry=ag + MO Center= -3.6D-15, 6.3D-20, -1.1D-51, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039546 28 N s 598 -0.039546 57 N s + 260 0.027327 28 N s 594 0.027327 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419514D+01 Symmetry=b3u + MO Center= -4.0D-15, -2.8D-20, -6.2D-33, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039535 28 N s 598 0.039535 57 N s + 260 0.027327 28 N s 594 -0.027327 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417068D+01 Symmetry=ag + MO Center= -1.8D-15, 1.3D-19, -4.1D-35, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038304 11 N s 764 -0.038304 74 N s + 94 0.027256 11 N s 760 0.027256 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417068D+01 Symmetry=b3u + MO Center= 6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038305 11 N s 764 0.038305 74 N s + 94 0.027256 11 N s 760 -0.027256 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014144D+01 Symmetry=ag + MO Center= 0.0D+00, 5.6D-17, 1.6D-50, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014144D+01 Symmetry=b3u + MO Center= -5.6D-16, -5.6D-17, 3.6D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014132D+01 Symmetry=b2u + MO Center= -1.3D-15, 2.8D-16, 1.8D-49, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497445 35 C s 347 -0.497445 36 C s + 505 0.497445 49 C s 519 -0.497445 50 C s + 338 -0.028053 35 C s 352 0.028053 36 C s + 510 -0.028053 49 C s 524 0.028053 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014132D+01 Symmetry=b1g + MO Center= -1.4D-15, 0.0D+00, 3.1D-49, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497460 35 C s 347 -0.497460 36 C s + 505 -0.497460 49 C s 519 0.497460 50 C s + 338 -0.028347 35 C s 352 0.028347 36 C s + 510 0.028347 49 C s 524 -0.028347 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014069D+01 Symmetry=b3u + MO Center= 2.0D-16, 4.8D-17, 2.0D-47, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497316 39 C s 403 0.497316 40 C s + 449 -0.497316 45 C s 463 -0.497316 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014063D+01 Symmetry=ag + MO Center= 1.7D-12, -5.2D-09, 3.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.014056D+01 Symmetry=b2u + MO Center= -6.2D-16, 5.2D-09, 9.1D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497428 39 C s 403 -0.497428 40 C s + 449 0.497428 45 C s 463 -0.497428 46 C s + 394 -0.036979 39 C s 408 0.036979 40 C s + 454 -0.036979 45 C s 468 0.036979 46 C s + 424 0.029439 42 C s 438 -0.029439 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.014055D+01 Symmetry=b1g + MO Center= 4.1D-16, 1.6D-16, -5.2D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497443 39 C s 403 -0.497443 40 C s + 449 -0.497443 45 C s 463 0.497443 46 C s + 396 -0.028029 39 C py 410 -0.028029 40 C py + 456 0.028029 45 C py 470 0.028029 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=b2u + MO Center= -1.8D-15, -7.0D-14, 1.5D-27, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=b1g + MO Center= -1.8D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=b3u + MO Center= 4.6D-13, 2.3D-16, -8.0D-28, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013897D+01 Symmetry=ag + MO Center= 3.1D-15, -1.0D-16, -2.9D-37, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013281D+01 Symmetry=b2u + MO Center= 8.9D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013281D+01 Symmetry=b1g + MO Center= -3.6D-15, -3.4D-16, -2.1D-29, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=b3u + MO Center= 1.1D-13, 8.5D-17, 6.2D-30, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497290 14 C s 125 0.497290 15 C s + 727 -0.497290 70 C s 741 -0.497290 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013280D+01 Symmetry=ag + MO Center= 0.0D+00, -3.7D-17, -6.8D-38, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497290 14 C s 125 0.497290 15 C s + 727 0.497290 70 C s 741 0.497290 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013122D+01 Symmetry=b3u + MO Center= -1.2D-12, 2.9D-18, 7.7D-28, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013122D+01 Symmetry=ag + MO Center= 4.0D-15, 7.9D-17, 4.4D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497280 31 C s 315 0.497280 32 C s + 537 0.497280 53 C s 551 0.497280 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013121D+01 Symmetry=b2u + MO Center= -2.2D-15, 1.4D-13, 2.7D-28, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013121D+01 Symmetry=b1g + MO Center= 3.1D-15, -1.1D-18, 4.4D-29, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=ag + MO Center= 9.1D-15, 6.1D-17, 3.1D-39, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b3u + MO Center= 1.1D-14, 1.3D-16, 4.3D-30, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b2u + MO Center= 4.4D-15, 1.2D-17, 5.3D-30, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 0.497333 77 C s 815 -0.497333 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011374D+01 Symmetry=b1g + MO Center= 3.3D-15, 2.1D-16, 7.8D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497333 7 C s 51 -0.497333 8 C s + 801 -0.497333 77 C s 815 0.497333 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b2u + MO Center= 6.6D-16, 2.2D-16, -9.3D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b1g + MO Center= 2.0D-15, 1.5D-17, -4.5D-31, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=ag + MO Center= -6.7D-15, -3.4D-16, 8.1D-39, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010084D+01 Symmetry=b3u + MO Center= 5.1D-15, -3.9D-18, 1.9D-29, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.009974D+01 Symmetry=b2u + MO Center= -5.9D-20, 3.3D-14, -1.8D-28, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029055 42 C s 434 -0.029055 43 C s + 424 -0.028739 42 C s 438 0.028739 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.009971D+01 Symmetry=ag + MO Center= 9.0D-20, 2.6D-17, 3.3D-33, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028572 42 C s 434 0.028572 43 C s + 424 -0.027292 42 C s 438 -0.027292 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b1g + MO Center= -4.0D-15, -7.8D-16, -2.0D-29, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b2u + MO Center= 2.2D-15, 1.7D-15, -2.7D-28, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=b3u + MO Center= 0.0D+00, 1.0D-16, 2.7D-29, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009508D+01 Symmetry=ag + MO Center= -3.1D-15, -1.4D-17, -1.4D-31, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b1g + MO Center= -4.4D-15, -4.3D-16, 3.2D-31, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 -0.496153 68 C s 713 0.496153 69 C s + 199 0.034840 22 C s 213 -0.034840 23 C s + 639 -0.034840 62 C s 653 0.034840 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b2u + MO Center= 0.0D+00, 1.6D-16, 7.4D-31, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496153 16 C s 153 -0.496153 17 C s + 699 0.496153 68 C s 713 -0.496153 69 C s + 199 0.034842 22 C s 213 -0.034842 23 C s + 639 0.034842 62 C s 653 -0.034842 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=b3u + MO Center= 2.7D-15, -8.1D-16, -2.1D-30, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496159 16 C s 153 0.496159 17 C s + 699 -0.496159 68 C s 713 -0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 -0.034740 62 C s 653 -0.034740 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009414D+01 Symmetry=ag + MO Center= -8.9D-16, 9.4D-16, 9.9D-39, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496159 16 C s 153 0.496159 17 C s + 699 0.496159 68 C s 713 0.496159 69 C s + 199 0.034740 22 C s 213 0.034740 23 C s + 639 0.034740 62 C s 653 0.034740 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009129D+01 Symmetry=b2u + MO Center= -3.6D-15, 3.4D-16, -3.7D-31, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 0.496158 62 C s 653 -0.496158 63 C s + 139 -0.034930 16 C s 153 0.034930 17 C s + 699 -0.034930 68 C s 713 0.034930 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009129D+01 Symmetry=b1g + MO Center= 2.7D-15, 1.8D-16, -2.3D-30, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496158 22 C s 213 -0.496158 23 C s + 639 -0.496158 62 C s 653 0.496158 63 C s + 139 -0.034928 16 C s 153 0.034928 17 C s + 699 0.034928 68 C s 713 -0.034928 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009128D+01 Symmetry=b3u + MO Center= -2.2D-15, -1.4D-15, 3.0D-30, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496164 22 C s 213 0.496164 23 C s + 639 -0.496164 62 C s 653 -0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 0.034829 68 C s 713 0.034829 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009128D+01 Symmetry=ag + MO Center= 3.1D-15, 9.9D-16, -6.1D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496164 22 C s 213 0.496164 23 C s + 639 0.496164 62 C s 653 0.496164 63 C s + 139 -0.034829 16 C s 153 -0.034829 17 C s + 699 -0.034829 68 C s 713 -0.034829 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007808D+01 Symmetry=ag + MO Center= 1.6D-15, 6.5D-17, -3.7D-34, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007808D+01 Symmetry=b3u + MO Center= 4.1D-15, 4.2D-20, 7.3D-32, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007760D+01 Symmetry=b1g + MO Center= 6.0D-16, -2.8D-17, -4.4D-31, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 0.026716 81 C s 852 -0.026716 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007760D+01 Symmetry=b2u + MO Center= -3.5D-15, -2.8D-16, 2.6D-31, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026716 3 C s 24 0.026716 4 C s + 838 -0.026716 81 C s 852 0.026716 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.110488D+00 Symmetry=ag + MO Center= 4.4D-16, 3.8D-17, -4.5D-29, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.134249 37 N s 380 0.134249 38 N s + 482 0.134249 47 N s 496 0.134249 48 N s + 362 0.128707 37 N s 376 0.128707 38 N s + 478 0.128707 47 N s 492 0.128707 48 N s + 334 0.113211 35 C s 348 0.113211 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.106840D+00 Symmetry=b3u + MO Center= 1.8D-14, -6.9D-18, 3.8D-27, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.137599 37 N s 380 0.137599 38 N s + 482 -0.137599 47 N s 496 -0.137599 48 N s + 362 0.122383 37 N s 376 0.122383 38 N s + 478 -0.122383 47 N s 492 -0.122383 48 N s + 334 0.114632 35 C s 348 0.114632 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.097965D+00 Symmetry=ag + MO Center= -4.4D-16, -7.9D-17, -5.0D-29, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.180553 20 N s 190 0.180553 21 N s + 672 0.180553 64 N s 686 0.180553 65 N s + 172 0.155727 20 N s 186 0.155727 21 N s + 668 0.155727 64 N s 682 0.155727 65 N s + 228 0.082790 24 C s 242 0.082790 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.097456D+00 Symmetry=b3u + MO Center= 1.8D-15, -4.0D-17, 3.8D-28, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.175680 20 N s 190 0.175680 21 N s + 672 -0.175680 64 N s 686 -0.175680 65 N s + 172 0.151297 20 N s 186 0.151297 21 N s + 668 -0.151297 64 N s 682 -0.151297 65 N s + 112 0.080374 14 C s 126 0.080374 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.096694D+00 Symmetry=b2u + MO Center= -1.3D-15, -5.7D-17, 8.3D-25, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188962 20 N s 190 -0.188962 21 N s + 672 0.188962 64 N s 686 -0.188962 65 N s + 172 0.161708 20 N s 186 -0.161708 21 N s + 668 0.161708 64 N s 682 -0.161708 65 N s + 228 0.087236 24 C s 242 -0.087236 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.096694D+00 Symmetry=b1g + MO Center= 2.2D-15, -4.4D-17, -3.0D-30, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188978 20 N s 190 -0.188978 21 N s + 672 -0.188978 64 N s 686 0.188978 65 N s + 172 0.161707 20 N s 186 -0.161707 21 N s + 668 -0.161707 64 N s 682 0.161707 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.058698D+00 Symmetry=ag + MO Center= -1.6D-15, -2.6D-17, -9.1D-29, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.201754 28 N s 598 0.201754 57 N s + 260 0.185515 28 N s 594 0.185515 57 N s + 302 0.114000 31 C s 316 0.114000 32 C s + 538 0.114000 53 C s 552 0.114000 54 C s + 259 -0.093722 28 N s 593 -0.093722 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.054696D+00 Symmetry=b3u + MO Center= -8.0D-15, 1.2D-17, -2.2D-27, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.190180 28 N s 598 -0.190180 57 N s + 260 0.177467 28 N s 594 -0.177467 57 N s + 302 0.106198 31 C s 316 0.106198 32 C s + 538 -0.106198 53 C s 552 -0.106198 54 C s + 259 -0.089448 28 N s 593 0.089448 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.050436D+00 Symmetry=ag + MO Center= -2.7D-15, 2.2D-17, -8.0D-35, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.199778 11 N s 764 0.199778 74 N s + 94 0.192821 11 N s 760 0.192821 74 N s + 38 0.129129 7 C s 52 0.129129 8 C s + 802 0.129129 77 C s 816 0.129129 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.050253D+00 Symmetry=b3u + MO Center= -4.9D-15, -7.2D-17, -2.8D-28, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.189776 11 N s 764 -0.189776 74 N s + 94 0.182919 11 N s 760 -0.182919 74 N s + 38 0.122331 7 C s 52 0.122331 8 C s + 802 -0.122331 77 C s 816 -0.122331 78 C s + 93 -0.092537 11 N s 759 0.092537 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.033459D+00 Symmetry=b2u + MO Center= -8.9D-09, 2.1D-12, 4.0D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.202358 37 N s 380 -0.202358 38 N s + 482 0.202358 47 N s 496 -0.202358 48 N s + 362 0.184061 37 N s 376 -0.184061 38 N s + 478 0.184061 47 N s 492 -0.184061 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.029809D+00 Symmetry=b1g + MO Center= 8.9D-09, 2.1D-12, 3.8D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.215436 37 N s 380 -0.215436 38 N s + 482 -0.215436 47 N s 496 0.215436 48 N s + 362 0.187588 37 N s 376 -0.187588 38 N s + 478 -0.187588 47 N s 492 0.187588 48 N s + 361 -0.093076 37 N s 375 0.093076 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.637200D-01 Symmetry=ag + MO Center= -7.8D-16, 7.5D-13, -2.7D-25, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.160017 42 C s 434 0.160017 43 C s + 390 0.125765 39 C s 404 0.125765 40 C s + 450 0.125765 45 C s 464 0.125765 46 C s + 424 0.099456 42 C s 438 0.099456 43 C s + 334 -0.088986 35 C s 348 -0.088986 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.340042D-01 Symmetry=b2u + MO Center= -9.0D-09, 4.4D-10, 3.6D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.103225 29 C s 288 -0.103225 30 C s + 566 0.103225 55 C s 580 -0.103225 56 C s + 66 -0.089438 9 C s 80 0.089438 10 C s + 774 -0.089438 75 C s 788 0.089438 76 C s + 228 0.084719 24 C s 242 -0.084719 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.333631D-01 Symmetry=b1g + MO Center= 9.2D-09, 1.8D-16, -2.0D-23, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.101974 29 C s 288 -0.101974 30 C s + 566 -0.101974 55 C s 580 0.101974 56 C s + 66 -0.092487 9 C s 80 0.092487 10 C s + 774 0.092487 75 C s 788 -0.092487 76 C s + 228 0.086017 24 C s 242 -0.086017 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.103201D-01 Symmetry=b3u + MO Center= -8.9D-16, -2.0D-12, 3.1D-25, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.106679 14 C s 126 0.106679 15 C s + 228 -0.107197 24 C s 242 -0.107197 25 C s + 612 0.107197 60 C s 626 0.107197 61 C s + 728 -0.106679 70 C s 742 -0.106679 71 C s + 274 -0.094464 29 C s 288 -0.094464 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.101578D-01 Symmetry=ag + MO Center= -4.4D-16, -4.2D-10, 2.0D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -0.107911 24 C s 242 -0.107911 25 C s + 612 -0.107911 60 C s 626 -0.107911 61 C s + 112 0.105769 14 C s 126 0.105769 15 C s + 728 0.105769 70 C s 742 0.105769 71 C s + 274 -0.095084 29 C s 288 -0.095084 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.048549D-01 Symmetry=b2u + MO Center= 1.0D-08, -6.6D-10, -2.0D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.099425 9 C s 80 -0.099425 10 C s + 774 0.099425 75 C s 788 -0.099425 76 C s + 38 0.089461 7 C s 52 -0.089461 8 C s + 302 0.089897 31 C s 316 -0.089897 32 C s + 538 0.089897 53 C s 552 -0.089897 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.030043D-01 Symmetry=b1g + MO Center= -1.1D-08, 7.8D-18, 4.6D-23, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.088659 9 C s 80 -0.088659 10 C s + 774 -0.088659 75 C s 788 0.088659 76 C s + 302 0.085664 31 C s 316 -0.085664 32 C s + 538 -0.085664 53 C s 552 0.085664 54 C s + 38 0.084015 7 C s 52 -0.084015 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.023850D-01 Symmetry=b3u + MO Center= -3.1D-15, 4.5D-14, -1.1D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.130562 20 N s 190 0.130562 21 N s + 672 -0.130562 64 N s 686 -0.130562 65 N s + 140 -0.117886 16 C s 154 -0.117886 17 C s + 200 -0.117737 22 C s 214 -0.117737 23 C s + 640 0.117737 62 C s 654 0.117737 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.019353D-01 Symmetry=ag + MO Center= 1.3D-15, 8.9D-10, -7.0D-23, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.133294 20 N s 190 0.133294 21 N s + 672 0.133294 64 N s 686 0.133294 65 N s + 140 -0.120769 16 C s 154 -0.120769 17 C s + 700 -0.120769 68 C s 714 -0.120769 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-8.996563D-01 Symmetry=b2u + MO Center= 1.8D-11, 4.1D-16, 1.7D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.141178 20 N s 190 -0.141178 21 N s + 672 0.141178 64 N s 686 -0.141178 65 N s + 172 0.116592 20 N s 186 -0.116592 21 N s + 668 0.116592 64 N s 682 -0.116592 65 N s + 140 -0.113331 16 C s 154 0.113331 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.990343D-01 Symmetry=b1g + MO Center= -3.6D-10, 9.5D-17, -1.3D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.139334 20 N s 190 -0.139334 21 N s + 672 -0.139334 64 N s 686 0.139334 65 N s + 172 0.114825 20 N s 186 -0.114825 21 N s + 668 -0.114825 64 N s 682 0.114825 65 N s + 140 -0.098709 16 C s 154 0.098709 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.826974D-01 Symmetry=b3u + MO Center= -2.5D-09, -2.4D-11, 4.4D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 390 0.143968 39 C s 404 0.143968 40 C s + 450 -0.143968 45 C s 464 -0.143968 46 C s + 264 0.136336 28 N s 598 -0.136336 57 N s + 334 -0.134411 35 C s 348 -0.134411 36 C s + 506 0.134411 49 C s 520 0.134411 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.717224D-01 Symmetry=b2u + MO Center= 6.7D-12, 1.0D-14, -6.2D-25, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.204173 42 C s 434 -0.204173 43 C s + 424 0.171613 42 C s 438 -0.171613 43 C s + 419 -0.108842 42 C s 433 0.108842 43 C s + 390 0.095402 39 C s 404 -0.095402 40 C s + 450 0.095402 45 C s 464 -0.095402 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.649631D-01 Symmetry=ag + MO Center= -4.3D-11, -1.9D-11, -2.2D-23, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178427 3 C s 20 0.178427 4 C s + 834 0.178427 81 C s 848 0.178427 82 C s + 98 -0.176364 11 N s 764 -0.176364 74 N s + 94 -0.158168 11 N s 760 -0.158168 74 N s + 10 0.143413 3 C s 24 0.143413 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.649410D-01 Symmetry=b3u + MO Center= 2.0D-15, -6.5D-14, 2.6D-26, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178320 3 C s 20 0.178320 4 C s + 834 -0.178320 81 C s 848 -0.178320 82 C s + 98 -0.176671 11 N s 764 0.176671 74 N s + 94 -0.158394 11 N s 760 0.158394 74 N s + 10 0.143381 3 C s 24 0.143381 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.553073D-01 Symmetry=ag + MO Center= 3.7D-11, -2.3D-10, 1.3D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.121435 9 C s 80 0.121435 10 C s + 774 0.121435 75 C s 788 0.121435 76 C s + 274 0.120767 29 C s 288 0.120767 30 C s + 566 0.120767 55 C s 580 0.120767 56 C s + 70 0.082105 9 C s 84 0.082105 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.550345D-01 Symmetry=b3u + MO Center= 4.4D-16, -1.2D-12, 4.9D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.122784 9 C s 80 0.122784 10 C s + 774 -0.122784 75 C s 788 -0.122784 76 C s + 274 0.120104 29 C s 288 0.120104 30 C s + 566 -0.120104 55 C s 580 -0.120104 56 C s + 70 0.083339 9 C s 84 0.083339 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.350112D-01 Symmetry=b1g + MO Center= 6.1D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 0.094862 24 C s 242 -0.094862 25 C s + 612 -0.094862 60 C s 626 0.094862 61 C s + 38 0.093218 7 C s 52 -0.093218 8 C s + 802 -0.093218 77 C s 816 0.093218 78 C s + 302 -0.090315 31 C s 316 0.090315 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.284147D-01 Symmetry=b2u + MO Center= -6.0D-09, 2.7D-17, -7.9D-24, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 -0.095514 31 C s 316 0.095514 32 C s + 538 -0.095514 53 C s 552 0.095514 54 C s + 38 0.093479 7 C s 52 -0.093479 8 C s + 802 0.093479 77 C s 816 -0.093479 78 C s + 112 -0.088073 14 C s 126 0.088073 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.276241D-01 Symmetry=ag + MO Center= 2.6D-09, -9.6D-12, -1.2D-22, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.166043 28 N s 598 0.166043 57 N s + 260 0.147421 28 N s 594 0.147421 57 N s + 334 -0.126311 35 C s 348 -0.126311 36 C s + 506 -0.126311 49 C s 520 -0.126311 50 C s + 338 -0.118146 35 C s 352 -0.118146 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.798878D-01 Symmetry=b1g + MO Center= -8.2D-12, 1.0D-11, -2.6D-25, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.121844 37 N px 377 -0.121844 38 N px + 479 0.121844 47 N px 493 -0.121844 48 N px + 421 -0.097709 42 C px 435 0.097709 43 C px + 390 0.094929 39 C s 404 -0.094929 40 C s + 450 -0.094929 45 C s 464 0.094929 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.763466D-01 Symmetry=b3u + MO Center= -1.1D-15, 8.2D-11, -9.7D-24, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.144038 28 N s 598 -0.144038 57 N s + 366 0.121259 37 N s 380 0.121259 38 N s + 482 -0.121259 47 N s 496 -0.121259 48 N s + 260 0.118977 28 N s 594 -0.118977 57 N s + 390 -0.116944 39 C s 404 -0.116944 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.734072D-01 Symmetry=ag + MO Center= -2.3D-12, -8.2D-13, -4.5D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079399 31 C py 318 0.079399 32 C py + 540 -0.079399 53 C py 554 0.079399 54 C py + 228 -0.078687 24 C s 242 -0.078687 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.730592D-01 Symmetry=b3u + MO Center= 0.0D+00, 2.9D-11, 8.3D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.086705 35 C py 350 -0.086705 36 C py + 508 -0.086705 49 C py 522 0.086705 50 C py + 66 0.075235 9 C s 80 0.075235 10 C s + 228 0.075382 24 C s 242 0.075382 25 C s + 612 -0.075382 60 C s 626 -0.075382 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.624814D-01 Symmetry=b2u + MO Center= 2.1D-10, 3.1D-16, -5.0D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 0.080855 31 C s 316 -0.080855 32 C s + 538 0.080855 53 C s 552 -0.080855 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075209 24 C px 243 0.075209 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.466288D-01 Symmetry=b1g + MO Center= -8.0D-12, -1.2D-11, -4.3D-27, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.103846 28 N py 596 -0.103846 57 N py + 363 -0.100792 37 N px 377 0.100792 38 N px + 479 -0.100792 47 N px 493 0.100792 48 N px + 421 0.095572 42 C px 435 -0.095572 43 C px + 302 -0.085633 31 C s 316 0.085633 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.298487D-01 Symmetry=ag + MO Center= -5.6D-11, -6.1D-12, 4.3D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174939 39 C py 406 -0.174939 40 C py + 452 0.174939 45 C py 466 -0.174939 46 C py + 420 -0.159728 42 C s 434 -0.159728 43 C s + 424 -0.119483 42 C s 438 -0.119483 43 C s + 417 -0.100723 41 H s 447 -0.100723 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.105604D-01 Symmetry=ag + MO Center= -1.4D-12, -4.9D-12, -9.0D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160586 20 N py 188 -0.160586 21 N py + 670 0.160586 64 N py 684 -0.160586 65 N py + 167 0.094998 18 H s 169 0.094998 19 H s + 695 0.094998 66 H s 697 0.094998 67 H s + 142 -0.079443 16 C py 156 0.079443 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.101542D-01 Symmetry=b3u + MO Center= 3.9D-15, -5.4D-13, -1.7D-25, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158777 20 N py 188 -0.158777 21 N py + 670 -0.158777 64 N py 684 0.158777 65 N py + 167 0.094449 18 H s 169 0.094449 19 H s + 695 -0.094449 66 H s 697 -0.094449 67 H s + 142 -0.080140 16 C py 156 0.080140 17 C py + + Vector 100 Occ=2.000000D+00 E=-7.067384D-01 Symmetry=b2u + MO Center= -3.5D-12, 1.7D-15, -5.2D-25, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091128 16 C s 154 0.091128 17 C s + 230 -0.090978 24 C py 244 -0.090978 25 C py + 614 -0.090978 60 C py 628 -0.090978 61 C py + 700 -0.091128 68 C s 714 0.091128 69 C s + 424 0.085241 42 C s 438 -0.085241 43 C s + + Vector 101 Occ=2.000000D+00 E=-7.025624D-01 Symmetry=b1g + MO Center= 9.7D-13, 4.9D-12, -8.0D-24, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121710 20 N py 188 0.121710 21 N py + 670 -0.121710 64 N py 684 -0.121710 65 N py + 200 0.102306 22 C s 214 -0.102306 23 C s + 640 -0.102306 62 C s 654 0.102306 63 C s + 204 0.086208 22 C s 218 -0.086208 23 C s + + Vector 102 Occ=2.000000D+00 E=-7.017106D-01 Symmetry=b2u + MO Center= -6.7D-12, 2.2D-16, 4.7D-24, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161891 20 N py 188 0.161891 21 N py + 670 0.161891 64 N py 684 0.161891 65 N py + 178 0.096595 20 N py 192 0.096595 21 N py + 674 0.096595 64 N py 688 0.096595 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s + + Vector 103 Occ=2.000000D+00 E=-6.952361D-01 Symmetry=b3u + MO Center= -2.8D-16, -1.3D-11, 8.5D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112231 20 N px 187 0.112231 21 N px + 669 0.112231 64 N px 683 0.112231 65 N px + 230 0.093967 24 C py 244 -0.093967 25 C py + 614 -0.093967 60 C py 628 0.093967 61 C py + 114 -0.090154 14 C py 128 0.090154 15 C py + + Vector 104 Occ=2.000000D+00 E=-6.951403D-01 Symmetry=b1g + MO Center= 6.8D-12, -1.6D-13, -1.3D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122171 20 N py 188 0.122171 21 N py + 670 -0.122171 64 N py 684 -0.122171 65 N py + 173 0.098047 20 N px 187 -0.098047 21 N px + 669 0.098047 64 N px 683 -0.098047 65 N px + 140 0.094497 16 C s 154 -0.094497 17 C s + + Vector 105 Occ=2.000000D+00 E=-6.926202D-01 Symmetry=ag + MO Center= -6.5D-12, 1.5D-12, 8.7D-25, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146821 20 N px 187 0.146821 21 N px + 669 -0.146821 64 N px 683 -0.146821 65 N px + 230 0.108881 24 C py 244 -0.108881 25 C py + 614 0.108881 60 C py 628 -0.108881 61 C py + 114 -0.105199 14 C py 128 0.105199 15 C py + + Vector 106 Occ=2.000000D+00 E=-6.883321D-01 Symmetry=b3u + MO Center= -1.3D-08, -1.0D-09, -2.0D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101229 24 C px 243 0.101229 25 C px + 613 0.101229 60 C px 627 0.101229 61 C px + 67 0.089642 9 C px 81 0.089642 10 C px + 775 0.089642 75 C px 789 0.089642 76 C px + 173 -0.088884 20 N px 187 -0.088884 21 N px + + Vector 107 Occ=2.000000D+00 E=-6.870133D-01 Symmetry=b2u + MO Center= 4.9D-13, 1.4D-16, 8.8D-25, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.138900 29 C s 292 -0.138900 30 C s + 570 0.138900 55 C s 584 -0.138900 56 C s + 173 -0.134911 20 N px 187 0.134911 21 N px + 669 0.134911 64 N px 683 -0.134911 65 N px + 70 -0.124610 9 C s 84 0.124610 10 C s + + Vector 108 Occ=2.000000D+00 E=-6.857242D-01 Symmetry=b1g + MO Center= 1.9D-11, 8.9D-10, -6.4D-23, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.144863 29 C s 292 -0.144863 30 C s + 570 -0.144863 55 C s 584 0.144863 56 C s + 262 0.126380 28 N py 596 -0.126380 57 N py + 70 -0.125559 9 C s 84 0.125559 10 C s + 778 0.125559 75 C s 792 -0.125559 76 C s + + Vector 109 Occ=2.000000D+00 E=-6.839783D-01 Symmetry=ag + MO Center= 1.3D-08, 2.2D-12, 5.2D-23, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097839 35 C py 350 -0.097839 36 C py + 508 0.097839 49 C py 522 -0.097839 50 C py + 229 0.095420 24 C px 243 0.095420 25 C px + 613 -0.095420 60 C px 627 -0.095420 61 C px + 174 0.081364 20 N py 188 -0.081364 21 N py + + Vector 110 Occ=2.000000D+00 E=-6.747469D-01 Symmetry=b2u + MO Center= -1.4D-09, -1.0D-10, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151607 28 N py 596 0.151607 57 N py + 424 0.148540 42 C s 438 -0.148540 43 C s + 363 -0.125871 37 N px 377 0.125871 38 N px + 479 0.125871 47 N px 493 -0.125871 48 N px + 303 0.091501 31 C px 317 -0.091501 32 C px + + Vector 111 Occ=2.000000D+00 E=-6.647255D-01 Symmetry=ag + MO Center= 5.2D-10, 1.1D-10, -1.1D-23, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201344 37 N px 377 0.201344 38 N px + 479 -0.201344 47 N px 493 -0.201344 48 N px + 391 -0.136823 39 C px 405 -0.136823 40 C px + 451 0.136823 45 C px 465 0.136823 46 C px + 335 -0.118739 35 C px 349 -0.118739 36 C px + + Vector 112 Occ=2.000000D+00 E=-6.569354D-01 Symmetry=b1g + MO Center= 1.4D-09, 3.4D-10, -8.4D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182438 11 N py 762 -0.182438 74 N py + 39 -0.125635 7 C px 53 0.125635 8 C px + 803 -0.125635 77 C px 817 0.125635 78 C px + 6 0.094440 3 C s 20 -0.094440 4 C s + 834 -0.094440 81 C s 848 0.094440 82 C s + + Vector 113 Occ=2.000000D+00 E=-6.557326D-01 Symmetry=b2u + MO Center= -4.7D-12, 4.5D-16, 5.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173444 11 N py 762 0.173444 74 N py + 39 -0.120588 7 C px 53 0.120588 8 C px + 803 0.120588 77 C px 817 -0.120588 78 C px + 6 0.092928 3 C s 20 -0.092928 4 C s + 834 0.092928 81 C s 848 -0.092928 82 C s + + Vector 114 Occ=2.000000D+00 E=-6.518114D-01 Symmetry=b3u + MO Center= 1.3D-15, -3.7D-12, -1.3D-22, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.188017 39 C py 406 -0.188017 40 C py + 452 -0.188017 45 C py 466 0.188017 46 C py + 366 -0.105785 37 N s 380 -0.105785 38 N s + 482 0.105785 47 N s 496 0.105785 48 N s + 421 0.104360 42 C px 435 0.104360 43 C px + + Vector 115 Occ=2.000000D+00 E=-6.231321D-01 Symmetry=b1g + MO Center= -1.6D-10, -1.4D-10, -1.1D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186282 28 N py 596 -0.186282 57 N py + 303 0.143312 31 C px 317 -0.143312 32 C px + 539 0.143312 53 C px 553 -0.143312 54 C px + 421 -0.106027 42 C px 435 0.106027 43 C px + 275 0.097270 29 C px 289 -0.097270 30 C px + + Vector 116 Occ=2.000000D+00 E=-6.228894D-01 Symmetry=ag + MO Center= 4.3D-10, 2.0D-11, 1.2D-23, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122745 3 C px 21 0.122745 4 C px + 835 -0.122745 81 C px 849 -0.122745 82 C px + 98 -0.107033 11 N s 764 -0.107033 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px + + Vector 117 Occ=2.000000D+00 E=-6.223076D-01 Symmetry=b3u + MO Center= 1.0D-14, 2.6D-12, -3.7D-23, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118785 3 C px 21 0.118785 4 C px + 835 0.118785 81 C px 849 0.118785 82 C px + 336 0.108642 35 C py 350 -0.108642 36 C py + 508 -0.108642 49 C py 522 0.108642 50 C py + 98 -0.102645 11 N s 764 0.102645 74 N s + + Vector 118 Occ=2.000000D+00 E=-6.095096D-01 Symmetry=b3u + MO Center= 4.5D-15, -6.4D-13, 1.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152805 3 C px 21 0.152805 4 C px + 835 0.152805 81 C px 849 0.152805 82 C px + 98 -0.089943 11 N s 764 0.089943 74 N s + 1 -0.088418 1 H s 3 -0.088418 2 H s + 861 0.088418 83 H s 863 0.088418 84 H s + + Vector 119 Occ=2.000000D+00 E=-6.091905D-01 Symmetry=ag + MO Center= -7.2D-12, 3.5D-13, 6.5D-22, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151365 3 C px 21 0.151365 4 C px + 835 -0.151365 81 C px 849 -0.151365 82 C px + 68 -0.093452 9 C py 82 0.093452 10 C py + 776 -0.093452 75 C py 790 0.093452 76 C py + 1 -0.088400 1 H s 3 -0.088400 2 H s + + Vector 120 Occ=2.000000D+00 E=-6.074120D-01 Symmetry=b2u + MO Center= -4.0D-13, 5.7D-16, -1.8D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133777 28 N py 596 0.133777 57 N py + 275 0.121549 29 C px 289 -0.121549 30 C px + 567 -0.121549 55 C px 581 0.121549 56 C px + 70 0.114718 9 C s 84 -0.114718 10 C s + 778 0.114718 75 C s 792 -0.114718 76 C s + + Vector 121 Occ=2.000000D+00 E=-5.883259D-01 Symmetry=b1g + MO Center= 1.2D-10, -7.6D-11, -1.2D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121403 29 C s 292 -0.121403 30 C s + 570 -0.121403 55 C s 584 0.121403 56 C s + 338 -0.116748 35 C s 352 0.116748 36 C s + 510 0.116748 49 C s 524 -0.116748 50 C s + 421 0.111097 42 C px 435 -0.111097 43 C px + + Vector 122 Occ=2.000000D+00 E=-5.880573D-01 Symmetry=b3u + MO Center= -5.9D-15, 3.5D-13, 3.3D-23, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131019 39 C px 405 -0.131019 40 C px + 451 -0.131019 45 C px 465 -0.131019 46 C px + 363 0.127561 37 N px 377 0.127561 38 N px + 479 0.127561 47 N px 493 0.127561 48 N px + 276 0.124287 29 C py 290 -0.124287 30 C py + + Vector 123 Occ=2.000000D+00 E=-5.868039D-01 Symmetry=b1u + MO Center= -2.3D-10, -7.1D-12, -3.2D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141519 37 N pz 379 0.141519 38 N pz + 481 0.141519 47 N pz 495 0.141519 48 N pz + 337 0.140482 35 C pz 351 0.140482 36 C pz + 509 0.140482 49 C pz 523 0.140482 50 C pz + 393 0.130427 39 C pz 407 0.130427 40 C pz + + Vector 124 Occ=2.000000D+00 E=-5.860718D-01 Symmetry=ag + MO Center= -7.5D-11, 1.1D-11, 3.2D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140415 29 C py 290 -0.140415 30 C py + 568 0.140415 55 C py 582 -0.140415 56 C py + 304 -0.110534 31 C py 318 0.110534 32 C py + 424 0.110512 42 C s 438 0.110512 43 C s + 540 -0.110534 53 C py 554 0.110534 54 C py + + Vector 125 Occ=2.000000D+00 E=-5.761494D-01 Symmetry=b2g + MO Center= 2.7D-10, -3.1D-17, -1.4D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153389 35 C pz 351 0.153389 36 C pz + 509 -0.153389 49 C pz 523 -0.153389 50 C pz + 365 0.129895 37 N pz 379 0.129895 38 N pz + 481 -0.129895 47 N pz 495 -0.129895 48 N pz + 263 0.115282 28 N pz 305 0.114866 31 C pz + + Vector 126 Occ=2.000000D+00 E=-5.631692D-01 Symmetry=b2u + MO Center= -2.9D-13, 4.8D-15, 9.1D-25, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149929 42 C s 438 -0.149929 43 C s + 335 0.135329 35 C px 349 -0.135329 36 C px + 507 -0.135329 49 C px 521 0.135329 50 C px + 303 -0.130301 31 C px 317 0.130301 32 C px + 539 0.130301 53 C px 553 -0.130301 54 C px + + Vector 127 Occ=2.000000D+00 E=-5.610877D-01 Symmetry=b3u + MO Center= 9.7D-15, 3.2D-13, 3.0D-23, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096265 16 C py 156 0.096265 17 C py + 702 0.096265 68 C py 716 -0.096265 69 C py + 67 0.092835 9 C px 81 0.092835 10 C px + 275 -0.092884 29 C px 289 -0.092884 30 C px + 567 -0.092884 55 C px 581 -0.092884 56 C px + + Vector 128 Occ=2.000000D+00 E=-5.604688D-01 Symmetry=ag + MO Center= 1.9D-11, 4.7D-12, 3.9D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113256 16 C py 156 -0.113256 17 C py + 702 0.113256 68 C py 716 -0.113256 69 C py + 174 0.095584 20 N py 188 -0.095584 21 N py + 670 0.095584 64 N py 684 -0.095584 65 N py + 114 -0.091983 14 C py 128 0.091983 15 C py + + Vector 129 Occ=2.000000D+00 E=-5.562282D-01 Symmetry=b1u + MO Center= 2.8D-16, -3.9D-17, -3.0D-18, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152139 20 N pz 189 0.152139 21 N pz + 671 0.152139 64 N pz 685 0.152139 65 N pz + 115 0.110302 14 C pz 129 0.110302 15 C pz + 731 0.110302 70 C pz 745 0.110302 71 C pz + 231 0.105824 24 C pz 245 0.105824 25 C pz + + Vector 130 Occ=2.000000D+00 E=-5.530662D-01 Symmetry=b2g + MO Center= -8.9D-12, 7.5D-17, 4.7D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148946 20 N pz 189 0.148946 21 N pz + 671 -0.148946 64 N pz 685 -0.148946 65 N pz + 115 0.112189 14 C pz 129 0.112189 15 C pz + 731 -0.112189 70 C pz 745 -0.112189 71 C pz + 231 0.096573 24 C pz 245 0.096573 25 C pz + + Vector 131 Occ=2.000000D+00 E=-5.512672D-01 Symmetry=b3g + MO Center= -1.4D-15, 3.6D-12, -1.2D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172808 20 N pz 189 -0.172808 21 N pz + 671 0.172808 64 N pz 685 -0.172808 65 N pz + 231 0.123564 24 C pz 245 -0.123564 25 C pz + 615 0.123564 60 C pz 629 -0.123564 61 C pz + 115 0.120616 14 C pz 129 -0.120616 15 C pz + + Vector 132 Occ=2.000000D+00 E=-5.512624D-01 Symmetry=au + MO Center= 9.4D-16, 8.6D-17, 6.0D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172837 20 N pz 189 -0.172837 21 N pz + 671 -0.172837 64 N pz 685 0.172837 65 N pz + 231 0.123572 24 C pz 245 -0.123572 25 C pz + 615 -0.123572 60 C pz 629 0.123572 61 C pz + 115 0.120640 14 C pz 129 -0.120640 15 C pz + + Vector 133 Occ=2.000000D+00 E=-5.498070D-01 Symmetry=b3u + MO Center= -1.2D-14, 6.6D-14, -2.6D-23, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178163 42 C px 435 0.178163 43 C px + 391 -0.135780 39 C px 405 -0.135780 40 C px + 451 -0.135780 45 C px 465 -0.135780 46 C px + 338 -0.100018 35 C s 352 -0.100018 36 C s + 510 0.100018 49 C s 524 0.100018 50 C s + + Vector 134 Occ=2.000000D+00 E=-5.473343D-01 Symmetry=b1g + MO Center= 1.5D-12, 8.3D-12, -3.2D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121650 20 N py 188 0.121650 21 N py + 670 -0.121650 64 N py 684 -0.121650 65 N py + 202 0.112108 22 C py 216 0.112108 23 C py + 642 -0.112108 62 C py 656 -0.112108 63 C py + 67 -0.102543 9 C px 81 0.102543 10 C px + + Vector 135 Occ=2.000000D+00 E=-5.472915D-01 Symmetry=b2u + MO Center= -2.7D-13, 3.3D-16, -5.8D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.124134 20 N py 188 0.124134 21 N py + 670 0.124134 64 N py 684 0.124134 65 N py + 202 0.113430 22 C py 216 0.113430 23 C py + 642 0.113430 62 C py 656 0.113430 63 C py + 230 -0.096402 24 C py 244 -0.096402 25 C py + + Vector 136 Occ=2.000000D+00 E=-5.468660D-01 Symmetry=b2u + MO Center= -2.1D-13, 7.9D-16, -5.5D-25, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312985 42 C py 436 0.312985 43 C py + 417 -0.184609 41 H s 447 0.184609 44 H s + 418 -0.156964 41 H s 448 0.156964 44 H s + 394 0.121260 39 C s 408 -0.121260 40 C s + 454 0.121260 45 C s 468 -0.121260 46 C s + + Vector 137 Occ=2.000000D+00 E=-5.418788D-01 Symmetry=b1g + MO Center= -1.3D-11, 1.6D-12, 2.3D-22, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101754 16 C py 156 -0.101754 17 C py + 702 0.101754 68 C py 716 0.101754 69 C py + 113 0.099695 14 C px 127 -0.099695 15 C px + 729 0.099695 70 C px 743 -0.099695 71 C px + 174 -0.097375 20 N py 188 -0.097375 21 N py + + Vector 138 Occ=2.000000D+00 E=-5.383620D-01 Symmetry=b2u + MO Center= 7.6D-13, 1.3D-15, -7.6D-24, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112263 16 C px 155 -0.112263 17 C px + 701 -0.112263 68 C px 715 0.112263 69 C px + 304 -0.101626 31 C py 318 -0.101626 32 C py + 540 -0.101626 53 C py 554 -0.101626 54 C py + 142 0.094486 16 C py 156 0.094486 17 C py + + Vector 139 Occ=2.000000D+00 E=-5.380486D-01 Symmetry=ag + MO Center= -1.2D-11, -1.1D-11, 3.6D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103359 20 N py 188 -0.103359 21 N py + 670 0.103359 64 N py 684 -0.103359 65 N py + 202 0.099564 22 C py 216 -0.099564 23 C py + 642 0.099564 62 C py 656 -0.099564 63 C py + 67 0.087294 9 C px 81 0.087294 10 C px + + Vector 140 Occ=2.000000D+00 E=-5.346553D-01 Symmetry=b3u + MO Center= -9.9D-15, 9.6D-13, -3.0D-24, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103293 22 C py 216 -0.103293 23 C py + 642 -0.103293 62 C py 656 0.103293 63 C py + 421 0.098904 42 C px 435 0.098904 43 C px + 67 0.095201 9 C px 81 0.095201 10 C px + 775 0.095201 75 C px 789 0.095201 76 C px + + Vector 141 Occ=2.000000D+00 E=-5.246857D-01 Symmetry=b1u + MO Center= 5.6D-16, 1.7D-18, -1.1D-17, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 -0.135138 28 N pz 597 -0.135138 57 N pz + 97 0.128189 11 N pz 763 0.128189 74 N pz + 41 0.114785 7 C pz 55 0.114785 8 C pz + 805 0.114785 77 C pz 819 0.114785 78 C pz + 305 -0.110249 31 C pz 319 -0.110249 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.220678D-01 Symmetry=ag + MO Center= -9.2D-12, -2.5D-11, -5.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.144405 3 C py 22 -0.144405 4 C py + 836 0.144405 81 C py 850 -0.144405 82 C py + 275 0.120471 29 C px 289 0.120471 30 C px + 567 -0.120471 55 C px 581 -0.120471 56 C px + 70 0.104114 9 C s 84 0.104114 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.210319D-01 Symmetry=b1g + MO Center= 5.1D-13, -1.1D-11, 2.5D-22, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.147671 22 C px 215 -0.147671 23 C px + 641 0.147671 62 C px 655 -0.147671 63 C px + 141 -0.134243 16 C px 155 0.134243 17 C px + 701 -0.134243 68 C px 715 0.134243 69 C px + 421 0.102823 42 C px 435 -0.102823 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.200491D-01 Symmetry=b3u + MO Center= -1.1D-14, 8.4D-14, 3.6D-22, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.141011 3 C py 22 -0.141011 4 C py + 836 -0.141011 81 C py 850 0.141011 82 C py + 275 0.113429 29 C px 289 0.113429 30 C px + 567 0.113429 55 C px 581 0.113429 56 C px + 70 0.109413 9 C s 84 0.109413 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.170610D-01 Symmetry=b2g + MO Center= -2.2D-12, -2.5D-17, 6.3D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.182243 11 N pz 763 -0.182243 74 N pz + 41 0.158452 7 C pz 55 0.158452 8 C pz + 805 -0.158452 77 C pz 819 -0.158452 78 C pz + 9 0.113191 3 C pz 23 0.113191 4 C pz + 837 -0.113191 81 C pz 851 -0.113191 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.162177D-01 Symmetry=b2u + MO Center= -9.2D-13, 7.5D-16, -1.7D-23, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.128709 22 C px 215 -0.128709 23 C px + 641 -0.128709 62 C px 655 0.128709 63 C px + 114 -0.099192 14 C py 128 -0.099192 15 C py + 730 -0.099192 70 C py 744 -0.099192 71 C py + 141 -0.092119 16 C px 155 0.092119 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.103530D-01 Symmetry=b1u + MO Center= 3.9D-16, 3.3D-17, -6.3D-18, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.141578 11 N pz 763 0.141578 74 N pz + 41 0.119178 7 C pz 55 0.119178 8 C pz + 805 0.119178 77 C pz 819 0.119178 78 C pz + 263 0.114669 28 N pz 597 0.114669 57 N pz + 175 -0.093060 20 N pz 189 -0.093060 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.082755D-01 Symmetry=b1g + MO Center= 1.4D-11, 3.6D-12, 1.3D-22, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.132049 42 C px 435 -0.132049 43 C px + 142 -0.108199 16 C py 156 -0.108199 17 C py + 702 0.108199 68 C py 716 0.108199 69 C py + 391 -0.104782 39 C px 405 0.104782 40 C px + 451 -0.104782 45 C px 465 0.104782 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.080451D-01 Symmetry=ag + MO Center= -1.5D-08, -7.8D-11, 4.4D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.152851 42 C py 436 -0.152851 43 C py + 141 0.132137 16 C px 155 0.132137 17 C px + 701 -0.132137 68 C px 715 -0.132137 69 C px + 201 -0.120749 22 C px 215 -0.120749 23 C px + 641 0.120749 62 C px 655 0.120749 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.007604D-01 Symmetry=b3u + MO Center= 2.1D-08, -1.9D-10, 9.0D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.133284 16 C px 155 0.133284 17 C px + 701 0.133284 68 C px 715 0.133284 69 C px + 201 -0.127568 22 C px 215 -0.127568 23 C px + 641 -0.127568 62 C px 655 -0.127568 63 C px + 275 -0.119603 29 C px 289 -0.119603 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.958745D-01 Symmetry=b2u + MO Center= -5.3D-13, 3.6D-10, -3.6D-24, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.140786 28 N py 275 -0.140602 29 C px + 289 0.140602 30 C px 567 0.140602 55 C px + 581 -0.140602 56 C px 596 0.140786 57 N py + 229 0.113033 24 C px 243 -0.113033 25 C px + 613 -0.113033 60 C px 627 0.113033 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.941033D-01 Symmetry=ag + MO Center= -5.1D-09, 6.8D-12, 1.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.144272 42 C py 436 -0.144272 43 C py + 392 -0.107778 39 C py 406 0.107778 40 C py + 452 -0.107778 45 C py 466 0.107778 46 C py + 173 0.100389 20 N px 187 0.100389 21 N px + 669 -0.100389 64 N px 683 -0.100389 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.891793D-01 Symmetry=b3u + MO Center= -7.8D-11, -1.2D-13, -3.9D-23, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 -0.128366 24 C py 244 0.128366 25 C py + 614 0.128366 60 C py 628 -0.128366 61 C py + 202 0.121123 22 C py 216 -0.121123 23 C py + 642 -0.121123 62 C py 656 0.121123 63 C py + 173 -0.100971 20 N px 187 -0.100971 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.881411D-01 Symmetry=b2g + MO Center= -2.3D-11, -6.5D-17, -7.3D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.204977 28 N pz 597 -0.204977 57 N pz + 305 0.139675 31 C pz 319 0.139675 32 C pz + 541 -0.139675 53 C pz 555 -0.139675 54 C pz + 267 0.125175 28 N pz 601 -0.125175 57 N pz + 393 -0.121233 39 C pz 407 -0.121233 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.870484D-01 Symmetry=ag + MO Center= -1.2D-09, 3.7D-12, 4.8D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 -0.123626 42 C py 436 0.123626 43 C py + 230 0.120378 24 C py 244 -0.120378 25 C py + 614 0.120378 60 C py 628 -0.120378 61 C py + 202 -0.104710 22 C py 216 0.104710 23 C py + 642 -0.104710 62 C py 656 0.104710 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.848040D-01 Symmetry=b1g + MO Center= -2.6D-09, 3.5D-10, -1.5D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.160635 42 C px 435 -0.160635 43 C px + 262 0.147947 28 N py 596 -0.147947 57 N py + 391 -0.142466 39 C px 405 0.142466 40 C px + 451 -0.142466 45 C px 465 0.142466 46 C px + 363 0.134068 37 N px 377 -0.134068 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.781448D-01 Symmetry=b3g + MO Center= -5.6D-17, 4.8D-12, 5.6D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.204261 37 N pz 379 -0.204261 38 N pz + 481 0.204261 47 N pz 495 -0.204261 48 N pz + 369 0.126849 37 N pz 383 -0.126849 38 N pz + 485 0.126849 47 N pz 499 -0.126849 48 N pz + 423 0.124163 42 C pz 437 -0.124163 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.759870D-01 Symmetry=b2u + MO Center= 2.0D-09, -4.5D-10, 1.1D-22, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153503 29 C py 290 0.153503 30 C py + 568 0.153503 55 C py 582 0.153503 56 C py + 304 -0.149323 31 C py 318 -0.149323 32 C py + 540 -0.149323 53 C py 554 -0.149323 54 C py + 230 -0.128338 24 C py 244 -0.128338 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.755618D-01 Symmetry=b3u + MO Center= 2.2D-10, -1.6D-10, 1.4D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196205 3 C py 22 -0.196205 4 C py + 836 -0.196205 81 C py 850 0.196205 82 C py + 114 -0.113032 14 C py 128 0.113032 15 C py + 730 0.113032 70 C py 744 -0.113032 71 C py + 142 0.102948 16 C py 156 -0.102948 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.754802D-01 Symmetry=ag + MO Center= 1.1D-10, 7.6D-13, 1.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.194070 3 C py 22 -0.194070 4 C py + 836 0.194070 81 C py 850 -0.194070 82 C py + 114 -0.112882 14 C py 128 0.112882 15 C py + 730 -0.112882 70 C py 744 0.112882 71 C py + 142 0.104155 16 C py 156 -0.104155 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.748835D-01 Symmetry=b1g + MO Center= -1.2D-11, -7.0D-10, 2.7D-22, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.145342 29 C py 290 0.145342 30 C py + 568 -0.145342 55 C py 582 -0.145342 56 C py + 304 -0.143252 31 C py 318 -0.143252 32 C py + 540 0.143252 53 C py 554 0.143252 54 C py + 230 -0.131671 24 C py 244 -0.131671 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.700883D-01 Symmetry=b2u + MO Center= 5.0D-10, 9.2D-11, 4.7D-23, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187078 11 N py 762 0.187078 74 N py + 68 0.132358 9 C py 82 0.132358 10 C py + 776 0.132358 75 C py 790 0.132358 76 C py + 40 -0.122184 7 C py 54 -0.122184 8 C py + 804 -0.122184 77 C py 818 -0.122184 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.700060D-01 Symmetry=b1g + MO Center= 1.1D-11, 5.4D-10, 2.2D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187031 11 N py 762 -0.187031 74 N py + 68 0.132330 9 C py 82 0.132330 10 C py + 776 -0.132330 75 C py 790 -0.132330 76 C py + 40 -0.122205 7 C py 54 -0.122205 8 C py + 804 0.122205 77 C py 818 0.122205 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.642285D-01 Symmetry=au + MO Center= 6.9D-10, -1.8D-11, 3.7D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.198983 37 N pz 379 -0.198983 38 N pz + 481 -0.198983 47 N pz 495 0.198983 48 N pz + 337 0.129386 35 C pz 351 -0.129386 36 C pz + 509 -0.129386 49 C pz 523 0.129386 50 C pz + 369 0.123955 37 N pz 383 -0.123955 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.593115D-01 Symmetry=b1g + MO Center= 1.7D-12, 1.5D-10, 3.9D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173622 3 C px 21 -0.173622 4 C px + 835 0.173622 81 C px 849 -0.173622 82 C px + 39 -0.146753 7 C px 53 0.146753 8 C px + 803 -0.146753 77 C px 817 0.146753 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.593114D-01 Symmetry=b2u + MO Center= -1.1D-11, 7.2D-11, 5.0D-23, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173618 3 C px 21 -0.173618 4 C px + 835 -0.173618 81 C px 849 0.173618 82 C px + 39 -0.146743 7 C px 53 0.146743 8 C px + 803 0.146743 77 C px 817 -0.146743 78 C px + 40 0.120817 7 C py 54 0.120817 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.378548D-01 Symmetry=b3g + MO Center= -6.0D-10, -4.6D-14, -2.2D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.127648 9 C pz 83 -0.127648 10 C pz + 777 0.127648 75 C pz 791 -0.127648 76 C pz + 277 -0.123036 29 C pz 291 0.123036 30 C pz + 569 -0.123036 55 C pz 583 0.123036 56 C pz + 115 0.108903 14 C pz 129 -0.108903 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.335821D-01 Symmetry=b1g + MO Center= -1.6D-12, 2.9D-12, -1.3D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.272115 37 N py 378 0.272115 38 N py + 480 -0.272115 47 N py 494 -0.272115 48 N py + 368 0.201648 37 N py 382 0.201648 38 N py + 484 -0.201648 47 N py 498 -0.201648 48 N py + 394 0.120716 39 C s 408 -0.120716 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.315668D-01 Symmetry=au + MO Center= 5.0D-16, -3.5D-17, -6.0D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.133778 37 N pz 379 -0.133778 38 N pz + 481 -0.133778 47 N pz 495 0.133778 48 N pz + 69 0.131532 9 C pz 83 -0.131532 10 C pz + 777 -0.131532 75 C pz 791 0.131532 76 C pz + 231 -0.106177 24 C pz 245 0.106177 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.310084D-01 Symmetry=b2u + MO Center= 4.9D-11, -4.2D-12, 5.4D-23, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.273714 37 N py 378 0.273714 38 N py + 480 0.273714 47 N py 494 0.273714 48 N py + 368 0.199151 37 N py 382 0.199151 38 N py + 484 0.199151 47 N py 498 0.199151 48 N py + 338 0.121053 35 C s 352 -0.121053 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.229767D-01 Symmetry=b1u + MO Center= -5.6D-16, -3.1D-17, -1.5D-14, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 -0.160688 35 C pz 351 -0.160688 36 C pz + 509 -0.160688 49 C pz 523 -0.160688 50 C pz + 263 0.149285 28 N pz 597 0.149285 57 N pz + 423 0.142709 42 C pz 437 0.142709 43 C pz + 365 -0.113445 37 N pz 379 -0.113445 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.974601D-01 Symmetry=ag + MO Center= -7.2D-12, -3.1D-13, -1.6D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.324178 28 N px 595 -0.324178 57 N px + 265 0.241733 28 N px 599 -0.241733 57 N px + 338 -0.149290 35 C s 352 -0.149290 36 C s + 510 -0.149290 49 C s 524 -0.149290 50 C s + 364 0.126703 37 N py 378 -0.126703 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.948748D-01 Symmetry=b3u + MO Center= -1.2D-10, 1.6D-11, -2.4D-24, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.321475 28 N px 595 0.321475 57 N px + 265 0.240957 28 N px 599 0.240957 57 N px + 338 -0.142636 35 C s 352 -0.142636 36 C s + 510 0.142636 49 C s 524 0.142636 50 C s + 364 0.128921 37 N py 378 -0.128921 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.861165D-01 Symmetry=b2g + MO Center= -1.4D-12, 1.6D-11, -1.9D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.144785 14 C pz 129 0.144785 15 C pz + 231 -0.145163 24 C pz 245 -0.145163 25 C pz + 615 0.145163 60 C pz 629 0.145163 61 C pz + 731 -0.144785 70 C pz 745 -0.144785 71 C pz + 69 0.109172 9 C pz 83 0.109172 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.840726D-01 Symmetry=b3g + MO Center= -3.5D-11, -2.9D-13, -7.1D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.133525 31 C pz 319 -0.133525 32 C pz + 541 0.133525 53 C pz 555 -0.133525 54 C pz + 41 0.129603 7 C pz 55 -0.129603 8 C pz + 805 0.129603 77 C pz 819 -0.129603 78 C pz + 69 0.122961 9 C pz 83 -0.122961 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.823389D-01 Symmetry=b1u + MO Center= 1.2D-15, 2.3D-17, -1.2D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.160884 28 N pz 597 0.160884 57 N pz + 231 -0.138662 24 C pz 245 -0.138662 25 C pz + 615 -0.138662 60 C pz 629 -0.138662 61 C pz + 115 0.135584 14 C pz 129 0.135584 15 C pz + 731 0.135584 70 C pz 745 0.135584 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.753629D-01 Symmetry=au + MO Center= -2.2D-16, -1.5D-16, 1.8D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.129393 7 C pz 55 -0.129393 8 C pz + 305 0.128750 31 C pz 319 -0.128750 32 C pz + 541 -0.128750 53 C pz 555 0.128750 54 C pz + 805 -0.129393 77 C pz 819 0.129393 78 C pz + 277 0.126685 29 C pz 291 -0.126685 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.725914D-01 Symmetry=b3u + MO Center= -2.1D-11, 3.7D-12, 1.1D-22, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349110 11 N px 761 0.349110 74 N px + 99 0.252260 11 N px 765 0.252260 74 N px + 98 0.151576 11 N s 764 -0.151576 74 N s + 39 -0.121587 7 C px 53 -0.121587 8 C px + 803 -0.121587 77 C px 817 -0.121587 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.725898D-01 Symmetry=ag + MO Center= -2.3D-11, -1.1D-12, -4.6D-15, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349099 11 N px 761 -0.349099 74 N px + 99 0.252202 11 N px 765 -0.252202 74 N px + 98 0.151617 11 N s 764 0.151617 74 N s + 39 -0.121586 7 C px 53 -0.121586 8 C px + 803 0.121586 77 C px 817 0.121586 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.697434D-01 Symmetry=b2g + MO Center= -1.6D-15, -2.1D-13, -4.3D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.189401 20 N pz 189 0.189401 21 N pz + 671 -0.189401 64 N pz 685 -0.189401 65 N pz + 143 -0.168995 16 C pz 157 -0.168995 17 C pz + 703 0.168995 68 C pz 717 0.168995 69 C pz + 203 -0.164146 22 C pz 217 -0.164146 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.692134D-01 Symmetry=b1u + MO Center= -1.2D-16, 1.4D-16, 7.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.191811 20 N pz 189 0.191811 21 N pz + 671 0.191811 64 N pz 685 0.191811 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158312 22 C pz 217 -0.158312 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.683129D-01 Symmetry=b3g + MO Center= 2.7D-13, 4.1D-14, 6.0D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.196037 20 N pz 189 -0.196037 21 N pz + 671 0.196037 64 N pz 685 -0.196037 65 N pz + 143 -0.167757 16 C pz 157 0.167757 17 C pz + 703 -0.167757 68 C pz 717 0.167757 69 C pz + 203 -0.165498 22 C pz 217 0.165498 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.679571D-01 Symmetry=au + MO Center= 4.5D-11, 1.3D-11, 7.3D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.206287 20 N pz 189 -0.206287 21 N pz + 671 -0.206287 64 N pz 685 0.206287 65 N pz + 179 0.164069 20 N pz 193 -0.164069 21 N pz + 675 -0.164069 64 N pz 689 0.164069 65 N pz + 143 -0.155804 16 C pz 157 0.155804 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.480393D-01 Symmetry=b3u + MO Center= -2.4D-12, 3.4D-12, -3.4D-23, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.214544 37 N py 378 -0.214544 38 N py + 480 -0.214544 47 N py 494 0.214544 48 N py + 368 0.170930 37 N py 382 -0.170930 38 N py + 484 -0.170930 47 N py 498 0.170930 48 N py + 336 -0.161394 35 C py 350 0.161394 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.474155D-01 Symmetry=ag + MO Center= 2.4D-11, -5.9D-13, 1.2D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.211301 37 N py 378 -0.211301 38 N py + 480 0.211301 47 N py 494 -0.211301 48 N py + 368 0.169688 37 N py 382 -0.169688 38 N py + 484 0.169688 47 N py 498 -0.169688 48 N py + 336 -0.154258 35 C py 350 0.154258 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.416113D-01 Symmetry=b2g + MO Center= -8.0D-14, -1.3D-11, -4.6D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.247036 11 N pz 763 0.247036 74 N pz + 9 0.225783 3 C pz 23 0.225783 4 C pz + 837 -0.225783 81 C pz 851 -0.225783 82 C pz + 101 -0.186519 11 N pz 767 0.186519 74 N pz + 13 0.167336 3 C pz 27 0.167336 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.413308D-01 Symmetry=b1u + MO Center= -2.9D-15, -2.4D-17, -1.2D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.252027 11 N pz 763 0.252027 74 N pz + 9 -0.226899 3 C pz 23 -0.226899 4 C pz + 837 -0.226899 81 C pz 851 -0.226899 82 C pz + 101 0.190134 11 N pz 767 0.190134 74 N pz + 13 -0.168363 3 C pz 27 -0.168363 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.354947D-01 Symmetry=b2g + MO Center= -4.5D-14, 3.3D-12, -4.4D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.222202 39 C pz 407 0.222202 40 C pz + 453 -0.222202 45 C pz 467 -0.222202 46 C pz + 337 -0.177905 35 C pz 351 -0.177905 36 C pz + 509 0.177905 49 C pz 523 0.177905 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.243283D-01 Symmetry=b3g + MO Center= -1.9D-10, -2.7D-11, -3.5D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 423 0.275351 42 C pz 437 -0.275351 43 C pz + 427 0.209724 42 C pz 441 -0.209724 43 C pz + 365 -0.137336 37 N pz 379 0.137336 38 N pz + 481 -0.137336 47 N pz 495 0.137336 48 N pz + 393 0.104229 39 C pz 407 -0.104229 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.655040D-01 Symmetry=b1u + MO Center= -2.2D-16, 2.6D-11, -9.7D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.167513 29 C pz 291 0.167513 30 C pz + 569 0.167513 55 C pz 583 0.167513 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155349 9 C pz 83 0.155349 10 C pz + 777 0.155349 75 C pz 791 0.155349 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.651094D-01 Symmetry=b2g + MO Center= -1.6D-13, 1.1D-12, 3.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.168446 29 C pz 291 0.168446 30 C pz + 569 -0.168446 55 C pz 583 -0.168446 56 C pz + 69 0.156094 9 C pz 83 0.156094 10 C pz + 777 -0.156094 75 C pz 791 -0.156094 76 C pz + 263 -0.150643 28 N pz 597 0.150643 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.619849D-01 Symmetry=au + MO Center= 9.9D-11, 1.2D-16, 9.1D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.147528 7 C pz 55 -0.147528 8 C pz + 805 -0.147528 77 C pz 819 0.147528 78 C pz + 115 -0.142010 14 C pz 129 0.142010 15 C pz + 731 0.142010 70 C pz 745 -0.142010 71 C pz + 305 -0.138049 31 C pz 319 0.138049 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.547039D-01 Symmetry=b3g + MO Center= -1.4D-13, -1.8D-13, 1.5D-15, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.139683 7 C pz 55 -0.139683 8 C pz + 805 0.139683 77 C pz 819 -0.139683 78 C pz + 115 -0.137498 14 C pz 129 0.137498 15 C pz + 305 -0.137485 31 C pz 319 0.137485 32 C pz + 541 -0.137485 53 C pz 555 0.137485 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.493400D-02 Symmetry=b1u + MO Center= -8.9D-16, -1.9D-13, 6.6D-15, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.185956 28 N pz 597 0.185956 57 N pz + 267 0.184569 28 N pz 601 0.184569 57 N pz + 365 0.151836 37 N pz 379 0.151836 38 N pz + 481 0.151836 47 N pz 495 0.151836 48 N pz + 427 -0.144843 42 C pz 441 -0.144843 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.285335D-02 Symmetry=b2g + MO Center= 5.8D-15, -2.0D-14, -1.8D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149679 28 N pz 601 -0.149679 57 N pz + 263 0.148909 28 N pz 597 -0.148909 57 N pz + 73 0.143736 9 C pz 87 0.143736 10 C pz + 781 -0.143736 75 C pz 795 -0.143736 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-3.944879D-02 Symmetry=au + MO Center= 1.3D-12, 1.9D-16, -4.2D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123988 20 N pz 193 -0.123988 21 N pz + 675 -0.123988 64 N pz 689 0.123988 65 N pz + 305 0.120606 31 C pz 319 -0.120606 32 C pz + 541 -0.120606 53 C pz 555 0.120606 54 C pz + 309 0.115599 31 C pz 323 -0.115599 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.034213D-02 Symmetry=b3g + MO Center= 5.8D-13, 5.0D-15, -1.3D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.137328 31 C pz 309 0.136900 31 C pz + 319 -0.137328 32 C pz 323 -0.136900 32 C pz + 541 0.137328 53 C pz 545 0.136900 53 C pz + 555 -0.137328 54 C pz 559 -0.136900 54 C pz + 179 0.130514 20 N pz 193 -0.130514 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.744836D-02 Symmetry=b1u + MO Center= 0.0D+00, -1.2D-12, 1.5D-15, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.152845 42 C pz 441 -0.152845 43 C pz + 369 0.149000 37 N pz 383 0.149000 38 N pz + 423 -0.149286 42 C pz 437 -0.149286 43 C pz + 485 0.149000 47 N pz 499 0.149000 48 N pz + 365 0.144572 37 N pz 379 0.144572 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.094193D-02 Symmetry=b2g + MO Center= -2.1D-13, -4.7D-12, -1.1D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.265920 37 N pz 383 0.265920 38 N pz + 485 -0.265920 47 N pz 499 -0.265920 48 N pz + 365 0.249515 37 N pz 379 0.249515 38 N pz + 481 -0.249515 47 N pz 495 -0.249515 48 N pz + 341 -0.143103 35 C pz 355 -0.143103 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.751124D-02 Symmetry=au + MO Center= -9.6D-13, -5.9D-17, 8.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.197409 39 C pz 411 -0.197409 40 C pz + 457 -0.197409 45 C pz 471 0.197409 46 C pz + 393 0.173601 39 C pz 407 -0.173601 40 C pz + 453 -0.173601 45 C pz 467 0.173601 46 C pz + 341 -0.162925 35 C pz 355 0.162925 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.770941D-02 Symmetry=b3g + MO Center= -4.7D-12, -9.8D-15, 2.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.163796 22 C pz 221 0.163796 23 C pz + 647 -0.163796 62 C pz 661 0.163796 63 C pz + 147 0.154504 16 C pz 161 -0.154504 17 C pz + 707 0.154504 68 C pz 721 -0.154504 69 C pz + 13 0.151750 3 C pz 27 -0.151750 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.931858D-02 Symmetry=au + MO Center= -1.5D-12, 6.4D-17, 1.8D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.247815 39 C pz 411 -0.247815 40 C pz + 457 -0.247815 45 C pz 471 0.247815 46 C pz + 393 0.207737 39 C pz 407 -0.207737 40 C pz + 453 -0.207737 45 C pz 467 0.207737 46 C pz + 309 0.173442 31 C pz 323 -0.173442 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.269158D-02 Symmetry=b1u + MO Center= 1.3D-10, -1.6D-11, 3.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.451477 42 C pz 441 0.451477 43 C pz + 423 0.296500 42 C pz 437 0.296500 43 C pz + 397 -0.272209 39 C pz 411 -0.272209 40 C pz + 457 -0.272209 45 C pz 471 -0.272209 46 C pz + 393 -0.191234 39 C pz 407 -0.191234 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.256491D-01 Symmetry=b1u + MO Center= 0.0D+00, -3.2D-13, 1.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.204369 24 C pz 249 0.204369 25 C pz + 619 0.204369 60 C pz 633 0.204369 61 C pz + 119 0.202504 14 C pz 133 0.202504 15 C pz + 735 0.202504 70 C pz 749 0.202504 71 C pz + 179 -0.194070 20 N pz 193 -0.194070 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.258505D-01 Symmetry=b2g + MO Center= -1.2D-10, 1.3D-12, -3.9D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.204350 14 C pz 133 0.204350 15 C pz + 235 0.205265 24 C pz 249 0.205265 25 C pz + 619 -0.205265 60 C pz 633 -0.205265 61 C pz + 735 -0.204350 70 C pz 749 -0.204350 71 C pz + 179 -0.195295 20 N pz 193 -0.195295 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.532786D-01 Symmetry=b1u + MO Center= 6.8D-09, -1.7D-09, 5.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.292921 22 C pz 221 -0.292921 23 C pz + 647 -0.292921 62 C pz 661 -0.292921 63 C pz + 147 0.290965 16 C pz 161 0.290965 17 C pz + 707 0.290965 68 C pz 721 0.290965 69 C pz + 143 0.170927 16 C pz 157 0.170927 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.534587D-01 Symmetry=b2g + MO Center= -6.8D-09, -5.7D-10, 5.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.294114 22 C pz 221 -0.294114 23 C pz + 647 0.294114 62 C pz 661 0.294114 63 C pz + 147 0.290439 16 C pz 161 0.290439 17 C pz + 707 -0.290439 68 C pz 721 -0.290439 69 C pz + 203 -0.171797 22 C pz 217 -0.171797 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.537740D-01 Symmetry=b3g + MO Center= 8.3D-10, 1.3D-09, 8.8D-12, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.320884 3 C pz 27 -0.320884 4 C pz + 841 0.320884 81 C pz 855 -0.320884 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177316 14 C pz 133 -0.177316 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.588041D-01 Symmetry=au + MO Center= -8.2D-10, 3.5D-10, 1.5D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.358251 3 C pz 27 -0.358251 4 C pz + 841 -0.358251 81 C pz 855 0.358251 82 C pz + 9 0.214086 3 C pz 23 -0.214086 4 C pz + 837 -0.214086 81 C pz 851 0.214086 82 C pz + 147 -0.202198 16 C pz 161 0.202198 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.694813D-01 Symmetry=b3g + MO Center= 5.9D-10, 3.3D-10, 1.3D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.251065 22 C pz 221 -0.251065 23 C pz + 647 0.251065 62 C pz 661 -0.251065 63 C pz + 147 -0.219571 16 C pz 161 0.219571 17 C pz + 707 -0.219571 68 C pz 721 0.219571 69 C pz + 341 -0.215659 35 C pz 355 0.215659 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.770678D-01 Symmetry=ag + MO Center= -2.4D-14, 1.0D-13, -3.0D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.486732 18 H s 170 0.486732 19 H s + 696 0.486732 66 H s 698 0.486732 67 H s + 34 0.351425 5 H s 36 0.351425 6 H s + 830 0.351425 79 H s 832 0.351425 80 H s + 176 -0.334952 20 N s 190 -0.334952 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.771348D-01 Symmetry=b3u + MO Center= 1.9D-14, -1.0D-12, 2.2D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.483026 18 H s 170 0.483026 19 H s + 696 -0.483026 66 H s 698 -0.483026 67 H s + 34 0.354505 5 H s 36 0.354505 6 H s + 830 -0.354505 79 H s 832 -0.354505 80 H s + 176 -0.333139 20 N s 190 -0.333139 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.912814D-01 Symmetry=au + MO Center= -2.0D-09, 3.0D-10, 3.2D-12, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.328762 24 C pz 249 -0.328762 25 C pz + 619 -0.328762 60 C pz 633 0.328762 61 C pz + 207 -0.288968 22 C pz 221 0.288968 23 C pz + 647 0.288968 62 C pz 661 -0.288968 63 C pz + 281 -0.261766 29 C pz 295 0.261766 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.952795D-01 Symmetry=ag + MO Center= 6.7D-12, 1.9D-12, 1.8D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.470741 5 H s 36 0.470741 6 H s + 830 0.470741 79 H s 832 0.470741 80 H s + 418 -0.425517 41 H s 448 -0.425517 44 H s + 168 -0.416642 18 H s 170 -0.416642 19 H s + 696 -0.416642 66 H s 698 -0.416642 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.979285D-01 Symmetry=b3u + MO Center= -6.4D-13, 1.7D-14, -3.6D-15, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.586257 5 H s 36 0.586257 6 H s + 830 -0.586257 79 H s 832 -0.586257 80 H s + 168 -0.469040 18 H s 170 -0.469040 19 H s + 696 0.469040 66 H s 698 0.469040 67 H s + 70 -0.444963 9 C s 84 -0.444963 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.991025D-01 Symmetry=b2u + MO Center= -3.6D-14, 7.6D-13, 3.2D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.510270 5 H s 36 -0.510270 6 H s + 830 0.510270 79 H s 832 -0.510270 80 H s + 330 0.482281 33 H s 332 -0.482281 34 H s + 534 0.482281 51 H s 536 -0.482281 52 H s + 108 0.450041 12 H s 110 -0.450041 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.992396D-01 Symmetry=b1g + MO Center= 3.4D-13, 1.7D-12, 1.3D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.514410 5 H s 36 -0.514410 6 H s + 830 -0.514410 79 H s 832 0.514410 80 H s + 330 0.477647 33 H s 332 -0.477647 34 H s + 534 -0.477647 51 H s 536 0.477647 52 H s + 108 0.453333 12 H s 110 -0.453333 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.056364D-01 Symmetry=ag + MO Center= -1.9D-12, 1.4D-13, -1.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.665030 41 H s 448 0.665030 44 H s + 34 0.461209 5 H s 36 0.461209 6 H s + 830 0.461209 79 H s 832 0.461209 80 H s + 330 -0.430204 33 H s 332 -0.430204 34 H s + 534 -0.430204 51 H s 536 -0.430204 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.107630D-01 Symmetry=b3g + MO Center= 1.3D-09, 9.0D-11, -2.5D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.236872 29 C pz 295 -0.236872 30 C pz + 573 0.236872 55 C pz 587 -0.236872 56 C pz + 235 -0.213582 24 C pz 249 0.213582 25 C pz + 619 -0.213582 60 C pz 633 0.213582 61 C pz + 309 -0.210553 31 C pz 323 0.210553 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.114607D-01 Symmetry=b3u + MO Center= 1.1D-12, -2.9D-12, -9.0D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 330 0.735420 33 H s 332 0.735420 34 H s + 534 -0.735420 51 H s 536 -0.735420 52 H s + 279 -0.401628 29 C px 293 -0.401628 30 C px + 571 -0.401628 55 C px 585 -0.401628 56 C px + 256 0.396247 26 H s 258 0.396247 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.183014D-01 Symmetry=ag + MO Center= -4.9D-13, 8.1D-15, -2.7D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.876159 41 H s 448 0.876159 44 H s + 330 0.516689 33 H s 332 0.516689 34 H s + 534 0.516689 51 H s 536 0.516689 52 H s + 424 -0.499615 42 C s 438 -0.499615 43 C s + 426 0.481725 42 C py 440 -0.481725 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.188399D-01 Symmetry=au + MO Center= -4.1D-14, 2.9D-11, 3.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.335050 9 C pz 87 -0.335050 10 C pz + 781 -0.335050 75 C pz 795 0.335050 76 C pz + 119 -0.310067 14 C pz 133 0.310067 15 C pz + 735 0.310067 70 C pz 749 -0.310067 71 C pz + 45 -0.299584 7 C pz 59 0.299584 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.227220D-01 Symmetry=b3g + MO Center= 2.2D-10, 1.4D-12, -1.3D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.270116 9 C pz 87 -0.270116 10 C pz + 781 0.270116 75 C pz 795 -0.270116 76 C pz + 119 -0.257667 14 C pz 133 0.257667 15 C pz + 735 -0.257667 70 C pz 749 0.257667 71 C pz + 45 -0.234126 7 C pz 59 0.234126 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.258559D-01 Symmetry=b2u + MO Center= 3.0D-12, 2.6D-12, 2.6D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.883309 41 H s 448 -0.883309 44 H s + 426 0.859713 42 C py 440 0.859713 43 C py + 34 -0.594804 5 H s 36 0.594804 6 H s + 830 -0.594804 79 H s 832 0.594804 80 H s + 330 0.554075 33 H s 332 -0.554075 34 H s + + Vector 225 Occ=0.000000D+00 E= 2.275106D-01 Symmetry=b1g + MO Center= 1.4D-12, -5.4D-13, 1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697832 5 H s 36 -0.697832 6 H s + 830 -0.697832 79 H s 832 0.697832 80 H s + 330 -0.567386 33 H s 332 0.567386 34 H s + 534 0.567386 51 H s 536 -0.567386 52 H s + 256 -0.474699 26 H s 258 0.474699 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.310143D-01 Symmetry=b2u + MO Center= 6.2D-12, 7.5D-12, -1.8D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 1.372076 41 H s 448 -1.372076 44 H s + 426 1.299268 42 C py 440 1.299268 43 C py + 395 -0.774958 39 C px 409 0.774958 40 C px + 455 0.774958 45 C px 469 -0.774958 46 C px + 394 -0.620765 39 C s 408 0.620765 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.343375D-01 Symmetry=b1u + MO Center= 7.4D-14, -1.4D-11, 3.4D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.358968 7 C pz 59 0.358968 8 C pz + 809 0.358968 77 C pz 823 0.358968 78 C pz + 73 -0.335221 9 C pz 87 -0.335221 10 C pz + 781 -0.335221 75 C pz 795 -0.335221 76 C pz + 101 -0.310902 11 N pz 767 -0.310902 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.343637D-01 Symmetry=b2g + MO Center= 8.0D-13, -2.0D-11, -5.7D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.361635 7 C pz 59 0.361635 8 C pz + 809 -0.361635 77 C pz 823 -0.361635 78 C pz + 73 -0.338177 9 C pz 87 -0.338177 10 C pz + 781 0.338177 75 C pz 795 0.338177 76 C pz + 101 -0.313285 11 N pz 767 0.313285 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.348878D-01 Symmetry=b3u + MO Center= 2.0D-12, -3.4D-13, 2.2D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.705269 12 H s 110 0.705269 13 H s + 756 -0.705269 72 H s 758 -0.705269 73 H s + 2 -0.609232 1 H s 4 -0.609232 2 H s + 862 0.609232 83 H s 864 0.609232 84 H s + 144 -0.539858 16 C s 158 -0.539858 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.352697D-01 Symmetry=ag + MO Center= 3.8D-13, 8.1D-15, 2.1D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.708617 12 H s 110 0.708617 13 H s + 756 0.708617 72 H s 758 0.708617 73 H s + 2 -0.601454 1 H s 4 -0.601454 2 H s + 862 -0.601454 83 H s 864 -0.601454 84 H s + 144 -0.551166 16 C s 158 -0.551166 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.364966D-01 Symmetry=b1g + MO Center= -1.6D-13, -5.3D-13, 2.5D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.684691 12 H s 110 -0.684691 13 H s + 756 -0.684691 72 H s 758 0.684691 73 H s + 144 -0.580663 16 C s 158 0.580663 17 C s + 704 0.580663 68 C s 718 -0.580663 69 C s + 330 -0.556143 33 H s 332 0.556143 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.367639D-01 Symmetry=b1u + MO Center= 8.7D-12, -2.1D-11, 7.3D-14, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.351515 31 C pz 323 -0.351515 32 C pz + 545 -0.351515 53 C pz 559 -0.351515 54 C pz + 281 0.337004 29 C pz 295 0.337004 30 C pz + 573 0.337004 55 C pz 587 0.337004 56 C pz + 267 0.297575 28 N pz 601 0.297575 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.370118D-01 Symmetry=b2u + MO Center= -1.8D-13, 1.0D-12, -1.2D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.657712 12 H s 110 -0.657712 13 H s + 756 0.657712 72 H s 758 -0.657712 73 H s + 144 -0.551555 16 C s 158 0.551555 17 C s + 704 -0.551555 68 C s 718 0.551555 69 C s + 330 -0.546644 33 H s 332 0.546644 34 H s + + Vector 234 Occ=0.000000D+00 E= 2.371820D-01 Symmetry=b2g + MO Center= 5.2D-12, -9.4D-11, 4.6D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.355099 31 C pz 323 -0.355099 32 C pz + 545 0.355099 53 C pz 559 0.355099 54 C pz + 281 0.338536 29 C pz 295 0.338536 30 C pz + 573 -0.338536 55 C pz 587 -0.338536 56 C pz + 267 0.300133 28 N pz 601 -0.300133 57 N pz + + Vector 235 Occ=0.000000D+00 E= 2.539016D-01 Symmetry=b3u + MO Center= -2.2D-14, 9.5D-13, 1.7D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.789959 26 H s 258 0.789959 27 H s + 608 -0.789959 58 H s 610 -0.789959 59 H s + 204 -0.588327 22 C s 218 -0.588327 23 C s + 644 0.588327 62 C s 658 0.588327 63 C s + 2 0.483208 1 H s 4 0.483208 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.543069D-01 Symmetry=ag + MO Center= 4.4D-13, 6.2D-13, 1.8D-14, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.776609 26 H s 258 0.776609 27 H s + 608 0.776609 58 H s 610 0.776609 59 H s + 204 -0.600940 22 C s 218 -0.600940 23 C s + 644 -0.600940 62 C s 658 -0.600940 63 C s + 2 0.487401 1 H s 4 0.487401 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.603060D-01 Symmetry=au + MO Center= -6.8D-11, 2.4D-14, 9.6D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410291 35 C pz 355 -0.410291 36 C pz + 513 -0.410291 49 C pz 527 0.410291 50 C pz + 369 -0.264046 37 N pz 383 0.264046 38 N pz + 485 0.264046 47 N pz 499 -0.264046 48 N pz + 309 -0.255944 31 C pz 323 0.255944 32 C pz + + Vector 238 Occ=0.000000D+00 E= 2.605623D-01 Symmetry=b2u + MO Center= -6.0D-13, 2.2D-13, -3.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.750937 26 H s 258 -0.750937 27 H s + 608 0.750937 58 H s 610 -0.750937 59 H s + 2 0.729522 1 H s 4 -0.729522 2 H s + 862 0.729522 83 H s 864 -0.729522 84 H s + 11 0.540397 3 C px 25 -0.540397 4 C px + + Vector 239 Occ=0.000000D+00 E= 2.608518D-01 Symmetry=b1g + MO Center= 1.3D-12, -1.2D-13, 2.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.747650 26 H s 258 -0.747650 27 H s + 608 -0.747650 58 H s 610 0.747650 59 H s + 2 0.743897 1 H s 4 -0.743897 2 H s + 862 -0.743897 83 H s 864 0.743897 84 H s + 11 0.546964 3 C px 25 -0.546964 4 C px + + Vector 240 Occ=0.000000D+00 E= 2.667427D-01 Symmetry=b3u + MO Center= -3.0D-12, 2.0D-12, -1.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.813172 12 H s 110 0.813172 13 H s + 756 -0.813172 72 H s 758 -0.813172 73 H s + 256 -0.563189 26 H s 258 -0.563189 27 H s + 608 0.563189 58 H s 610 0.563189 59 H s + 10 -0.533792 3 C s 24 -0.533792 4 C s + + Vector 241 Occ=0.000000D+00 E= 2.670199D-01 Symmetry=ag + MO Center= 2.2D-12, 4.2D-13, -1.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.800733 12 H s 110 0.800733 13 H s + 756 0.800733 72 H s 758 0.800733 73 H s + 256 -0.622532 26 H s 258 -0.622532 27 H s + 608 -0.622532 58 H s 610 -0.622532 59 H s + 10 -0.516143 3 C s 24 -0.516143 4 C s + + Vector 242 Occ=0.000000D+00 E= 2.683139D-01 Symmetry=b3u + MO Center= 6.9D-12, 9.6D-13, 1.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.880725 37 N s 380 0.880725 38 N s + 482 -0.880725 47 N s 496 -0.880725 48 N s + 232 -0.629094 24 C s 246 -0.629094 25 C s + 616 0.629094 60 C s 630 0.629094 61 C s + 339 -0.498240 35 C px 353 -0.498240 36 C px + + Vector 243 Occ=0.000000D+00 E= 2.728556D-01 Symmetry=b2u + MO Center= 3.5D-12, -8.6D-13, -2.2D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813097 1 H s 4 -0.813097 2 H s + 862 0.813097 83 H s 864 -0.813097 84 H s + 12 0.534012 3 C py 26 0.534012 4 C py + 840 0.534012 81 C py 854 0.534012 82 C py + 108 0.528710 12 H s 110 -0.528710 13 H s + + Vector 244 Occ=0.000000D+00 E= 2.729971D-01 Symmetry=b1g + MO Center= 9.6D-13, -4.9D-13, -3.2D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799416 1 H s 4 -0.799416 2 H s + 862 -0.799416 83 H s 864 0.799416 84 H s + 108 0.540373 12 H s 110 -0.540373 13 H s + 756 -0.540373 72 H s 758 0.540373 73 H s + 12 0.532507 3 C py 26 0.532507 4 C py + + Vector 245 Occ=0.000000D+00 E= 2.830893D-01 Symmetry=ag + MO Center= -9.8D-12, -1.6D-12, -2.7D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.011941 37 N s 380 1.011941 38 N s + 482 1.011941 47 N s 496 1.011941 48 N s + 232 -0.773190 24 C s 246 -0.773190 25 C s + 616 -0.773190 60 C s 630 -0.773190 61 C s + 418 -0.758015 41 H s 448 -0.758015 44 H s + + Vector 246 Occ=0.000000D+00 E= 2.954973D-01 Symmetry=b1g + MO Center= -2.2D-13, 1.8D-12, 6.8D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.820448 24 C s 246 -0.820448 25 C s + 616 -0.820448 60 C s 630 0.820448 61 C s + 116 0.751581 14 C s 130 -0.751581 15 C s + 732 -0.751581 70 C s 746 0.751581 71 C s + 394 0.747425 39 C s 408 -0.747425 40 C s + + Vector 247 Occ=0.000000D+00 E= 2.964257D-01 Symmetry=b2u + MO Center= 3.5D-12, -2.5D-14, 6.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.840090 14 C s 130 -0.840090 15 C s + 732 0.840090 70 C s 746 -0.840090 71 C s + 232 0.771930 24 C s 246 -0.771930 25 C s + 616 0.771930 60 C s 630 -0.771930 61 C s + 176 -0.643020 20 N s 190 0.643020 21 N s + + Vector 248 Occ=0.000000D+00 E= 3.023918D-01 Symmetry=b3g + MO Center= 1.2D-12, 1.1D-11, -9.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470294 39 C pz 411 -0.470294 40 C pz + 457 0.470294 45 C pz 471 -0.470294 46 C pz + 427 -0.464678 42 C pz 441 0.464678 43 C pz + 393 0.301124 39 C pz 407 -0.301124 40 C pz + 453 0.301124 45 C pz 467 -0.301124 46 C pz + + Vector 249 Occ=0.000000D+00 E= 3.048357D-01 Symmetry=b3u + MO Center= 9.6D-13, -6.9D-14, -1.8D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092785 7 C s 56 1.092785 8 C s + 806 -1.092785 77 C s 820 -1.092785 78 C s + 116 -0.966660 14 C s 130 -0.966660 15 C s + 732 0.966660 70 C s 746 0.966660 71 C s + 145 -0.571797 16 C px 159 -0.571797 17 C px + + Vector 250 Occ=0.000000D+00 E= 3.055861D-01 Symmetry=ag + MO Center= 2.0D-11, 1.6D-13, -1.9D-13, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127814 7 C s 56 1.127814 8 C s + 806 1.127814 77 C s 820 1.127814 78 C s + 116 -1.031781 14 C s 130 -1.031781 15 C s + 732 -1.031781 70 C s 746 -1.031781 71 C s + 72 -0.571617 9 C py 86 0.571617 10 C py + + Vector 251 Occ=0.000000D+00 E= 3.085883D-01 Symmetry=b1g + MO Center= -5.4D-12, -2.3D-12, -8.4D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.913539 14 C s 130 -0.913539 15 C s + 732 -0.913539 70 C s 746 0.913539 71 C s + 394 -0.802651 39 C s 408 0.802651 40 C s + 454 0.802651 45 C s 468 -0.802651 46 C s + 425 -0.627867 42 C px 439 0.627867 43 C px + + Vector 252 Occ=0.000000D+00 E= 3.114569D-01 Symmetry=b2u + MO Center= -8.9D-13, -1.9D-14, 1.1D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849303 24 C s 246 -0.849303 25 C s + 616 0.849303 60 C s 630 -0.849303 61 C s + 116 -0.751118 14 C s 130 0.751118 15 C s + 732 -0.751118 70 C s 746 0.751118 71 C s + 205 -0.659068 22 C px 219 0.659068 23 C px + + Vector 253 Occ=0.000000D+00 E= 3.130433D-01 Symmetry=b3u + MO Center= -2.1D-12, -2.3D-13, 1.7D-14, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759818 31 C s 320 0.759818 32 C s + 542 -0.759818 53 C s 556 -0.759818 54 C s + 232 -0.645535 24 C s 246 -0.645535 25 C s + 616 0.645535 60 C s 630 0.645535 61 C s + 176 0.538815 20 N s 190 0.538815 21 N s + + Vector 254 Occ=0.000000D+00 E= 3.147931D-01 Symmetry=ag + MO Center= 8.5D-12, -1.5D-13, 6.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.730704 31 C s 320 0.730704 32 C s + 542 0.730704 53 C s 556 0.730704 54 C s + 232 -0.555969 24 C s 246 -0.555969 25 C s + 616 -0.555969 60 C s 630 -0.555969 61 C s + 366 -0.504122 37 N s 380 -0.504122 38 N s + + Vector 255 Occ=0.000000D+00 E= 3.173010D-01 Symmetry=b1g + MO Center= 1.3D-12, -2.8D-12, 6.9D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.848875 42 C px 439 -0.848875 43 C px + 232 -0.709611 24 C s 246 0.709611 25 C s + 616 0.709611 60 C s 630 -0.709611 61 C s + 394 0.705458 39 C s 408 -0.705458 40 C s + 454 -0.705458 45 C s 468 0.705458 46 C s + + Vector 256 Occ=0.000000D+00 E= 3.225366D-01 Symmetry=b2u + MO Center= -1.8D-13, -1.4D-12, 9.6D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590948 7 C s 56 -0.590948 8 C s + 806 0.590948 77 C s 820 -0.590948 78 C s + 71 0.560200 9 C px 85 -0.560200 10 C px + 278 -0.558154 29 C s 292 0.558154 30 C s + 570 -0.558154 55 C s 584 0.558154 56 C s + + Vector 257 Occ=0.000000D+00 E= 3.345364D-01 Symmetry=b1g + MO Center= 9.4D-13, 2.4D-12, -3.5D-14, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.708357 3 C py 26 0.708357 4 C py + 204 0.711708 22 C s 218 -0.711708 23 C s + 644 -0.711708 62 C s 658 0.711708 63 C s + 840 -0.708357 81 C py 854 -0.708357 82 C py + 42 0.657341 7 C s 56 -0.657341 8 C s + + Vector 258 Occ=0.000000D+00 E= 3.349752D-01 Symmetry=b2u + MO Center= 1.0D-11, 1.6D-12, -2.3D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716441 22 C s 218 -0.716441 23 C s + 644 0.716441 62 C s 658 -0.716441 63 C s + 176 -0.625914 20 N s 190 0.625914 21 N s + 672 -0.625914 64 N s 686 0.625914 65 N s + 338 0.591225 35 C s 352 -0.591225 36 C s + + Vector 259 Occ=0.000000D+00 E= 3.351807D-01 Symmetry=ag + MO Center= 1.3D-12, 1.1D-12, 5.3D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798686 42 C s 438 0.798686 43 C s + 394 -0.579753 39 C s 408 -0.579753 40 C s + 454 -0.579753 45 C s 468 -0.579753 46 C s + 338 -0.547219 35 C s 352 -0.547219 36 C s + 510 -0.547219 49 C s 524 -0.547219 50 C s + + Vector 260 Occ=0.000000D+00 E= 3.399904D-01 Symmetry=b3u + MO Center= -8.3D-14, -2.8D-13, 7.0D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.647211 9 C s 84 0.647211 10 C s + 778 -0.647211 75 C s 792 -0.647211 76 C s + 116 -0.633870 14 C s 130 -0.633870 15 C s + 732 0.633870 70 C s 746 0.633870 71 C s + 232 -0.535914 24 C s 246 -0.535914 25 C s + + Vector 261 Occ=0.000000D+00 E= 3.465588D-01 Symmetry=ag + MO Center= -3.2D-13, 6.9D-13, -8.4D-14, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.871178 11 N s 764 0.871178 74 N s + 116 0.672912 14 C s 130 0.672912 15 C s + 732 0.672912 70 C s 746 0.672912 71 C s + 70 -0.580365 9 C s 84 -0.580365 10 C s + 778 -0.580365 75 C s 792 -0.580365 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.482814D-01 Symmetry=b1g + MO Center= -2.5D-13, -3.5D-12, -1.7D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.100015 42 C px 439 -1.100015 43 C px + 394 0.814883 39 C s 408 -0.814883 40 C s + 454 -0.814883 45 C s 468 0.814883 46 C s + 395 0.633795 39 C px 409 -0.633795 40 C px + 455 0.633795 45 C px 469 -0.633795 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.501537D-01 Symmetry=b3u + MO Center= -1.5D-12, 4.5D-12, 1.9D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.860601 28 N s 598 0.860601 57 N s + 98 0.810023 11 N s 764 -0.810023 74 N s + 307 -0.530421 31 C px 321 -0.530421 32 C px + 543 -0.530421 53 C px 557 -0.530421 54 C px + 330 -0.491635 33 H s 332 -0.491635 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.610962D-01 Symmetry=b2u + MO Center= -5.6D-13, -1.8D-12, -5.4D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.014749 35 C s 352 -1.014749 36 C s + 510 1.014749 49 C s 524 -1.014749 50 C s + 232 -0.620372 24 C s 246 0.620372 25 C s + 616 -0.620372 60 C s 630 0.620372 61 C s + 396 -0.598049 39 C py 410 -0.598049 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.652796D-01 Symmetry=b3u + MO Center= -7.7D-13, -7.7D-13, 2.2D-14, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015481 7 C s 56 1.015481 8 C s + 806 -1.015481 77 C s 820 -1.015481 78 C s + 232 -0.861737 24 C s 246 -0.861737 25 C s + 616 0.861737 60 C s 630 0.861737 61 C s + 116 -0.734256 14 C s 130 -0.734256 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.667128D-01 Symmetry=ag + MO Center= -4.1D-12, -4.2D-13, -8.8D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015791 7 C s 56 1.015791 8 C s + 806 1.015791 77 C s 820 1.015791 78 C s + 232 -0.890019 24 C s 246 -0.890019 25 C s + 616 -0.890019 60 C s 630 -0.890019 61 C s + 116 -0.727120 14 C s 130 -0.727120 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.693800D-01 Symmetry=b2u + MO Center= -2.3D-12, 3.3D-12, 4.1D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.706651 14 C px 131 -0.706651 15 C px + 733 -0.706651 70 C px 747 0.706651 71 C px + 176 -0.651191 20 N s 190 0.651191 21 N s + 672 -0.651191 64 N s 686 0.651191 65 N s + 12 0.619685 3 C py 26 0.619685 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.708291D-01 Symmetry=b1g + MO Center= -4.5D-13, 1.2D-12, 1.1D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708880 18 H s 170 -0.708880 19 H s + 696 -0.708880 66 H s 698 0.708880 67 H s + 425 0.628627 42 C px 439 -0.628627 43 C px + 279 -0.492860 29 C px 293 0.492860 30 C px + 571 -0.492860 55 C px 585 0.492860 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.810479D-01 Symmetry=b1g + MO Center= -1.8D-12, 5.8D-13, 1.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032846 24 C s 246 -1.032846 25 C s + 616 -1.032846 60 C s 630 1.032846 61 C s + 204 -0.611847 22 C s 218 0.611847 23 C s + 308 0.613792 31 C py 322 0.613792 32 C py + 544 -0.613792 53 C py 558 -0.613792 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.946118D-01 Symmetry=ag + MO Center= 9.7D-12, 1.5D-12, -1.4D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.791122 28 N s 598 1.791122 57 N s + 308 -1.136239 31 C py 322 1.136239 32 C py + 544 -1.136239 53 C py 558 1.136239 54 C py + 98 -0.932467 11 N s 764 -0.932467 74 N s + 306 -0.873190 31 C s 320 -0.873190 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.957625D-01 Symmetry=b3u + MO Center= -8.2D-12, -1.4D-13, -8.8D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.052767 39 C s 408 1.052767 40 C s + 454 -1.052767 45 C s 468 -1.052767 46 C s + 425 0.913429 42 C px 439 0.913429 43 C px + 98 -0.892222 11 N s 764 0.892222 74 N s + 264 0.863287 28 N s 598 -0.863287 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.970079D-01 Symmetry=b2u + MO Center= 8.2D-13, -4.6D-13, -6.5D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.008569 14 C s 130 -1.008569 15 C s + 732 1.008569 70 C s 746 -1.008569 71 C s + 338 0.898745 35 C s 352 -0.898745 36 C s + 510 0.898745 49 C s 524 -0.898745 50 C s + 144 -0.804237 16 C s 158 0.804237 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.040371D-01 Symmetry=b3u + MO Center= 1.3D-13, 1.2D-12, 1.8D-17, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.963731 28 N s 598 -1.963731 57 N s + 306 -1.022725 31 C s 320 -1.022725 32 C s + 542 1.022725 53 C s 556 1.022725 54 C s + 308 -0.991945 31 C py 322 0.991945 32 C py + 544 0.991945 53 C py 558 -0.991945 54 C py + + Vector 274 Occ=0.000000D+00 E= 4.043218D-01 Symmetry=ag + MO Center= 4.2D-12, 5.7D-12, -4.8D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.658614 28 N s 598 1.658614 57 N s + 98 1.076046 11 N s 764 1.076046 74 N s + 42 -1.021207 7 C s 56 -1.021207 8 C s + 806 -1.021207 77 C s 820 -1.021207 78 C s + 232 -1.005369 24 C s 246 -1.005369 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.083972D-01 Symmetry=b1g + MO Center= 8.1D-12, 2.4D-14, 2.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.079205 16 C s 158 1.079205 17 C s + 704 1.079205 68 C s 718 -1.079205 69 C s + 116 1.059578 14 C s 130 -1.059578 15 C s + 732 -1.059578 70 C s 746 1.059578 71 C s + 338 0.976320 35 C s 352 -0.976320 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.104948D-01 Symmetry=b3u + MO Center= -1.7D-13, 2.9D-12, -2.4D-16, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.337808 42 C px 439 1.337808 43 C px + 394 1.196722 39 C s 408 1.196722 40 C s + 454 -1.196722 45 C s 468 -1.196722 46 C s + 366 -0.958797 37 N s 380 -0.958797 38 N s + 482 0.958797 47 N s 496 0.958797 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.185180D-01 Symmetry=ag + MO Center= 5.0D-09, 8.8D-09, 1.1D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006668 42 C py 440 -1.006668 43 C py + 424 0.802690 42 C s 438 0.802690 43 C s + 395 -0.755689 39 C px 409 -0.755689 40 C px + 455 0.755689 45 C px 469 0.755689 46 C px + 418 0.724754 41 H s 448 0.724754 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.189675D-01 Symmetry=b2u + MO Center= -2.6D-12, -8.5D-09, -1.1D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.229022 35 C px 353 -1.229022 36 C px + 366 -1.233844 37 N s 380 1.233844 38 N s + 482 -1.233844 47 N s 496 1.233844 48 N s + 511 -1.229022 49 C px 525 1.229022 50 C px + 204 -1.016337 22 C s 218 1.016337 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.349195D-01 Symmetry=b3u + MO Center= -4.5D-09, 4.7D-12, -4.8D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.416146 28 N s 598 -1.416146 57 N s + 308 -1.353360 31 C py 322 1.353360 32 C py + 544 1.353360 53 C py 558 -1.353360 54 C py + 233 -1.155015 24 C px 247 -1.155015 25 C px + 617 -1.155015 60 C px 631 -1.155015 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.375429D-01 Symmetry=b1g + MO Center= 2.7D-13, -1.5D-12, -1.9D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952989 37 N s 380 -1.952989 38 N s + 482 -1.952989 47 N s 496 1.952989 48 N s + 339 -1.619743 35 C px 353 1.619743 36 C px + 511 -1.619743 49 C px 525 1.619743 50 C px + 278 -1.174449 29 C s 292 1.174449 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.397516D-01 Symmetry=b2u + MO Center= 2.1D-12, -4.8D-10, 5.9D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.326092 42 C s 438 -1.326092 43 C s + 278 1.175647 29 C s 292 -1.175647 30 C s + 570 1.175647 55 C s 584 -1.175647 56 C s + 366 -1.133377 37 N s 380 1.133377 38 N s + 482 -1.133377 47 N s 496 1.133377 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.481192D-01 Symmetry=ag + MO Center= 3.9D-13, -3.6D-12, 3.1D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.029736 24 C px 247 1.029736 25 C px + 617 -1.029736 60 C px 631 -1.029736 61 C px + 308 0.881571 31 C py 322 -0.881571 32 C py + 544 0.881571 53 C py 558 -0.881571 54 C py + 117 0.849995 14 C px 131 0.849995 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.615443D-01 Symmetry=b2u + MO Center= 5.2D-12, -1.4D-11, -1.7D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.776505 42 C s 438 -1.776505 43 C s + 339 1.381347 35 C px 353 -1.381347 36 C px + 511 -1.381347 49 C px 525 1.381347 50 C px + 366 -1.318149 37 N s 380 1.318149 38 N s + 482 -1.318149 47 N s 496 1.318149 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.666122D-01 Symmetry=b3u + MO Center= -3.2D-10, 2.5D-13, 4.9D-15, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.693786 39 C s 408 1.693786 40 C s + 454 -1.693786 45 C s 468 -1.693786 46 C s + 425 1.358825 42 C px 439 1.358825 43 C px + 338 -0.784312 35 C s 352 -0.784312 36 C s + 510 0.784312 49 C s 524 0.784312 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.699917D-01 Symmetry=b1g + MO Center= -2.2D-13, -2.8D-13, -2.4D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094267 35 C px 353 -1.094267 36 C px + 511 1.094267 49 C px 525 -1.094267 50 C px + 233 0.931225 24 C px 247 -0.931225 25 C px + 617 0.931225 60 C px 631 -0.931225 61 C px + 366 -0.925990 37 N s 380 0.925990 38 N s + + Vector 286 Occ=0.000000D+00 E= 4.766907D-01 Symmetry=ag + MO Center= 1.7D-12, -1.4D-12, -1.5D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.066736 9 C s 84 1.066736 10 C s + 778 1.066736 75 C s 792 1.066736 76 C s + 424 0.940658 42 C s 438 0.940658 43 C s + 306 -0.901928 31 C s 320 -0.901928 32 C s + 542 -0.901928 53 C s 556 -0.901928 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.824455D-01 Symmetry=b2u + MO Center= -1.2D-12, 4.1D-11, 7.1D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.614746 37 N s 380 -1.614746 38 N s + 482 1.614746 47 N s 496 -1.614746 48 N s + 424 -1.408913 42 C s 438 1.408913 43 C s + 306 -1.338359 31 C s 320 1.338359 32 C s + 542 -1.338359 53 C s 556 1.338359 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.831863D-01 Symmetry=b1g + MO Center= 6.2D-12, -4.8D-12, -1.4D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.148742 35 C s 352 1.148742 36 C s + 510 1.148742 49 C s 524 -1.148742 50 C s + 306 -1.073224 31 C s 320 1.073224 32 C s + 542 1.073224 53 C s 556 -1.073224 54 C s + 70 1.058674 9 C s 84 -1.058674 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.849584D-01 Symmetry=b3u + MO Center= 1.3D-10, 4.8D-13, 1.9D-15, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.324347 9 C s 84 1.324347 10 C s + 778 -1.324347 75 C s 792 -1.324347 76 C s + 394 -1.119990 39 C s 408 -1.119990 40 C s + 454 1.119990 45 C s 468 1.119990 46 C s + 117 0.979690 14 C px 131 0.979690 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.849790D-01 Symmetry=ag + MO Center= -2.0D-12, -4.8D-13, -2.6D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.140230 42 C s 438 1.140230 43 C s + 116 0.880274 14 C s 130 0.880274 15 C s + 732 0.880274 70 C s 746 0.880274 71 C s + 70 -0.848091 9 C s 84 -0.848091 10 C s + 778 -0.848091 75 C s 792 -0.848091 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.993461D-01 Symmetry=b1g + MO Center= 3.7D-12, -1.5D-13, -1.4D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.075155 42 C px 439 -1.075155 43 C px + 395 1.050602 39 C px 409 -1.050602 40 C px + 455 1.050602 45 C px 469 -1.050602 46 C px + 306 -0.915787 31 C s 320 0.915787 32 C s + 542 0.915787 53 C s 556 -0.915787 54 C s + + Vector 292 Occ=0.000000D+00 E= 4.994341D-01 Symmetry=b3u + MO Center= 1.2D-10, -8.5D-13, -3.4D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.658375 29 C s 292 1.658375 30 C s + 570 -1.658375 55 C s 584 -1.658375 56 C s + 308 1.294437 31 C py 322 -1.294437 32 C py + 544 -1.294437 53 C py 558 1.294437 54 C py + 98 -1.266426 11 N s 764 1.266426 74 N s + + Vector 293 Occ=0.000000D+00 E= 5.032137D-01 Symmetry=b2u + MO Center= 2.0D-12, -2.7D-10, -2.1D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.145613 35 C s 352 -1.145613 36 C s + 510 1.145613 49 C s 524 -1.145613 50 C s + 10 0.857932 3 C s 24 -0.857932 4 C s + 838 0.857932 81 C s 852 -0.857932 82 C s + 233 -0.816992 24 C px 247 0.816992 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.043959D-01 Symmetry=ag + MO Center= -5.2D-13, 1.2D-12, -4.3D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.549161 29 C s 292 1.549161 30 C s + 570 1.549161 55 C s 584 1.549161 56 C s + 308 1.409667 31 C py 322 -1.409667 32 C py + 544 1.409667 53 C py 558 -1.409667 54 C py + 264 -1.173378 28 N s 598 -1.173378 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.188834D-01 Symmetry=b2u + MO Center= -8.0D-13, 1.9D-10, -4.2D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.089964 22 C px 219 -1.089964 23 C px + 645 -1.089964 62 C px 659 1.089964 63 C px + 145 1.071205 16 C px 159 -1.071205 17 C px + 705 -1.071205 68 C px 719 1.071205 69 C px + 234 0.818019 24 C py 248 0.818019 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.193174D-01 Symmetry=b1g + MO Center= -3.7D-13, -7.1D-14, -4.2D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162490 22 C px 219 -1.162490 23 C px + 645 1.162490 62 C px 659 -1.162490 63 C px + 145 1.123989 16 C px 159 -1.123989 17 C px + 705 1.123989 68 C px 719 -1.123989 69 C px + 234 0.817924 24 C py 248 0.817924 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.280991D-01 Symmetry=ag + MO Center= -1.1D-11, -2.0D-12, 1.9D-13, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.593722 24 C px 247 1.593722 25 C px + 617 -1.593722 60 C px 631 -1.593722 61 C px + 279 1.397298 29 C px 293 1.397298 30 C px + 571 -1.397298 55 C px 585 -1.397298 56 C px + 264 -1.329996 28 N s 598 -1.329996 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.292548D-01 Symmetry=b2u + MO Center= -1.5D-12, 1.2D-10, -3.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.373655 14 C px 131 1.373655 15 C px + 733 1.373655 70 C px 747 -1.373655 71 C px + 72 1.315002 9 C py 86 1.315002 10 C py + 780 1.315002 75 C py 794 1.315002 76 C py + 44 1.195326 7 C py 58 1.195326 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.300959D-01 Symmetry=b1g + MO Center= 5.5D-13, -2.2D-12, -3.9D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.353330 14 C px 131 1.353330 15 C px + 733 -1.353330 70 C px 747 1.353330 71 C px + 72 1.332329 9 C py 86 1.332329 10 C py + 780 -1.332329 75 C py 794 -1.332329 76 C py + 44 1.255835 7 C py 58 1.255835 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.306935D-01 Symmetry=b3u + MO Center= -9.5D-12, -4.0D-13, -1.5D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356636 11 N s 764 -1.356636 74 N s + 205 1.172006 22 C px 219 1.172006 23 C px + 645 1.172006 62 C px 659 1.172006 63 C px + 116 -1.061714 14 C s 130 -1.061714 15 C s + 732 1.061714 70 C s 746 1.061714 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.310934D-01 Symmetry=ag + MO Center= 2.2D-12, 5.8D-13, -1.1D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.255547 11 N s 764 1.255547 74 N s + 205 1.154027 22 C px 219 1.154027 23 C px + 645 -1.154027 62 C px 659 -1.154027 63 C px + 116 -1.102916 14 C s 130 -1.102916 15 C s + 732 -1.102916 70 C s 746 -1.102916 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.388768D-01 Symmetry=b3u + MO Center= -4.0D-10, 1.6D-12, 1.0D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604689 24 C px 247 1.604689 25 C px + 617 1.604689 60 C px 631 1.604689 61 C px + 279 1.435185 29 C px 293 1.435185 30 C px + 571 1.435185 55 C px 585 1.435185 56 C px + 176 1.236465 20 N s 190 1.236465 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.456813D-01 Symmetry=b1g + MO Center= -8.6D-13, -2.4D-14, -6.4D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626946 3 C py 26 1.626946 4 C py + 840 -1.626946 81 C py 854 -1.626946 82 C py + 10 1.452190 3 C s 24 -1.452190 4 C s + 838 -1.452190 81 C s 852 1.452190 82 C s + 44 -1.172219 7 C py 58 -1.172219 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.464305D-01 Symmetry=b2u + MO Center= 6.1D-14, 8.5D-11, 3.7D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658868 3 C py 26 1.658868 4 C py + 840 1.658868 81 C py 854 1.658868 82 C py + 10 1.522489 3 C s 24 -1.522489 4 C s + 838 1.522489 81 C s 852 -1.522489 82 C s + 44 -1.184701 7 C py 58 -1.184701 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.658373D-01 Symmetry=b1g + MO Center= 5.1D-12, 2.8D-13, -1.5D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.745891 35 C py 354 1.745891 36 C py + 512 -1.745891 49 C py 526 -1.745891 50 C py + 308 -1.527848 31 C py 322 -1.527848 32 C py + 544 1.527848 53 C py 558 1.527848 54 C py + 425 -1.443336 42 C px 439 1.443336 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.672499D-01 Symmetry=b1u + MO Center= 3.3D-14, -4.4D-14, 7.3D-14, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364264 39 C pz 407 0.364264 40 C pz + 453 0.364264 45 C pz 467 0.364264 46 C pz + 423 0.284588 42 C pz 437 0.284588 43 C pz + 397 -0.274984 39 C pz 411 -0.274984 40 C pz + 457 -0.274984 45 C pz 471 -0.274984 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.714955D-01 Symmetry=b2u + MO Center= -1.6D-12, -4.0D-12, 1.4D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.251908 35 C py 354 2.251908 36 C py + 512 2.251908 49 C py 526 2.251908 50 C py + 308 -1.341775 31 C py 322 -1.341775 32 C py + 544 -1.341775 53 C py 558 -1.341775 54 C py + 266 -1.198728 28 N py 600 -1.198728 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.804783D-01 Symmetry=b2g + MO Center= 5.0D-13, 2.3D-14, -1.2D-14, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.290130 35 C pz 351 0.290130 36 C pz + 509 -0.290130 49 C pz 523 -0.290130 50 C pz + 341 -0.227997 35 C pz 355 -0.227997 36 C pz + 513 0.227997 49 C pz 527 0.227997 50 C pz + 277 0.222300 29 C pz 291 0.222300 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.817316D-01 Symmetry=b2u + MO Center= 1.2D-12, -3.3D-11, 3.4D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.458299 29 C s 292 -1.458299 30 C s + 570 1.458299 55 C s 584 -1.458299 56 C s + 307 1.267042 31 C px 321 -1.267042 32 C px + 543 -1.267042 53 C px 557 1.267042 54 C px + 42 1.045942 7 C s 56 -1.045942 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.820795D-01 Symmetry=b1g + MO Center= -1.1D-12, -4.1D-13, 3.8D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.342623 29 C s 292 -1.342623 30 C s + 570 -1.342623 55 C s 584 1.342623 56 C s + 307 1.298762 31 C px 321 -1.298762 32 C px + 543 1.298762 53 C px 557 -1.298762 54 C px + 42 1.118029 7 C s 56 -1.118029 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.878754D-01 Symmetry=b1u + MO Center= -4.5D-13, -1.5D-13, -1.1D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187747 9 C pz 83 0.187747 10 C pz + 777 0.187747 75 C pz 791 0.187747 76 C pz + 277 0.186415 29 C pz 291 0.186415 30 C pz + 569 0.186415 55 C pz 583 0.186415 56 C pz + 73 -0.162537 9 C pz 87 -0.162537 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.938683D-01 Symmetry=ag + MO Center= 5.1D-13, 9.1D-13, 2.9D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.565482 29 C s 292 1.565482 30 C s + 570 1.565482 55 C s 584 1.565482 56 C s + 144 1.529513 16 C s 158 1.529513 17 C s + 704 1.529513 68 C s 718 1.529513 69 C s + 204 -1.377285 22 C s 218 -1.377285 23 C s + + Vector 313 Occ=0.000000D+00 E= 5.940305D-01 Symmetry=b2g + MO Center= 2.5D-13, -3.0D-14, -9.9D-15, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267647 9 C pz 83 0.267647 10 C pz + 777 -0.267647 75 C pz 791 -0.267647 76 C pz + 73 -0.236643 9 C pz 87 -0.236643 10 C pz + 781 0.236643 75 C pz 795 0.236643 76 C pz + 9 0.190747 3 C pz 23 0.190747 4 C pz + + Vector 314 Occ=0.000000D+00 E= 5.943203D-01 Symmetry=b3u + MO Center= -7.8D-12, -5.4D-12, 2.6D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.570161 29 C s 292 1.570161 30 C s + 570 -1.570161 55 C s 584 -1.570161 56 C s + 144 1.559591 16 C s 158 1.559591 17 C s + 704 -1.559591 68 C s 718 -1.559591 69 C s + 204 -1.410599 22 C s 218 -1.410599 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.950319D-01 Symmetry=b3g + MO Center= 7.7D-13, 4.5D-14, 3.5D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212883 29 C pz 291 -0.212883 30 C pz + 569 0.212883 55 C pz 583 -0.212883 56 C pz + 203 0.209338 22 C pz 217 -0.209338 23 C pz + 643 0.209338 62 C pz 657 -0.209338 63 C pz + 143 0.203032 16 C pz 157 -0.203032 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.950868D-01 Symmetry=au + MO Center= 1.1D-13, 1.0D-15, -5.8D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211811 29 C pz 291 -0.211811 30 C pz + 569 -0.211811 55 C pz 583 0.211811 56 C pz + 203 0.209485 22 C pz 217 -0.209485 23 C pz + 643 -0.209485 62 C pz 657 0.209485 63 C pz + 143 0.203837 16 C pz 157 -0.203837 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.982936D-01 Symmetry=b2u + MO Center= -7.6D-13, -1.5D-11, 5.5D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.729756 42 C s 438 -2.729756 43 C s + 395 -2.078866 39 C px 409 2.078866 40 C px + 455 2.078866 45 C px 469 -2.078866 46 C px + 426 1.963925 42 C py 440 1.963925 43 C py + 394 -1.802237 39 C s 408 1.802237 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.996469D-01 Symmetry=b1u + MO Center= 7.3D-15, -4.1D-14, -4.3D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.227002 9 C pz 83 0.227002 10 C pz + 777 0.227002 75 C pz 791 0.227002 76 C pz + 73 -0.205678 9 C pz 87 -0.205678 10 C pz + 781 -0.205678 75 C pz 795 -0.205678 76 C pz + 305 -0.198886 31 C pz 319 -0.198886 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.030701D-01 Symmetry=ag + MO Center= 1.0D-12, -8.0D-13, -7.7D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.897659 7 C py 58 -0.897659 8 C py + 808 0.897659 77 C py 822 -0.897659 78 C py + 98 -0.786929 11 N s 764 -0.786929 74 N s + 70 0.601419 9 C s 84 0.601419 10 C s + 778 0.601419 75 C s 792 0.601419 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.031544D-01 Symmetry=b3u + MO Center= -2.6D-11, 2.6D-13, -1.4D-14, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.977066 7 C py 58 -0.977066 8 C py + 808 -0.977066 77 C py 822 0.977066 78 C py + 98 -0.840381 11 N s 764 0.840381 74 N s + 70 0.699097 9 C s 84 0.699097 10 C s + 778 -0.699097 75 C s 792 -0.699097 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.046024D-01 Symmetry=b1g + MO Center= 1.1D-12, -5.7D-13, 2.5D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.812760 14 C px 131 -1.812760 15 C px + 733 1.812760 70 C px 747 -1.812760 71 C px + 10 -1.561411 3 C s 24 1.561411 4 C s + 838 1.561411 81 C s 852 -1.561411 82 C s + 233 -1.497182 24 C px 247 1.497182 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.099534D-01 Symmetry=b2u + MO Center= -1.8D-12, 2.0D-11, 1.9D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.588941 42 C s 438 -2.588941 43 C s + 395 -2.049282 39 C px 409 2.049282 40 C px + 455 2.049282 45 C px 469 -2.049282 46 C px + 426 1.914619 42 C py 440 1.914619 43 C py + 10 1.698863 3 C s 24 -1.698863 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.125408D-01 Symmetry=ag + MO Center= -5.7D-14, 2.8D-13, -1.0D-14, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.917595 39 C s 408 0.917595 40 C s + 454 0.917595 45 C s 468 0.917595 46 C s + 308 -0.561121 31 C py 322 0.561121 32 C py + 544 -0.561121 53 C py 558 0.561121 54 C py + 278 -0.530488 29 C s 292 -0.530488 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.155513D-01 Symmetry=b2g + MO Center= 1.3D-12, 1.2D-13, -8.2D-15, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218956 3 C pz 23 0.218956 4 C pz + 837 -0.218956 81 C pz 851 -0.218956 82 C pz + 203 -0.207099 22 C pz 217 -0.207099 23 C pz + 643 0.207099 62 C pz 657 0.207099 63 C pz + 231 -0.192257 24 C pz 245 -0.192257 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.178471D-01 Symmetry=b3g + MO Center= 3.4D-13, 2.3D-13, 1.5D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282949 9 C pz 83 -0.282949 10 C pz + 277 -0.282666 29 C pz 291 0.282666 30 C pz + 569 -0.282666 55 C pz 583 0.282666 56 C pz + 777 0.282949 75 C pz 791 -0.282949 76 C pz + 281 0.277228 29 C pz 295 -0.277228 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.181442D-01 Symmetry=au + MO Center= 5.5D-13, 1.4D-13, 1.7D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284706 9 C pz 83 -0.284706 10 C pz + 277 -0.284948 29 C pz 291 0.284948 30 C pz + 569 0.284948 55 C pz 583 -0.284948 56 C pz + 777 -0.284706 75 C pz 791 0.284706 76 C pz + 281 0.279242 29 C pz 295 -0.279242 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.199562D-01 Symmetry=b1g + MO Center= -3.6D-12, -4.9D-14, -5.0D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.266267 35 C px 353 -1.266267 36 C px + 511 1.266267 49 C px 525 -1.266267 50 C px + 116 1.137812 14 C s 130 -1.137812 15 C s + 732 -1.137812 70 C s 746 1.137812 71 C s + 10 1.129367 3 C s 24 -1.129367 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.233771D-01 Symmetry=b1u + MO Center= -5.2D-10, -1.0D-11, -1.3D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230879 22 C pz 217 -0.230879 23 C pz + 643 -0.230879 62 C pz 657 -0.230879 63 C pz + 9 0.229076 3 C pz 23 0.229076 4 C pz + 837 0.229076 81 C pz 851 0.229076 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.292765D-01 Symmetry=ag + MO Center= -2.3D-12, -3.6D-12, 5.4D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.045736 9 C s 84 1.045736 10 C s + 778 1.045736 75 C s 792 1.045736 76 C s + 117 0.888618 14 C px 131 0.888618 15 C px + 733 -0.888618 70 C px 747 -0.888618 71 C px + 176 -0.813019 20 N s 190 -0.813019 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.295841D-01 Symmetry=b3u + MO Center= 2.4D-11, 2.2D-14, 4.4D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.942881 9 C s 84 0.942881 10 C s + 778 -0.942881 75 C s 792 -0.942881 76 C s + 117 0.818771 14 C px 131 0.818771 15 C px + 733 0.818771 70 C px 747 0.818771 71 C px + 176 -0.747054 20 N s 190 -0.747054 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.330714D-01 Symmetry=b2u + MO Center= -3.6D-12, 4.1D-11, -2.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.459602 42 C s 438 -2.459602 43 C s + 426 1.960999 42 C py 440 1.960999 43 C py + 395 -1.933067 39 C px 409 1.933067 40 C px + 455 1.933067 45 C px 469 -1.933067 46 C px + 394 -1.816987 39 C s 408 1.816987 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.389807D-01 Symmetry=b2g + MO Center= 5.4D-10, 1.5D-13, 9.0D-15, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249121 31 C pz 323 0.249121 32 C pz + 545 -0.249121 53 C pz 559 -0.249121 54 C pz + 143 0.234900 16 C pz 157 0.234900 17 C pz + 703 -0.234900 68 C pz 717 -0.234900 69 C pz + 147 -0.224164 16 C pz 161 -0.224164 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.390294D-01 Symmetry=b3u + MO Center= 5.5D-13, -1.9D-13, 3.8D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.445805 42 C px 435 0.445805 43 C px + 70 0.394129 9 C s 84 0.394129 10 C s + 778 -0.394129 75 C s 792 -0.394129 76 C s + 425 -0.358525 42 C px 439 -0.358525 43 C px + 338 -0.333973 35 C s 352 -0.333973 36 C s + + Vector 334 Occ=0.000000D+00 E= 6.391305D-01 Symmetry=b1g + MO Center= 3.2D-12, -4.7D-13, 1.1D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.533860 39 C py 410 1.533860 40 C py + 456 -1.533860 45 C py 470 -1.533860 46 C py + 425 -1.280138 42 C px 439 1.280138 43 C px + 144 1.143741 16 C s 158 -1.143741 17 C s + 704 -1.143741 68 C s 718 1.143741 69 C s + + Vector 335 Occ=0.000000D+00 E= 6.506777D-01 Symmetry=ag + MO Center= 4.3D-09, -3.5D-09, -8.0D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469630 22 C s 218 0.469630 23 C s + 644 0.469630 62 C s 658 0.469630 63 C s + 205 -0.404515 22 C px 219 -0.404515 23 C px + 645 0.404515 62 C px 659 0.404515 63 C px + 144 -0.347443 16 C s 158 -0.347443 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.511447D-01 Symmetry=b3g + MO Center= -5.7D-09, 3.2D-10, 2.7D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.379415 42 C pz 441 -0.379415 43 C pz + 423 -0.331184 42 C pz 437 0.331184 43 C pz + 203 0.226573 22 C pz 217 -0.226573 23 C pz + 643 0.226573 62 C pz 657 -0.226573 63 C pz + 207 -0.209856 22 C pz 221 0.209856 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.524664D-01 Symmetry=b1g + MO Center= 7.2D-13, -6.0D-13, -1.8D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.564018 42 C px 439 -0.564018 43 C px + 396 -0.532116 39 C py 410 -0.532116 40 C py + 456 0.532116 45 C py 470 0.532116 46 C py + 44 0.491041 7 C py 58 0.491041 8 C py + 808 -0.491041 77 C py 822 -0.491041 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.536997D-01 Symmetry=b1u + MO Center= -4.5D-14, -1.2D-10, 1.7D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314498 42 C pz 441 0.314498 43 C pz + 423 -0.263434 42 C pz 437 -0.263434 43 C pz + 147 -0.229673 16 C pz 161 -0.229673 17 C pz + 707 -0.229673 68 C pz 721 -0.229673 69 C pz + 341 -0.224631 35 C pz 355 -0.224631 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.539060D-01 Symmetry=b2u + MO Center= 4.8D-13, 5.2D-09, -3.1D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.576417 29 C s 292 -0.576417 30 C s + 570 0.576417 55 C s 584 -0.576417 56 C s + 424 -0.520093 42 C s 438 0.520093 43 C s + 144 0.482012 16 C s 158 -0.482012 17 C s + 704 0.482012 68 C s 718 -0.482012 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.541333D-01 Symmetry=au + MO Center= 5.7D-09, 8.3D-15, -4.6D-15, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255775 22 C pz 217 -0.255775 23 C pz + 643 -0.255775 62 C pz 657 0.255775 63 C pz + 207 -0.237584 22 C pz 221 0.237584 23 C pz + 647 0.237584 62 C pz 661 -0.237584 63 C pz + 73 0.218934 9 C pz 87 -0.218934 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.544500D-01 Symmetry=b3u + MO Center= 5.1D-09, -8.6D-10, 1.1D-11, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423749 22 C s 218 0.423749 23 C s + 644 -0.423749 62 C s 658 -0.423749 63 C s + 117 -0.327102 14 C px 131 -0.327102 15 C px + 733 -0.327102 70 C px 747 -0.327102 71 C px + 70 -0.324912 9 C s 84 -0.324912 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.579771D-01 Symmetry=ag + MO Center= -9.4D-09, -1.7D-13, -3.3D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.438453 14 C s 130 0.438453 15 C s + 732 0.438453 70 C s 746 0.438453 71 C s + 70 -0.361310 9 C s 84 -0.361310 10 C s + 778 -0.361310 75 C s 792 -0.361310 76 C s + 117 -0.270611 14 C px 131 -0.270611 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.590997D-01 Symmetry=b2u + MO Center= -4.7D-14, -1.7D-09, -5.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670297 39 C s 408 -0.670297 40 C s + 454 0.670297 45 C s 468 -0.670297 46 C s + 424 -0.633981 42 C s 438 0.633981 43 C s + 426 -0.592103 42 C py 440 -0.592103 43 C py + 395 0.462827 39 C px 409 -0.462827 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.617583D-01 Symmetry=b3u + MO Center= -5.3D-10, -8.1D-14, -3.9D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.375176 14 C s 130 0.375176 15 C s + 732 -0.375176 70 C s 746 -0.375176 71 C s + 425 -0.289649 42 C px 439 -0.289649 43 C px + 206 0.280906 22 C py 220 -0.280906 23 C py + 646 -0.280906 62 C py 660 0.280906 63 C py + + Vector 345 Occ=0.000000D+00 E= 6.618755D-01 Symmetry=b3u + MO Center= -9.0D-10, 6.7D-14, 4.7D-15, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.732463 16 C s 158 0.732463 17 C s + 704 -0.732463 68 C s 718 -0.732463 69 C s + 204 -0.518030 22 C s 218 -0.518030 23 C s + 644 0.518030 62 C s 658 0.518030 63 C s + 145 0.395019 16 C px 159 0.395019 17 C px + + Vector 346 Occ=0.000000D+00 E= 6.619849D-01 Symmetry=ag + MO Center= 3.1D-10, -1.8D-13, 9.9D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.629323 16 C s 158 0.629323 17 C s + 704 0.629323 68 C s 718 0.629323 69 C s + 204 -0.453068 22 C s 218 -0.453068 23 C s + 644 -0.453068 62 C s 658 -0.453068 63 C s + 206 -0.425130 22 C py 220 0.425130 23 C py + + Vector 347 Occ=0.000000D+00 E= 6.621405D-01 Symmetry=b3g + MO Center= 1.5D-12, -5.6D-12, -2.7D-14, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.622415 42 C pz 441 -0.622415 43 C pz + 423 -0.543188 42 C pz 437 0.543188 43 C pz + 147 0.170150 16 C pz 161 -0.170150 17 C pz + 707 0.170150 68 C pz 721 -0.170150 69 C pz + 143 -0.167045 16 C pz 157 0.167045 17 C pz + + Vector 348 Occ=0.000000D+00 E= 6.622391D-01 Symmetry=b2g + MO Center= -3.4D-11, -9.7D-14, -9.4D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341546 22 C pz 221 0.341546 23 C pz + 647 -0.341546 62 C pz 661 -0.341546 63 C pz + 9 -0.277166 3 C pz 23 -0.277166 4 C pz + 203 -0.276594 22 C pz 217 -0.276594 23 C pz + 309 -0.276177 31 C pz 323 -0.276177 32 C pz + + Vector 349 Occ=0.000000D+00 E= 6.668357D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.1D-09, 2.0D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.027953 39 C py 410 1.027953 40 C py + 456 -1.027953 45 C py 470 -1.027953 46 C py + 425 -0.873773 42 C px 439 0.873773 43 C px + 204 -0.581739 22 C s 218 0.581739 23 C s + 644 0.581739 62 C s 658 -0.581739 63 C s + + Vector 350 Occ=0.000000D+00 E= 6.669747D-01 Symmetry=b1u + MO Center= -5.9D-14, -2.3D-10, -9.6D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321137 42 C pz 441 -0.321137 43 C pz + 207 0.303024 22 C pz 221 0.303024 23 C pz + 647 0.303024 62 C pz 661 0.303024 63 C pz + 13 0.254920 3 C pz 27 0.254920 4 C pz + 841 0.254920 81 C pz 855 0.254920 82 C pz + + Vector 351 Occ=0.000000D+00 E= 6.742814D-01 Symmetry=b3u + MO Center= -1.1D-07, -1.2D-09, 6.0D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611187 39 C s 408 0.611187 40 C s + 454 -0.611187 45 C s 468 -0.611187 46 C s + 306 -0.487433 31 C s 320 -0.487433 32 C s + 542 0.487433 53 C s 556 0.487433 54 C s + 278 -0.448599 29 C s 292 -0.448599 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.756501D-01 Symmetry=ag + MO Center= 1.1D-07, 1.6D-13, -7.6D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.445701 31 C s 320 0.445701 32 C s + 542 0.445701 53 C s 556 0.445701 54 C s + 144 -0.381817 16 C s 158 -0.381817 17 C s + 704 -0.381817 68 C s 718 -0.381817 69 C s + 204 0.371453 22 C s 218 0.371453 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.782416D-01 Symmetry=b2u + MO Center= -6.4D-14, 1.9D-10, -2.1D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.003218 3 C s 24 -1.003218 4 C s + 838 1.003218 81 C s 852 -1.003218 82 C s + 70 -0.839869 9 C s 84 0.839869 10 C s + 778 -0.839869 75 C s 792 0.839869 76 C s + 204 -0.745662 22 C s 218 0.745662 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.829596D-01 Symmetry=b2g + MO Center= 1.1D-11, -2.4D-14, -4.6D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430073 16 C pz 161 0.430073 17 C pz + 707 -0.430073 68 C pz 721 -0.430073 69 C pz + 45 -0.338722 7 C pz 59 -0.338722 8 C pz + 809 0.338722 77 C pz 823 0.338722 78 C pz + 143 -0.296816 16 C pz 157 -0.296816 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.874083D-01 Symmetry=b1g + MO Center= -8.3D-14, -5.8D-10, -1.0D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.866333 9 C s 84 -0.866333 10 C s + 278 -0.865731 29 C s 292 0.865731 30 C s + 570 0.865731 55 C s 584 -0.865731 56 C s + 778 -0.866333 75 C s 792 0.866333 76 C s + 339 -0.734982 35 C px 353 0.734982 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.876728D-01 Symmetry=b2u + MO Center= -1.2D-12, -4.3D-11, -7.7D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.987746 29 C s 292 0.987746 30 C s + 570 -0.987746 55 C s 584 0.987746 56 C s + 70 0.970528 9 C s 84 -0.970528 10 C s + 778 0.970528 75 C s 792 -0.970528 76 C s + 339 -0.722189 35 C px 353 0.722189 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.895819D-01 Symmetry=b1u + MO Center= 1.4D-13, 1.4D-12, 1.8D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439221 42 C pz 441 0.439221 43 C pz + 147 0.397902 16 C pz 161 0.397902 17 C pz + 707 0.397902 68 C pz 721 0.397902 69 C pz + 309 0.368362 31 C pz 323 0.368362 32 C pz + 545 0.368362 53 C pz 559 0.368362 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.905091D-01 Symmetry=au + MO Center= 1.5D-11, 6.3D-15, 7.5D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415444 24 C pz 249 -0.415444 25 C pz + 619 -0.415444 60 C pz 633 0.415444 61 C pz + 341 -0.378454 35 C pz 355 0.378454 36 C pz + 513 0.378454 49 C pz 527 -0.378454 50 C pz + 119 0.359995 14 C pz 133 -0.359995 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.910998D-01 Symmetry=b1g + MO Center= 1.0D-12, 1.1D-09, -2.3D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.478650 39 C py 410 1.478650 40 C py + 456 -1.478650 45 C py 470 -1.478650 46 C py + 425 -1.331046 42 C px 439 1.331046 43 C px + 10 -1.124065 3 C s 24 1.124065 4 C s + 838 1.124065 81 C s 852 -1.124065 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.923445D-01 Symmetry=b3g + MO Center= -3.4D-10, -5.1D-11, -2.5D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.405174 24 C pz 249 -0.405174 25 C pz + 619 0.405174 60 C pz 633 -0.405174 61 C pz + 119 0.396019 14 C pz 133 -0.396019 15 C pz + 735 0.396019 70 C pz 749 -0.396019 71 C pz + 341 -0.352709 35 C pz 355 0.352709 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.973118D-01 Symmetry=b3u + MO Center= -2.8D-10, -8.9D-13, 3.3D-14, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.729092 28 N s 598 -0.729092 57 N s + 308 -0.562233 31 C py 322 0.562233 32 C py + 544 0.562233 53 C py 558 -0.562233 54 C py + 306 -0.522523 31 C s 320 -0.522523 32 C s + 542 0.522523 53 C s 556 0.522523 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.986193D-01 Symmetry=ag + MO Center= -7.8D-10, 5.8D-13, 1.6D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.612694 22 C s 218 0.612694 23 C s + 644 0.612694 62 C s 658 0.612694 63 C s + 144 -0.548478 16 C s 158 -0.548478 17 C s + 264 -0.547239 28 N s 598 -0.547239 57 N s + 704 -0.548478 68 C s 718 -0.548478 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.028281D-01 Symmetry=b3u + MO Center= -8.7D-11, 4.5D-13, 2.0D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924176 22 C s 218 0.924176 23 C s + 644 -0.924176 62 C s 658 -0.924176 63 C s + 144 -0.824416 16 C s 158 -0.824416 17 C s + 704 0.824416 68 C s 718 0.824416 69 C s + 146 -0.554306 16 C py 160 0.554306 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.049571D-01 Symmetry=au + MO Center= 2.3D-10, -2.1D-14, 2.2D-15, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388475 3 C pz 27 -0.388475 4 C pz + 841 -0.388475 81 C pz 855 0.388475 82 C pz + 207 0.355032 22 C pz 221 -0.355032 23 C pz + 647 -0.355032 62 C pz 661 0.355032 63 C pz + 147 -0.299826 16 C pz 161 0.299826 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.073843D-01 Symmetry=b3g + MO Center= -2.6D-13, 9.4D-13, -4.7D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366831 16 C pz 161 -0.366831 17 C pz + 707 0.366831 68 C pz 721 -0.366831 69 C pz + 207 -0.355606 22 C pz 221 0.355606 23 C pz + 647 -0.355606 62 C pz 661 0.355606 63 C pz + 13 -0.324072 3 C pz 27 0.324072 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.076978D-01 Symmetry=b2u + MO Center= -3.7D-14, -1.6D-10, 3.4D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.079420 22 C s 218 1.079420 23 C s + 644 -1.079420 62 C s 658 1.079420 63 C s + 144 1.005699 16 C s 158 -1.005699 17 C s + 704 1.005699 68 C s 718 -1.005699 69 C s + 205 0.521324 22 C px 219 -0.521324 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.098111D-01 Symmetry=ag + MO Center= -4.8D-10, 1.6D-13, -2.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632074 22 C s 218 -0.632074 23 C s + 644 -0.632074 62 C s 658 -0.632074 63 C s + 144 0.625803 16 C s 158 0.625803 17 C s + 704 0.625803 68 C s 718 0.625803 69 C s + 116 -0.488226 14 C s 130 -0.488226 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.105972D-01 Symmetry=b1g + MO Center= -6.0D-13, 4.9D-10, 5.5D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183118 22 C s 218 1.183118 23 C s + 644 1.183118 62 C s 658 -1.183118 63 C s + 144 1.138650 16 C s 158 -1.138650 17 C s + 704 -1.138650 68 C s 718 1.138650 69 C s + 396 -0.822498 39 C py 410 -0.822498 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.156422D-01 Symmetry=b2u + MO Center= 8.2D-13, -5.1D-11, 3.5D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.488119 3 C s 24 -1.488119 4 C s + 838 1.488119 81 C s 852 -1.488119 82 C s + 11 0.840416 3 C px 25 -0.840416 4 C px + 839 -0.840416 81 C px 853 0.840416 82 C px + 12 0.616809 3 C py 26 0.616809 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.161066D-01 Symmetry=b1g + MO Center= -9.0D-13, -1.8D-10, -5.9D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190499 3 C s 24 -1.190499 4 C s + 838 -1.190499 81 C s 852 1.190499 82 C s + 11 0.694523 3 C px 25 -0.694523 4 C px + 839 0.694523 81 C px 853 -0.694523 82 C px + 396 0.596538 39 C py 410 0.596538 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.174339D-01 Symmetry=b3u + MO Center= -1.9D-10, -1.6D-12, 8.1D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.555225 11 N s 764 -0.555225 74 N s + 264 -0.508167 28 N s 598 0.508167 57 N s + 44 -0.457270 7 C py 58 0.457270 8 C py + 808 0.457270 77 C py 822 -0.457270 78 C py + 278 -0.358191 29 C s 292 -0.358191 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.199167D-01 Symmetry=ag + MO Center= 5.6D-10, 9.4D-13, -1.8D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.453860 11 N s 764 0.453860 74 N s + 424 -0.437149 42 C s 438 -0.437149 43 C s + 44 -0.411062 7 C py 58 0.411062 8 C py + 808 -0.411062 77 C py 822 0.411062 78 C py + 278 -0.314258 29 C s 292 -0.314258 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.230065D-01 Symmetry=b2g + MO Center= 6.4D-14, -1.7D-13, -2.5D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427612 22 C pz 221 0.427612 23 C pz + 647 -0.427612 62 C pz 661 -0.427612 63 C pz + 45 0.420811 7 C pz 59 0.420811 8 C pz + 809 -0.420811 77 C pz 823 -0.420811 78 C pz + 235 -0.389242 24 C pz 249 -0.389242 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.265002D-01 Symmetry=b1u + MO Center= 2.4D-13, 3.6D-11, 1.1D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489545 42 C pz 441 -0.489545 43 C pz + 235 0.450265 24 C pz 249 0.450265 25 C pz + 619 0.450265 60 C pz 633 0.450265 61 C pz + 207 -0.360464 22 C pz 221 -0.360464 23 C pz + 647 -0.360464 62 C pz 661 -0.360464 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.276489D-01 Symmetry=ag + MO Center= 1.4D-07, -1.8D-09, 1.3D-10, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578208 11 N s 764 -0.578208 74 N s + 44 0.526406 7 C py 58 -0.526406 8 C py + 808 0.526406 77 C py 822 -0.526406 78 C py + 233 -0.410518 24 C px 247 -0.410518 25 C px + 617 0.410518 60 C px 631 0.410518 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.289745D-01 Symmetry=b1g + MO Center= -1.3D-13, 1.2D-10, -2.7D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.010121 3 C s 24 -1.010121 4 C s + 838 -1.010121 81 C s 852 1.010121 82 C s + 12 0.547745 3 C py 26 0.547745 4 C py + 840 -0.547745 81 C py 854 -0.547745 82 C py + 425 -0.512179 42 C px 439 0.512179 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.295479D-01 Symmetry=b3u + MO Center= -1.4D-07, 1.4D-14, -1.7D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.576867 11 N s 764 -0.576867 74 N s + 233 0.570849 24 C px 247 0.570849 25 C px + 617 0.570849 60 C px 631 0.570849 61 C px + 44 -0.521389 7 C py 58 0.521389 8 C py + 808 0.521389 77 C py 822 -0.521389 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.333695D-01 Symmetry=au + MO Center= 3.1D-11, 5.3D-14, 1.2D-15, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460831 16 C pz 161 -0.460831 17 C pz + 707 -0.460831 68 C pz 721 0.460831 69 C pz + 207 -0.445044 22 C pz 221 0.445044 23 C pz + 647 0.445044 62 C pz 661 -0.445044 63 C pz + 13 0.392313 3 C pz 27 -0.392313 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.352669D-01 Symmetry=b2u + MO Center= 4.2D-08, -5.1D-10, -2.0D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.899416 3 C s 24 -0.899416 4 C s + 838 0.899416 81 C s 852 -0.899416 82 C s + 12 0.569064 3 C py 26 0.569064 4 C py + 840 0.569064 81 C py 854 0.569064 82 C py + 339 0.443469 35 C px 353 -0.443469 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.358480D-01 Symmetry=b2g + MO Center= -3.1D-13, 3.7D-14, 2.3D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545118 29 C pz 295 0.545118 30 C pz + 573 -0.545118 55 C pz 587 -0.545118 56 C pz + 73 0.511965 9 C pz 87 0.511965 10 C pz + 781 -0.511965 75 C pz 795 -0.511965 76 C pz + 235 -0.333567 24 C pz 249 -0.333567 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.363728D-01 Symmetry=b1u + MO Center= -1.7D-13, 5.1D-11, -1.2D-10, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.524854 29 C pz 295 0.524854 30 C pz + 573 0.524854 55 C pz 587 0.524854 56 C pz + 73 0.515791 9 C pz 87 0.515791 10 C pz + 781 0.515791 75 C pz 795 0.515791 76 C pz + 45 -0.366646 7 C pz 59 -0.366646 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.366232D-01 Symmetry=b3g + MO Center= -1.8D-13, -7.7D-14, 1.7D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468121 3 C pz 27 -0.468121 4 C pz + 841 0.468121 81 C pz 855 -0.468121 82 C pz + 207 -0.449170 22 C pz 221 0.449170 23 C pz + 647 -0.449170 62 C pz 661 0.449170 63 C pz + 341 -0.446403 35 C pz 355 0.446403 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.379259D-01 Symmetry=ag + MO Center= 7.5D-11, 2.1D-09, -5.0D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.833023 28 N s 598 0.833023 57 N s + 306 -0.726249 31 C s 320 -0.726249 32 C s + 542 -0.726249 53 C s 556 -0.726249 54 C s + 308 -0.377600 31 C py 322 0.377600 32 C py + 544 -0.377600 53 C py 558 0.377600 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.416486D-01 Symmetry=b1g + MO Center= -5.3D-08, 2.3D-10, 1.6D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.502849 42 C px 439 0.502849 43 C px + 232 0.464174 24 C s 246 -0.464174 25 C s + 616 -0.464174 60 C s 630 0.464174 61 C s + 279 0.431494 29 C px 293 -0.431494 30 C px + 571 0.431494 55 C px 585 -0.431494 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.628649D-01 Symmetry=au + MO Center= 1.4D-11, -8.7D-15, -8.0D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657594 39 C pz 411 -0.657594 40 C pz + 457 -0.657594 45 C pz 471 0.657594 46 C pz + 235 0.375653 24 C pz 249 -0.375653 25 C pz + 393 -0.377344 39 C pz 407 0.377344 40 C pz + 453 0.377344 45 C pz 467 -0.377344 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.652936D-01 Symmetry=b2u + MO Center= 1.1D-08, 2.0D-10, 5.1D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248003 42 C py 440 -1.248003 43 C py + 424 -1.157315 42 C s 438 1.157315 43 C s + 395 1.141627 39 C px 409 -1.141627 40 C px + 455 -1.141627 45 C px 469 1.141627 46 C px + 394 0.847941 39 C s 408 -0.847941 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.689398D-01 Symmetry=b1g + MO Center= -1.8D-10, -3.9D-11, -3.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.439012 39 C py 410 3.439012 40 C py + 456 -3.439012 45 C py 470 -3.439012 46 C py + 425 -2.816695 42 C px 439 2.816695 43 C px + 366 2.307792 37 N s 380 -2.307792 38 N s + 482 -2.307792 47 N s 496 2.307792 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.699378D-01 Symmetry=b3u + MO Center= 7.2D-10, -2.9D-10, -3.8D-15, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681193 28 N s 598 -0.681193 57 N s + 307 0.632734 31 C px 321 0.632734 32 C px + 543 0.632734 53 C px 557 0.632734 54 C px + 306 -0.543235 31 C s 320 -0.543235 32 C s + 542 0.543235 53 C s 556 0.543235 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.739269D-01 Symmetry=b2g + MO Center= 1.4D-08, 4.0D-11, -1.2D-11, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506414 16 C pz 161 0.506414 17 C pz + 707 -0.506414 68 C pz 721 -0.506414 69 C pz + 119 -0.371362 14 C pz 133 -0.371362 15 C pz + 735 0.371362 70 C pz 749 0.371362 71 C pz + 45 0.362026 7 C pz 59 0.362026 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.741106D-01 Symmetry=b2u + MO Center= 6.2D-11, -8.0D-12, 4.6D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.515374 37 N s 380 -1.515374 38 N s + 482 1.515374 47 N s 496 -1.515374 48 N s + 339 -1.324892 35 C px 353 1.324892 36 C px + 511 1.324892 49 C px 525 -1.324892 50 C px + 395 1.310817 39 C px 409 -1.310817 40 C px + + Vector 391 Occ=0.000000D+00 E= 7.741110D-01 Symmetry=b1u + MO Center= -1.4D-08, 2.9D-12, -2.0D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.498058 42 C pz 441 0.498058 43 C pz + 119 0.466560 14 C pz 133 0.466560 15 C pz + 735 0.466560 70 C pz 749 0.466560 71 C pz + 147 -0.398884 16 C pz 161 -0.398884 17 C pz + 707 -0.398884 68 C pz 721 -0.398884 69 C pz + + Vector 392 Occ=0.000000D+00 E= 7.759799D-01 Symmetry=ag + MO Center= 6.7D-11, -1.5D-11, -4.7D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939004 11 N s 764 -0.939004 74 N s + 42 0.897168 7 C s 56 0.897168 8 C s + 806 0.897168 77 C s 820 0.897168 78 C s + 72 -0.645427 9 C py 86 0.645427 10 C py + 780 -0.645427 75 C py 794 0.645427 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.760493D-01 Symmetry=b3u + MO Center= -7.7D-11, 1.2D-11, 8.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965816 11 N s 764 0.965816 74 N s + 42 0.913121 7 C s 56 0.913121 8 C s + 806 -0.913121 77 C s 820 -0.913121 78 C s + 72 -0.659075 9 C py 86 0.659075 10 C py + 780 0.659075 75 C py 794 -0.659075 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.767530D-01 Symmetry=ag + MO Center= 3.6D-11, 1.3D-10, -6.0D-14, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592557 31 C px 321 0.592557 32 C px + 543 -0.592557 53 C px 557 -0.592557 54 C px + 264 0.509916 28 N s 598 0.509916 57 N s + 338 -0.500903 35 C s 352 -0.500903 36 C s + 510 -0.500903 49 C s 524 -0.500903 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.879599D-01 Symmetry=b1u + MO Center= 4.3D-10, -6.5D-13, -3.6D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432492 9 C pz 87 0.432492 10 C pz + 781 0.432492 75 C pz 795 0.432492 76 C pz + 207 0.428321 22 C pz 221 0.428321 23 C pz + 647 0.428321 62 C pz 661 0.428321 63 C pz + 147 -0.374777 16 C pz 161 -0.374777 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.963982D-01 Symmetry=b2g + MO Center= -4.6D-14, 5.9D-13, -3.2D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448171 9 C pz 87 0.448171 10 C pz + 781 -0.448171 75 C pz 795 -0.448171 76 C pz + 119 -0.389565 14 C pz 133 -0.389565 15 C pz + 735 0.389565 70 C pz 749 0.389565 71 C pz + 281 -0.333553 29 C pz 295 -0.333553 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.974767D-01 Symmetry=b3g + MO Center= 1.7D-14, 3.5D-13, -4.7D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431745 3 C pz 27 -0.431745 4 C pz + 841 0.431745 81 C pz 855 -0.431745 82 C pz + 281 -0.401950 29 C pz 295 0.401950 30 C pz + 573 -0.401950 55 C pz 587 0.401950 56 C pz + 341 0.394938 35 C pz 355 -0.394938 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.100854D-01 Symmetry=au + MO Center= 1.8D-12, -1.6D-11, -2.8D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.418061 9 C pz 87 -0.418061 10 C pz + 781 -0.418061 75 C pz 795 0.418061 76 C pz + 397 0.366003 39 C pz 411 -0.366003 40 C pz + 457 -0.366003 45 C pz 471 0.366003 46 C pz + 281 0.342940 29 C pz 295 -0.342940 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.262423D-01 Symmetry=b3g + MO Center= -2.2D-13, 5.5D-14, 1.5D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.551114 31 C pz 323 -0.551114 32 C pz + 545 0.551114 53 C pz 559 -0.551114 54 C pz + 45 0.544916 7 C pz 59 -0.544916 8 C pz + 809 0.544916 77 C pz 823 -0.544916 78 C pz + 341 -0.342196 35 C pz 355 0.342196 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.285301D-01 Symmetry=b2g + MO Center= 1.2D-13, 1.4D-13, 2.1D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.755801 24 C pz 249 0.755801 25 C pz + 619 -0.755801 60 C pz 633 -0.755801 61 C pz + 101 -0.411535 11 N pz 767 0.411535 74 N pz + 179 -0.364561 20 N pz 193 -0.364561 21 N pz + 675 0.364561 64 N pz 689 0.364561 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.308387D-01 Symmetry=b1u + MO Center= -1.7D-11, -1.7D-13, -1.0D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.765054 24 C pz 249 0.765054 25 C pz + 619 0.765054 60 C pz 633 0.765054 61 C pz + 101 -0.459511 11 N pz 767 -0.459511 74 N pz + 179 -0.442293 20 N pz 193 -0.442293 21 N pz + 675 -0.442293 64 N pz 689 -0.442293 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.313141D-01 Symmetry=au + MO Center= -3.5D-13, -9.5D-12, 5.7D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526743 7 C pz 59 0.526743 8 C pz + 809 0.526743 77 C pz 823 -0.526743 78 C pz + 119 0.510159 14 C pz 133 -0.510159 15 C pz + 735 -0.510159 70 C pz 749 0.510159 71 C pz + 13 0.480991 3 C pz 27 -0.480991 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.405959D-01 Symmetry=b1u + MO Center= 1.2D-10, -3.4D-12, -3.1D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683069 14 C pz 133 0.683069 15 C pz + 735 0.683069 70 C pz 749 0.683069 71 C pz + 179 -0.393286 20 N pz 193 -0.393286 21 N pz + 675 -0.393286 64 N pz 689 -0.393286 65 N pz + 267 -0.352192 28 N pz 601 -0.352192 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.511760D-01 Symmetry=b2g + MO Center= 4.0D-15, 3.4D-13, -2.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.639511 14 C pz 133 0.639511 15 C pz + 735 -0.639511 70 C pz 749 -0.639511 71 C pz + 309 0.526308 31 C pz 323 0.526308 32 C pz + 545 -0.526308 53 C pz 559 -0.526308 54 C pz + 179 -0.486997 20 N pz 193 -0.486997 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.610785D-01 Symmetry=b2u + MO Center= 1.7D-10, 1.1D-12, 4.4D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.052873 35 C px 353 -2.052873 36 C px + 511 -2.052873 49 C px 525 2.052873 50 C px + 307 1.565754 31 C px 321 -1.565754 32 C px + 543 -1.565754 53 C px 557 1.565754 54 C px + 426 -1.419112 42 C py 440 -1.419112 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.627253D-01 Symmetry=b3g + MO Center= 3.6D-13, -2.9D-13, 1.9D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564790 14 C pz 133 -0.564790 15 C pz + 735 0.564790 70 C pz 749 -0.564790 71 C pz + 397 -0.554926 39 C pz 411 0.554926 40 C pz + 427 0.557443 42 C pz 441 -0.557443 43 C pz + 457 -0.554926 45 C pz 471 0.554926 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.641965D-01 Symmetry=b1g + MO Center= 1.1D-11, 3.1D-11, -1.4D-13, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.152993 39 C py 410 2.152993 40 C py + 456 -2.152993 45 C py 470 -2.152993 46 C py + 425 -1.481130 42 C px 439 1.481130 43 C px + 280 0.928475 29 C py 294 0.928475 30 C py + 572 -0.928475 55 C py 586 -0.928475 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.699906D-01 Symmetry=au + MO Center= 1.7D-12, -1.3D-11, -5.5D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566302 7 C pz 59 -0.566302 8 C pz + 809 -0.566302 77 C pz 823 0.566302 78 C pz + 73 -0.551420 9 C pz 87 0.551420 10 C pz + 781 0.551420 75 C pz 795 -0.551420 76 C pz + 309 -0.547111 31 C pz 323 0.547111 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.703172D-01 Symmetry=b3g + MO Center= -1.5D-13, 7.7D-13, 3.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.612167 7 C pz 59 -0.612167 8 C pz + 809 0.612167 77 C pz 823 -0.612167 78 C pz + 309 -0.594573 31 C pz 323 0.594573 32 C pz + 545 -0.594573 53 C pz 559 0.594573 54 C pz + 73 -0.486504 9 C pz 87 0.486504 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.706481D-01 Symmetry=b3u + MO Center= -1.4D-12, 4.0D-12, 1.5D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.976254 24 C s 246 -0.976254 25 C s + 616 0.976254 60 C s 630 0.976254 61 C s + 116 0.898277 14 C s 130 0.898277 15 C s + 732 -0.898277 70 C s 746 -0.898277 71 C s + 234 -0.826481 24 C py 248 0.826481 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.710514D-01 Symmetry=ag + MO Center= 1.6D-12, 2.1D-11, 1.6D-14, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.986763 24 C s 246 -0.986763 25 C s + 616 -0.986763 60 C s 630 -0.986763 61 C s + 116 0.912490 14 C s 130 0.912490 15 C s + 732 0.912490 70 C s 746 0.912490 71 C s + 234 -0.838142 24 C py 248 0.838142 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.761993D-01 Symmetry=b3u + MO Center= -3.4D-12, 4.5D-11, 2.5D-12, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071452 14 C px 131 -1.071452 15 C px + 733 -1.071452 70 C px 747 -1.071452 71 C px + 98 -1.045952 11 N s 764 1.045952 74 N s + 44 0.991506 7 C py 58 -0.991506 8 C py + 808 -0.991506 77 C py 822 0.991506 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.762928D-01 Symmetry=ag + MO Center= -1.8D-12, -2.0D-11, 1.1D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077763 14 C px 131 -1.077763 15 C px + 733 1.077763 70 C px 747 1.077763 71 C px + 98 -1.026894 11 N s 764 -1.026894 74 N s + 44 0.987684 7 C py 58 -0.987684 8 C py + 808 0.987684 77 C py 822 -0.987684 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.865756D-01 Symmetry=b1g + MO Center= -4.7D-11, 1.5D-11, 2.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.996180 35 C px 353 -1.996180 36 C px + 511 1.996180 49 C px 525 -1.996180 50 C px + 279 -1.694551 29 C px 293 1.694551 30 C px + 571 -1.694551 55 C px 585 1.694551 56 C px + 307 1.501021 31 C px 321 -1.501021 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.871239D-01 Symmetry=au + MO Center= -3.1D-12, -1.0D-12, -1.5D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617107 24 C pz 249 -0.617107 25 C pz + 341 0.614458 35 C pz 355 -0.614458 36 C pz + 513 -0.614458 49 C pz 527 0.614458 50 C pz + 619 -0.617107 60 C pz 633 0.617107 61 C pz + 119 -0.359387 14 C pz 133 0.359387 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.885104D-01 Symmetry=b2u + MO Center= -6.7D-12, 8.7D-12, -5.1D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.423107 24 C px 247 -1.423107 25 C px + 617 -1.423107 60 C px 631 1.423107 61 C px + 306 -1.032903 31 C s 320 1.032903 32 C s + 542 -1.032903 53 C s 556 1.032903 54 C s + 339 -1.026998 35 C px 353 1.026998 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.982755D-01 Symmetry=b3u + MO Center= 4.0D-12, -2.3D-11, -1.1D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.725965 39 C s 408 0.725965 40 C s + 454 -0.725965 45 C s 468 -0.725965 46 C s + 205 0.590709 22 C px 219 0.590709 23 C px + 645 0.590709 62 C px 659 0.590709 63 C px + 116 0.574946 14 C s 130 0.574946 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.983771D-01 Symmetry=ag + MO Center= 5.0D-11, 6.2D-12, 3.4D-14, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.634298 29 C py 294 0.634298 30 C py + 572 -0.634298 55 C py 586 0.634298 56 C py + 205 0.610642 22 C px 219 0.610642 23 C px + 645 -0.610642 62 C px 659 -0.610642 63 C px + 339 -0.556463 35 C px 353 -0.556463 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.071525D-01 Symmetry=ag + MO Center= -1.0D-11, -8.3D-11, 1.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177051 7 C py 58 -1.177051 8 C py + 808 1.177051 77 C py 822 -1.177051 78 C py + 11 -1.069608 3 C px 25 -1.069608 4 C px + 839 1.069608 81 C px 853 1.069608 82 C px + 70 1.031348 9 C s 84 1.031348 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.075316D-01 Symmetry=b3u + MO Center= 6.0D-12, -1.2D-11, 1.8D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.174946 7 C py 58 -1.174946 8 C py + 808 -1.174946 77 C py 822 1.174946 78 C py + 11 -1.059312 3 C px 25 -1.059312 4 C px + 839 -1.059312 81 C px 853 -1.059312 82 C px + 70 1.023770 9 C s 84 1.023770 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.096616D-01 Symmetry=b1g + MO Center= 3.7D-11, 8.9D-12, 8.8D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.848320 42 C px 439 1.848320 43 C px + 396 1.781735 39 C py 410 1.781735 40 C py + 456 -1.781735 45 C py 470 -1.781735 46 C py + 339 -1.167425 35 C px 353 1.167425 36 C px + 511 -1.167425 49 C px 525 1.167425 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.114403D-01 Symmetry=b1u + MO Center= -2.1D-12, 1.8D-13, 2.2D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.509721 37 N pz 383 0.509721 38 N pz + 485 0.509721 47 N pz 499 0.509721 48 N pz + 341 -0.403399 35 C pz 355 -0.403399 36 C pz + 513 -0.403399 49 C pz 527 -0.403399 50 C pz + 101 -0.400020 11 N pz 767 -0.400020 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.131899D-01 Symmetry=b2u + MO Center= -7.0D-11, -3.9D-11, -1.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211253 16 C px 159 -1.211253 17 C px + 705 -1.211253 68 C px 719 1.211253 69 C px + 72 1.059543 9 C py 86 1.059543 10 C py + 205 1.058887 22 C px 219 -1.058887 23 C px + 645 -1.058887 62 C px 659 1.058887 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.134381D-01 Symmetry=b2g + MO Center= -1.3D-12, 8.3D-13, 3.0D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722702 37 N pz 383 0.722702 38 N pz + 485 -0.722702 47 N pz 499 -0.722702 48 N pz + 365 -0.435465 37 N pz 379 -0.435465 38 N pz + 481 0.435465 47 N pz 495 0.435465 48 N pz + 341 -0.313285 35 C pz 355 -0.313285 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.151729D-01 Symmetry=b1g + MO Center= -7.4D-11, -7.0D-12, -8.8D-15, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.213147 16 C px 159 -1.213147 17 C px + 705 1.213147 68 C px 719 -1.213147 69 C px + 72 1.059370 9 C py 86 1.059370 10 C py + 780 -1.059370 75 C py 794 -1.059370 76 C py + 205 0.896053 22 C px 219 -0.896053 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.181364D-01 Symmetry=b3g + MO Center= 4.3D-14, -9.6D-14, -3.1D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674409 20 N pz 193 -0.674409 21 N pz + 675 0.674409 64 N pz 689 -0.674409 65 N pz + 235 -0.566890 24 C pz 249 0.566890 25 C pz + 619 -0.566890 60 C pz 633 0.566890 61 C pz + 397 0.499799 39 C pz 411 -0.499799 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.197719D-01 Symmetry=b2u + MO Center= -3.9D-11, -6.2D-11, -3.2D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.166278 42 C py 440 3.166278 43 C py + 395 -2.314305 39 C px 409 2.314305 40 C px + 455 2.314305 45 C px 469 -2.314305 46 C px + 394 -2.130915 39 C s 408 2.130915 40 C s + 454 -2.130915 45 C s 468 2.130915 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.217823D-01 Symmetry=au + MO Center= -1.4D-13, -1.5D-12, -4.8D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.718071 20 N pz 193 -0.718071 21 N pz + 675 -0.718071 64 N pz 689 0.718071 65 N pz + 119 -0.518603 14 C pz 133 0.518603 15 C pz + 735 0.518603 70 C pz 749 -0.518603 71 C pz + 309 -0.443066 31 C pz 323 0.443066 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.223969D-01 Symmetry=b2u + MO Center= -4.9D-12, -1.1D-11, -1.7D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.170304 42 C py 440 2.170304 43 C py + 395 -1.485354 39 C px 409 1.485354 40 C px + 455 1.485354 45 C px 469 -1.485354 46 C px + 394 -1.405386 39 C s 408 1.405386 40 C s + 454 -1.405386 45 C s 468 1.405386 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.225605D-01 Symmetry=b3u + MO Center= -2.0D-11, 2.2D-11, 1.0D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.381602 16 C px 159 1.381602 17 C px + 705 1.381602 68 C px 719 1.381602 69 C px + 205 1.261970 22 C px 219 1.261970 23 C px + 645 1.261970 62 C px 659 1.261970 63 C px + 204 -1.036640 22 C s 218 -1.036640 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.229324D-01 Symmetry=ag + MO Center= 1.1D-11, 5.7D-12, 1.6D-14, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.374733 16 C px 159 1.374733 17 C px + 705 -1.374733 68 C px 719 -1.374733 69 C px + 205 1.238960 22 C px 219 1.238960 23 C px + 645 -1.238960 62 C px 659 -1.238960 63 C px + 204 -1.074119 22 C s 218 -1.074119 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.248765D-01 Symmetry=b1g + MO Center= -1.8D-12, 1.7D-11, 3.2D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.483093 16 C s 158 -1.483093 17 C s + 704 -1.483093 68 C s 718 1.483093 69 C s + 71 -1.260205 9 C px 85 1.260205 10 C px + 779 -1.260205 75 C px 793 1.260205 76 C px + 42 1.089988 7 C s 56 -1.089988 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.326749D-01 Symmetry=b3g + MO Center= -2.4D-13, 4.6D-14, -2.9D-13, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214247 39 C pz 411 -1.214247 40 C pz + 457 1.214247 45 C pz 471 -1.214247 46 C pz + 427 -0.952617 42 C pz 441 0.952617 43 C pz + 341 -0.486450 35 C pz 355 0.486450 36 C pz + 513 -0.486450 49 C pz 527 0.486450 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.381561D-01 Symmetry=b2u + MO Center= 1.0D-10, 3.9D-11, -6.7D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.495101 31 C s 320 -1.495101 32 C s + 542 1.495101 53 C s 556 -1.495101 54 C s + 339 1.265972 35 C px 353 -1.265972 36 C px + 511 -1.265972 49 C px 525 1.265972 50 C px + 10 -1.238834 3 C s 24 1.238834 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.395550D-01 Symmetry=ag + MO Center= -1.1D-11, 4.4D-13, 1.4D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.753197 42 C py 440 -2.753197 43 C py + 418 1.958144 41 H s 448 1.958144 44 H s + 395 -1.126167 39 C px 409 -1.126167 40 C px + 455 1.126167 45 C px 469 1.126167 46 C px + 422 -0.673924 42 C py 436 0.673924 43 C py + + Vector 436 Occ=0.000000D+00 E= 9.396906D-01 Symmetry=b1g + MO Center= 1.0D-10, -4.6D-12, -3.4D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.876587 3 C s 24 -1.876587 4 C s + 838 -1.876587 81 C s 852 1.876587 82 C s + 12 1.683451 3 C py 26 1.683451 4 C py + 840 -1.683451 81 C py 854 -1.683451 82 C py + 11 1.385084 3 C px 25 -1.385084 4 C px + + Vector 437 Occ=0.000000D+00 E= 9.401050D-01 Symmetry=b2u + MO Center= 1.3D-12, -8.2D-13, -1.3D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.383471 3 C s 24 -1.383471 4 C s + 838 1.383471 81 C s 852 -1.383471 82 C s + 11 1.335941 3 C px 25 -1.335941 4 C px + 839 -1.335941 81 C px 853 1.335941 82 C px + 12 1.238384 3 C py 26 1.238384 4 C py + + Vector 438 Occ=0.000000D+00 E= 9.419236D-01 Symmetry=b3u + MO Center= 1.4D-11, -8.2D-12, -1.9D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.579278 16 C s 158 -1.579278 17 C s + 704 1.579278 68 C s 718 1.579278 69 C s + 71 1.475585 9 C px 85 1.475585 10 C px + 779 1.475585 75 C px 793 1.475585 76 C px + 118 -1.383411 14 C py 132 1.383411 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.421855D-01 Symmetry=ag + MO Center= -3.1D-12, 1.7D-11, -6.4D-15, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.507566 16 C s 158 -1.507566 17 C s + 704 -1.507566 68 C s 718 -1.507566 69 C s + 71 1.419361 9 C px 85 1.419361 10 C px + 779 -1.419361 75 C px 793 -1.419361 76 C px + 146 -1.350319 16 C py 160 1.350319 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.538319D-01 Symmetry=b2g + MO Center= 4.2D-14, 3.3D-13, 2.7D-14, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837654 28 N pz 601 -0.837654 57 N pz + 101 -0.718169 11 N pz 767 0.718169 74 N pz + 309 -0.565365 31 C pz 323 -0.565365 32 C pz + 545 0.565365 53 C pz 559 0.565365 54 C pz + 263 -0.443736 28 N pz 597 0.443736 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.564621D-01 Symmetry=b2u + MO Center= 1.5D-11, -3.5D-12, -1.2D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.539433 9 C s 84 1.539433 10 C s + 778 -1.539433 75 C s 792 1.539433 76 C s + 11 1.429940 3 C px 25 -1.429940 4 C px + 839 -1.429940 81 C px 853 1.429940 82 C px + 278 1.381947 29 C s 292 -1.381947 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.564756D-01 Symmetry=b3u + MO Center= -1.0D-11, 2.1D-11, 1.5D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.616521 39 C s 408 -1.616521 40 C s + 454 1.616521 45 C s 468 1.616521 46 C s + 279 1.542237 29 C px 293 1.542237 30 C px + 571 1.542237 55 C px 585 1.542237 56 C px + 425 -1.164144 42 C px 439 -1.164144 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.574184D-01 Symmetry=b1g + MO Center= 5.5D-13, -4.0D-12, -6.1D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 1.363726 22 C py 220 1.363726 23 C py + 646 -1.363726 62 C py 660 -1.363726 63 C py + 70 1.350131 9 C s 84 -1.350131 10 C s + 278 -1.348217 29 C s 292 1.348217 30 C s + 570 1.348217 55 C s 584 -1.348217 56 C s + + Vector 444 Occ=0.000000D+00 E= 9.602143D-01 Symmetry=b1g + MO Center= -2.4D-11, -2.0D-11, -2.3D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.878399 39 C py 410 1.878399 40 C py + 456 -1.878399 45 C py 470 -1.878399 46 C py + 11 1.323408 3 C px 25 -1.323408 4 C px + 839 1.323408 81 C px 853 -1.323408 82 C px + 306 1.112417 31 C s 320 -1.112417 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.629481D-01 Symmetry=b2u + MO Center= -2.0D-11, 1.9D-11, -3.5D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.531631 24 C s 246 -1.531631 25 C s + 616 1.531631 60 C s 630 -1.531631 61 C s + 279 1.283727 29 C px 293 -1.283727 30 C px + 571 -1.283727 55 C px 585 1.283727 56 C px + 11 1.131712 3 C px 25 -1.131712 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.644745D-01 Symmetry=ag + MO Center= -9.9D-12, -4.4D-12, 2.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509638 29 C px 293 1.509638 30 C px + 571 -1.509638 55 C px 585 -1.509638 56 C px + 264 -1.217962 28 N s 598 -1.217962 57 N s + 330 -0.962826 33 H s 332 -0.962826 34 H s + 534 -0.962826 51 H s 536 -0.962826 52 H s + + Vector 447 Occ=0.000000D+00 E= 9.646997D-01 Symmetry=b1u + MO Center= -3.4D-13, 1.2D-12, 4.8D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.742409 11 N pz 767 0.742409 74 N pz + 267 -0.679203 28 N pz 601 -0.679203 57 N pz + 309 0.615513 31 C pz 323 0.615513 32 C pz + 545 0.615513 53 C pz 559 0.615513 54 C pz + 97 -0.426325 11 N pz 763 -0.426325 74 N pz + + Vector 448 Occ=0.000000D+00 E= 9.726612D-01 Symmetry=b1u + MO Center= -3.0D-09, -3.6D-12, 1.9D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.736543 28 N pz 601 0.736543 57 N pz + 101 0.548013 11 N pz 767 0.548013 74 N pz + 309 -0.458465 31 C pz 323 -0.458465 32 C pz + 545 -0.458465 53 C pz 559 -0.458465 54 C pz + 179 -0.446661 20 N pz 193 -0.446661 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.746271D-01 Symmetry=b2g + MO Center= 3.0D-09, -1.1D-13, 5.8D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656638 11 N pz 767 -0.656638 74 N pz + 267 0.561275 28 N pz 601 -0.561275 57 N pz + 179 -0.472820 20 N pz 193 -0.472820 21 N pz + 675 0.472820 64 N pz 689 0.472820 65 N pz + 97 -0.400897 11 N pz 763 0.400897 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.880297D-01 Symmetry=b3u + MO Center= -7.3D-11, -7.5D-12, 3.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.924880 28 N s 598 -0.924880 57 N s + 206 0.904538 22 C py 220 -0.904538 23 C py + 646 -0.904538 62 C py 660 0.904538 63 C py + 234 0.888823 24 C py 248 -0.888823 25 C py + 308 -0.886037 31 C py 322 0.886037 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.892494D-01 Symmetry=ag + MO Center= -1.3D-11, 5.2D-12, -1.7D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.943639 24 C py 248 -0.943639 25 C py + 618 0.943639 60 C py 632 -0.943639 61 C py + 278 -0.850372 29 C s 292 -0.850372 30 C s + 570 -0.850372 55 C s 584 -0.850372 56 C s + 206 0.835432 22 C py 220 -0.835432 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.907016D-01 Symmetry=b1g + MO Center= 3.3D-11, 1.3D-11, -7.8D-15, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.028991 39 C py 410 3.028991 40 C py + 456 -3.028991 45 C py 470 -3.028991 46 C py + 425 -2.069793 42 C px 439 2.069793 43 C px + 367 1.952804 37 N px 381 -1.952804 38 N px + 483 1.952804 47 N px 497 -1.952804 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.957512D-01 Symmetry=b3g + MO Center= -4.6D-14, 3.7D-12, -2.7D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968957 37 N pz 383 0.968957 38 N pz + 485 -0.968957 47 N pz 499 0.968957 48 N pz + 341 0.925977 35 C pz 355 -0.925977 36 C pz + 513 0.925977 49 C pz 527 -0.925977 50 C pz + 397 0.829410 39 C pz 411 -0.829410 40 C pz + + Vector 454 Occ=0.000000D+00 E= 9.962969D-01 Symmetry=b3u + MO Center= -1.1D-11, -8.5D-12, -5.5D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.881030 39 C s 408 1.881030 40 C s + 454 -1.881030 45 C s 468 -1.881030 46 C s + 425 1.376528 42 C px 439 1.376528 43 C px + 338 -0.944049 35 C s 352 -0.944049 36 C s + 510 0.944049 49 C s 524 0.944049 50 C s + + Vector 455 Occ=0.000000D+00 E= 9.964691D-01 Symmetry=b2u + MO Center= -1.8D-11, 9.1D-12, 9.3D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.336361 3 C px 25 -1.336361 4 C px + 839 -1.336361 81 C px 853 1.336361 82 C px + 42 -1.292596 7 C s 56 1.292596 8 C s + 806 -1.292596 77 C s 820 1.292596 78 C s + 12 -1.170070 3 C py 26 -1.170070 4 C py + + Vector 456 Occ=0.000000D+00 E= 1.002729D+00 Symmetry=b1g + MO Center= 6.8D-12, 4.1D-12, 2.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.657968 7 C s 56 -1.657968 8 C s + 806 -1.657968 77 C s 820 1.657968 78 C s + 11 -1.445022 3 C px 25 1.445022 4 C px + 839 -1.445022 81 C px 853 1.445022 82 C px + 12 1.274657 3 C py 26 1.274657 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004716D+00 Symmetry=ag + MO Center= -2.6D-12, -7.0D-12, 8.9D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292367 16 C py 160 -1.292367 17 C py + 706 1.292367 68 C py 720 -1.292367 69 C py + 234 -1.185367 24 C py 248 1.185367 25 C py + 618 -1.185367 60 C py 632 1.185367 61 C py + 206 -1.138594 22 C py 220 1.138594 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.009758D+00 Symmetry=b2u + MO Center= 1.3D-12, 1.6D-12, -1.1D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.616105 42 C s 438 -1.616105 43 C s + 42 1.180383 7 C s 56 -1.180383 8 C s + 806 1.180383 77 C s 820 -1.180383 78 C s + 395 -1.151762 39 C px 409 1.151762 40 C px + 455 1.151762 45 C px 469 -1.151762 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012817D+00 Symmetry=b3u + MO Center= 3.7D-11, -3.6D-12, -9.8D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.473422 39 C s 408 1.473422 40 C s + 454 -1.473422 45 C s 468 -1.473422 46 C s + 205 1.244716 22 C px 219 1.244716 23 C px + 645 1.244716 62 C px 659 1.244716 63 C px + 145 1.142678 16 C px 159 1.142678 17 C px + + Vector 460 Occ=0.000000D+00 E= 1.022700D+00 Symmetry=ag + MO Center= 1.5D-11, 1.4D-11, 7.0D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.186677 35 C s 352 1.186677 36 C s + 510 1.186677 49 C s 524 1.186677 50 C s + 145 -0.940699 16 C px 159 -0.940699 17 C px + 705 0.940699 68 C px 719 0.940699 69 C px + 205 -0.795968 22 C px 219 -0.795968 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.032533D+00 Symmetry=b1g + MO Center= -2.0D-08, -2.5D-09, 3.0D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.743148 9 C py 86 0.743148 10 C py + 780 -0.743148 75 C py 794 -0.743148 76 C py + 204 0.714303 22 C s 218 -0.714303 23 C s + 308 0.713648 31 C py 322 0.713648 32 C py + 544 -0.713648 53 C py 558 -0.713648 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.034191D+00 Symmetry=b3u + MO Center= 7.3D-11, -4.8D-09, -6.3D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.388692 39 C s 408 2.388692 40 C s + 454 -2.388692 45 C s 468 -2.388692 46 C s + 425 2.273582 42 C px 439 2.273582 43 C px + 396 -1.490879 39 C py 410 1.490879 40 C py + 456 1.490879 45 C py 470 -1.490879 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.036918D+00 Symmetry=au + MO Center= 8.3D-12, 2.0D-14, -2.5D-11, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980560 37 N pz 383 0.980560 38 N pz + 485 0.980560 47 N pz 499 -0.980560 48 N pz + 341 0.892221 35 C pz 355 -0.892221 36 C pz + 513 -0.892221 49 C pz 527 0.892221 50 C pz + 397 0.837614 39 C pz 411 -0.837614 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.037703D+00 Symmetry=b2u + MO Center= 6.1D-09, 3.2D-11, -3.4D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392318 42 C s 438 -1.392318 43 C s + 395 -0.987340 39 C px 409 0.987340 40 C px + 455 0.987340 45 C px 469 -0.987340 46 C px + 204 0.930834 22 C s 218 -0.930834 23 C s + 644 0.930834 62 C s 658 -0.930834 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.039600D+00 Symmetry=b3u + MO Center= -2.0D-12, 1.0D-08, -1.6D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.830635 3 C s 24 0.830635 4 C s + 838 -0.830635 81 C s 852 -0.830635 82 C s + 117 0.782761 14 C px 131 0.782761 15 C px + 733 0.782761 70 C px 747 0.782761 71 C px + 71 0.746784 9 C px 85 0.746784 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.039981D+00 Symmetry=ag + MO Center= 9.0D-12, 6.4D-12, -7.3D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.819551 22 C s 218 -0.819551 23 C s + 644 -0.819551 62 C s 658 -0.819551 63 C s + 10 0.792019 3 C s 24 0.792019 4 C s + 838 0.792019 81 C s 852 0.792019 82 C s + 71 0.710242 9 C px 85 0.710242 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041933D+00 Symmetry=b2u + MO Center= 1.1D-08, 2.0D-11, 1.0D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670575 14 C py 132 1.670575 15 C py + 734 1.670575 70 C py 748 1.670575 71 C py + 177 1.343929 20 N px 191 -1.343929 21 N px + 673 -1.343929 64 N px 687 1.343929 65 N px + 234 -1.325313 24 C py 248 -1.325313 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.042428D+00 Symmetry=b1g + MO Center= 8.2D-12, -1.4D-12, -2.8D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670802 14 C py 132 1.670802 15 C py + 734 -1.670802 70 C py 748 -1.670802 71 C py + 177 1.357116 20 N px 191 -1.357116 21 N px + 234 -1.353109 24 C py 248 -1.353109 25 C py + 618 1.353109 60 C py 632 1.353109 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.056019D+00 Symmetry=ag + MO Center= 7.8D-14, -3.6D-12, -4.7D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190350 3 C s 24 1.190350 4 C s + 838 1.190350 81 C s 852 1.190350 82 C s + 144 1.087757 16 C s 158 1.087757 17 C s + 704 1.087757 68 C s 718 1.087757 69 C s + 232 -0.888473 24 C s 246 -0.888473 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.057201D+00 Symmetry=b3u + MO Center= 4.4D-11, -1.3D-09, 2.4D-14, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.147591 3 C s 24 1.147591 4 C s + 838 -1.147591 81 C s 852 -1.147591 82 C s + 144 1.126352 16 C s 158 1.126352 17 C s + 704 -1.126352 68 C s 718 -1.126352 69 C s + 232 -1.062220 24 C s 246 -1.062220 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.070485D+00 Symmetry=b1g + MO Center= -4.5D-11, -2.1D-12, 1.2D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.240821 42 C px 439 1.240821 43 C px + 43 1.213686 7 C px 57 -1.213686 8 C px + 807 1.213686 77 C px 821 -1.213686 78 C px + 100 1.181878 11 N py 766 -1.181878 74 N py + 396 1.126931 39 C py 410 1.126931 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.072790D+00 Symmetry=b2u + MO Center= 2.1D-09, 9.7D-12, 5.7D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.599927 7 C py 58 1.599927 8 C py + 808 1.599927 77 C py 822 1.599927 78 C py + 43 1.429950 7 C px 57 -1.429950 8 C px + 807 -1.429950 77 C px 821 1.429950 78 C px + 100 1.366802 11 N py 766 1.366802 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.079268D+00 Symmetry=ag + MO Center= -1.1D-11, -1.5D-12, -1.5D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.000904 14 C s 130 1.000904 15 C s + 732 1.000904 70 C s 746 1.000904 71 C s + 367 0.967106 37 N px 381 0.967106 38 N px + 483 -0.967106 47 N px 497 -0.967106 48 N px + 232 -0.957030 24 C s 246 -0.957030 25 C s + + Vector 474 Occ=0.000000D+00 E= 1.079362D+00 Symmetry=b1g + MO Center= -1.5D-11, -5.0D-12, -1.3D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520094 7 C py 58 1.520094 8 C py + 808 -1.520094 77 C py 822 -1.520094 78 C py + 116 1.443567 14 C s 130 -1.443567 15 C s + 732 -1.443567 70 C s 746 1.443567 71 C s + 144 -1.414565 16 C s 158 1.414565 17 C s + + Vector 475 Occ=0.000000D+00 E= 1.086233D+00 Symmetry=b2u + MO Center= 5.6D-12, 1.0D-12, 1.0D-12, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.194243 42 C s 438 -2.194243 43 C s + 395 -1.779721 39 C px 409 1.779721 40 C px + 455 1.779721 45 C px 469 -1.779721 46 C px + 42 -1.262597 7 C s 56 1.262597 8 C s + 806 -1.262597 77 C s 820 1.262597 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.086449D+00 Symmetry=b3u + MO Center= 2.8D-11, -5.5D-10, 1.5D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.326254 42 C px 439 1.326254 43 C px + 234 -1.115820 24 C py 248 1.115820 25 C py + 618 1.115820 60 C py 632 -1.115820 61 C py + 338 1.017738 35 C s 352 1.017738 36 C s + 510 -1.017738 49 C s 524 -1.017738 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.097681D+00 Symmetry=b2u + MO Center= 8.2D-10, -9.4D-12, 5.3D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.488225 7 C s 56 -1.488225 8 C s + 806 1.488225 77 C s 820 -1.488225 78 C s + 72 -1.284803 9 C py 86 -1.284803 10 C py + 780 -1.284803 75 C py 794 -1.284803 76 C py + 100 1.218574 11 N py 766 1.218574 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.097808D+00 Symmetry=b1g + MO Center= 1.7D-11, -1.2D-11, -3.0D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.604365 7 C s 56 -1.604365 8 C s + 806 -1.604365 77 C s 820 1.604365 78 C s + 72 -1.379469 9 C py 86 -1.379469 10 C py + 780 1.379469 75 C py 794 1.379469 76 C py + 100 1.196929 11 N py 766 -1.196929 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.103168D+00 Symmetry=b3u + MO Center= 1.2D-11, 1.5D-10, 1.1D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.431246 14 C s 130 1.431246 15 C s + 732 -1.431246 70 C s 746 -1.431246 71 C s + 280 -0.970699 29 C py 294 0.970699 30 C py + 572 0.970699 55 C py 586 -0.970699 56 C py + 308 -0.934496 31 C py 322 0.934496 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.111533D+00 Symmetry=ag + MO Center= -9.3D-12, -1.2D-13, -3.1D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.183666 14 C s 130 1.183666 15 C s + 732 1.183666 70 C s 746 1.183666 71 C s + 339 -1.011535 35 C px 353 -1.011535 36 C px + 511 1.011535 49 C px 525 1.011535 50 C px + 367 -0.921077 37 N px 381 -0.921077 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.116377D+00 Symmetry=ag + MO Center= -2.7D-11, -6.6D-13, -7.4D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.220368 3 C s 24 1.220368 4 C s + 838 1.220368 81 C s 852 1.220368 82 C s + 117 -1.001482 14 C px 131 -1.001482 15 C px + 733 1.001482 70 C px 747 1.001482 71 C px + 338 -0.993930 35 C s 352 -0.993930 36 C s + + Vector 482 Occ=0.000000D+00 E= 1.126275D+00 Symmetry=b3u + MO Center= -3.2D-11, -2.5D-10, -1.5D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561706 29 C s 292 1.561706 30 C s + 570 -1.561706 55 C s 584 -1.561706 56 C s + 10 1.340211 3 C s 24 1.340211 4 C s + 838 -1.340211 81 C s 852 -1.340211 82 C s + 117 -1.173583 14 C px 131 -1.173583 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.140259D+00 Symmetry=b1g + MO Center= -5.7D-13, 5.1D-12, 1.8D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.424520 35 C py 354 1.424520 36 C py + 512 -1.424520 49 C py 526 -1.424520 50 C py + 306 1.242618 31 C s 320 -1.242618 32 C s + 542 -1.242618 53 C s 556 1.242618 54 C s + 425 1.125082 42 C px 439 -1.125082 43 C px + + Vector 484 Occ=0.000000D+00 E= 1.140281D+00 Symmetry=b2u + MO Center= 5.1D-11, -1.5D-12, -2.0D-14, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.589962 31 C s 320 -1.589962 32 C s + 542 1.589962 53 C s 556 -1.589962 54 C s + 424 1.468946 42 C s 438 -1.468946 43 C s + 280 -1.227425 29 C py 294 -1.227425 30 C py + 572 -1.227425 55 C py 586 -1.227425 56 C py + + Vector 485 Occ=0.000000D+00 E= 1.148451D+00 Symmetry=ag + MO Center= -5.0D-12, -2.0D-12, -1.1D-11, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.338107 22 C s 218 1.338107 23 C s + 644 1.338107 62 C s 658 1.338107 63 C s + 264 0.999746 28 N s 598 0.999746 57 N s + 233 0.956841 24 C px 247 0.956841 25 C px + 340 0.955757 35 C py 354 -0.955757 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.159704D+00 Symmetry=b2u + MO Center= 3.9D-11, 4.3D-12, -1.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.218555 39 C px 409 -1.218555 40 C px + 455 -1.218555 45 C px 469 1.218555 46 C px + 396 1.169393 39 C py 410 1.169393 40 C py + 456 1.169393 45 C py 470 1.169393 46 C py + 306 0.907182 31 C s 320 -0.907182 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.189327D+00 Symmetry=b3u + MO Center= -2.0D-12, -5.6D-10, 2.0D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.721957 42 C px 439 1.721957 43 C px + 394 1.483447 39 C s 408 1.483447 40 C s + 454 -1.483447 45 C s 468 -1.483447 46 C s + 396 -1.079615 39 C py 410 1.079615 40 C py + 456 1.079615 45 C py 470 -1.079615 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.190582D+00 Symmetry=ag + MO Center= 4.3D-12, -2.5D-12, -1.1D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.633335 24 C px 247 1.633335 25 C px + 617 -1.633335 60 C px 631 -1.633335 61 C px + 424 1.540983 42 C s 438 1.540983 43 C s + 306 -1.385007 31 C s 320 -1.385007 32 C s + 542 -1.385007 53 C s 556 -1.385007 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.191605D+00 Symmetry=b3u + MO Center= 9.3D-12, -2.4D-11, -8.1D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.240353 24 C px 247 1.240353 25 C px + 617 1.240353 60 C px 631 1.240353 61 C px + 306 -0.955721 31 C s 320 -0.955721 32 C s + 542 0.955721 53 C s 556 0.955721 54 C s + 338 0.758255 35 C s 352 0.758255 36 C s + + Vector 490 Occ=0.000000D+00 E= 1.191691D+00 Symmetry=b1g + MO Center= -4.7D-12, 1.7D-12, 7.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.354204 39 C py 410 -1.354204 40 C py + 456 1.354204 45 C py 470 1.354204 46 C py + 425 1.327789 42 C px 439 -1.327789 43 C px + 306 1.312349 31 C s 320 -1.312349 32 C s + 542 -1.312349 53 C s 556 1.312349 54 C s + + Vector 491 Occ=0.000000D+00 E= 1.207326D+00 Symmetry=b2u + MO Center= 7.4D-13, 1.1D-12, 3.7D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.486080 7 C py 58 1.486080 8 C py + 808 1.486080 77 C py 822 1.486080 78 C py + 340 1.327557 35 C py 354 1.327557 36 C py + 512 1.327557 49 C py 526 1.327557 50 C py + 100 1.033702 11 N py 308 1.034625 31 C py + + Vector 492 Occ=0.000000D+00 E= 1.207648D+00 Symmetry=ag + MO Center= 1.8D-11, -7.9D-13, 1.1D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.632001 42 C s 438 1.632001 43 C s + 232 1.415176 24 C s 246 1.415176 25 C s + 616 1.415176 60 C s 630 1.415176 61 C s + 116 1.333445 14 C s 130 1.333445 15 C s + 732 1.333445 70 C s 746 1.333445 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.213295D+00 Symmetry=b1g + MO Center= 5.0D-12, 6.9D-13, -7.5D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.638609 29 C py 294 1.638609 30 C py + 572 -1.638609 55 C py 586 -1.638609 56 C py + 308 1.475771 31 C py 322 1.475771 32 C py + 544 -1.475771 53 C py 558 -1.475771 54 C py + 44 1.371926 7 C py 58 1.371926 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.215509D+00 Symmetry=b2u + MO Center= -4.0D-13, -9.2D-12, 1.1D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.178297 29 C py 294 1.178297 30 C py + 572 1.178297 55 C py 586 1.178297 56 C py + 72 1.104621 9 C py 86 1.104621 10 C py + 780 1.104621 75 C py 794 1.104621 76 C py + 395 1.086302 39 C px 409 -1.086302 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.217465D+00 Symmetry=ag + MO Center= 4.9D-12, 2.5D-12, 5.8D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.474932 7 C s 56 1.474932 8 C s + 806 1.474932 77 C s 820 1.474932 78 C s + 117 1.395935 14 C px 131 1.395935 15 C px + 733 -1.395935 70 C px 747 -1.395935 71 C px + 72 -1.052766 9 C py 86 1.052766 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.221074D+00 Symmetry=b3u + MO Center= -1.6D-11, -5.1D-11, 5.2D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.991593 14 C s 130 1.991593 15 C s + 732 -1.991593 70 C s 746 -1.991593 71 C s + 306 -1.723519 31 C s 320 -1.723519 32 C s + 542 1.723519 53 C s 556 1.723519 54 C s + 280 1.506314 29 C py 294 -1.506314 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.226725D+00 Symmetry=b3u + MO Center= 3.3D-11, 1.2D-11, -6.8D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.049003 7 C s 56 2.049003 8 C s + 806 -2.049003 77 C s 820 -2.049003 78 C s + 117 1.618738 14 C px 131 1.618738 15 C px + 733 1.618738 70 C px 747 1.618738 71 C px + 71 1.367221 9 C px 85 1.367221 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.233469D+00 Symmetry=ag + MO Center= -4.0D-12, -8.5D-13, 3.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.937675 7 C s 56 1.937675 8 C s + 806 1.937675 77 C s 820 1.937675 78 C s + 116 -1.894058 14 C s 130 -1.894058 15 C s + 732 -1.894058 70 C s 746 -1.894058 71 C s + 71 1.640782 9 C px 85 1.640782 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.240459D+00 Symmetry=b1g + MO Center= -4.8D-12, -4.5D-13, -6.5D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.023944 35 C px 353 -2.023944 36 C px + 511 2.023944 49 C px 525 -2.023944 50 C px + 307 1.711001 31 C px 321 -1.711001 32 C px + 543 1.711001 53 C px 557 -1.711001 54 C px + 232 -1.096931 24 C s 246 1.096931 25 C s + + Vector 500 Occ=0.000000D+00 E= 1.250373D+00 Symmetry=b3u + MO Center= -5.2D-12, -2.0D-11, 3.3D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.028607 24 C px 247 2.028607 25 C px + 617 2.028607 60 C px 631 2.028607 61 C px + 117 1.662287 14 C px 131 1.662287 15 C px + 733 1.662287 70 C px 747 1.662287 71 C px + 279 1.547987 29 C px 293 1.547987 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.268159D+00 Symmetry=b2u + MO Center= -3.5D-11, 3.6D-12, 4.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.671152 31 C px 321 -1.671152 32 C px + 543 -1.671152 53 C px 557 1.671152 54 C px + 338 1.419416 35 C s 352 -1.419416 36 C s + 510 1.419416 49 C s 524 -1.419416 50 C s + 340 1.380020 35 C py 354 1.380020 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.278223D+00 Symmetry=b3u + MO Center= 2.4D-12, -1.3D-11, -1.1D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.519461 9 C px 85 1.519461 10 C px + 779 1.519461 75 C px 793 1.519461 76 C px + 43 -1.253453 7 C px 57 -1.253453 8 C px + 807 -1.253453 77 C px 821 -1.253453 78 C px + 306 -1.205709 31 C s 320 -1.205709 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.282220D+00 Symmetry=ag + MO Center= 1.4D-11, -2.9D-12, 2.6D-14, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.837007 31 C s 320 -1.837007 32 C s + 542 -1.837007 53 C s 556 -1.837007 54 C s + 71 1.683515 9 C px 85 1.683515 10 C px + 779 -1.683515 75 C px 793 -1.683515 76 C px + 280 1.627828 29 C py 294 -1.627828 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.288246D+00 Symmetry=b1g + MO Center= 8.7D-13, -7.2D-13, -2.2D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622134 42 C px 439 -2.622134 43 C px + 396 -2.425526 39 C py 410 -2.425526 40 C py + 456 2.425526 45 C py 470 2.425526 46 C py + 308 -2.281066 31 C py 322 -2.281066 32 C py + 544 2.281066 53 C py 558 2.281066 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.292723D+00 Symmetry=b2g + MO Center= 1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253925 39 C d -1 413 -0.253925 40 C d -1 + 459 -0.253925 45 C d -1 473 0.253925 46 C d -1 + 431 -0.186733 42 C d 1 445 -0.186733 43 C d 1 + 373 0.134190 37 N d 1 387 0.134190 38 N d 1 + 489 0.134190 47 N d 1 503 0.134190 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294893D+00 Symmetry=b3u + MO Center= 7.5D-13, -6.5D-11, 8.1D-10, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.173347 7 C s 56 1.173347 8 C s + 806 -1.173347 77 C s 820 -1.173347 78 C s + 307 -1.038471 31 C px 321 -1.038471 32 C px + 543 -1.038471 53 C px 557 -1.038471 54 C px + 279 1.017417 29 C px 293 1.017417 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295822D+00 Symmetry=ag + MO Center= -2.4D-11, 1.2D-12, 1.2D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.529181 31 C s 320 -1.529181 32 C s + 542 -1.529181 53 C s 556 -1.529181 54 C s + 279 1.502057 29 C px 293 1.502057 30 C px + 571 -1.502057 55 C px 585 -1.502057 56 C px + 42 1.320822 7 C s 56 1.320822 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.301217D+00 Symmetry=b2u + MO Center= 3.3D-13, -2.4D-12, 1.1D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.826500 31 C py 322 2.826500 32 C py + 544 2.826500 53 C py 558 2.826500 54 C py + 44 1.743349 7 C py 58 1.743349 8 C py + 340 -1.737281 35 C py 354 -1.737281 36 C py + 512 -1.737281 49 C py 526 -1.737281 50 C py + + Vector 509 Occ=0.000000D+00 E= 1.302360D+00 Symmetry=b1g + MO Center= 2.6D-12, 1.4D-12, -4.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.468654 28 N py 600 -1.468654 57 N py + 234 1.191645 24 C py 248 1.191645 25 C py + 618 -1.191645 60 C py 632 -1.191645 61 C py + 306 1.067328 31 C s 320 -1.067328 32 C s + 542 -1.067328 53 C s 556 1.067328 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303920D+00 Symmetry=b2u + MO Center= -5.5D-11, 1.0D-11, 2.8D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.298924 31 C py 322 2.298924 32 C py + 544 2.298924 53 C py 558 2.298924 54 C py + 278 1.458494 29 C s 292 -1.458494 30 C s + 570 1.458494 55 C s 584 -1.458494 56 C s + 306 -1.440326 31 C s 320 1.440326 32 C s + + Vector 511 Occ=0.000000D+00 E= 1.306292D+00 Symmetry=b1g + MO Center= 3.0D-12, 2.7D-12, -6.9D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.843504 31 C py 322 2.843504 32 C py + 544 -2.843504 53 C py 558 -2.843504 54 C py + 44 1.598275 7 C py 58 1.598275 8 C py + 808 -1.598275 77 C py 822 -1.598275 78 C py + 117 -1.410676 14 C px 131 1.410676 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.312338D+00 Symmetry=b1u + MO Center= -1.0D-07, -1.8D-10, -4.5D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183648 37 N d 1 387 -0.183648 38 N d 1 + 489 0.183648 47 N d 1 503 0.183648 48 N d 1 + 343 0.176516 35 C d -1 357 -0.176516 36 C d -1 + 515 0.176516 49 C d -1 529 -0.176516 50 C d -1 + 399 -0.155893 39 C d -1 413 0.155893 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.315367D+00 Symmetry=ag + MO Center= 1.3D-12, 5.7D-12, 1.5D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.568659 29 C px 293 1.568659 30 C px + 571 -1.568659 55 C px 585 -1.568659 56 C px + 306 -1.194994 31 C s 320 -1.194994 32 C s + 542 -1.194994 53 C s 556 -1.194994 54 C s + 233 1.062597 24 C px 247 1.062597 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.321102D+00 Symmetry=b3u + MO Center= 8.3D-12, -8.6D-11, -7.5D-11, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280704 31 C px 321 1.280704 32 C px + 543 1.280704 53 C px 557 1.280704 54 C px + 279 -1.223616 29 C px 293 -1.223616 30 C px + 571 -1.223616 55 C px 585 -1.223616 56 C px + 232 -1.203818 24 C s 246 -1.203818 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.322917D+00 Symmetry=b2u + MO Center= 2.0D-11, 2.2D-11, 1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.752774 7 C py 58 1.752774 8 C py + 808 1.752774 77 C py 822 1.752774 78 C py + 117 -1.155380 14 C px 131 1.155380 15 C px + 733 1.155380 70 C px 747 -1.155380 71 C px + 72 1.125289 9 C py 86 1.125289 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.324002D+00 Symmetry=b1g + MO Center= 5.7D-13, 7.8D-13, -1.4D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.507028 7 C py 58 1.507028 8 C py + 808 -1.507028 77 C py 822 -1.507028 78 C py + 116 1.024745 14 C s 130 -1.024745 15 C s + 732 -1.024745 70 C s 746 1.024745 71 C s + 72 0.993680 9 C py 86 0.993680 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331923D+00 Symmetry=ag + MO Center= 1.0D-12, 4.9D-12, 2.4D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.499803 31 C px 321 1.499803 32 C px + 543 -1.499803 53 C px 557 -1.499803 54 C px + 339 1.428873 35 C px 353 1.428873 36 C px + 511 -1.428873 49 C px 525 -1.428873 50 C px + 232 -1.112106 24 C s 246 -1.112106 25 C s + + Vector 518 Occ=0.000000D+00 E= 1.332019D+00 Symmetry=b1u + MO Center= -3.0D-09, 1.8D-13, 2.2D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145137 14 C d 1 137 0.145137 15 C d 1 + 739 -0.145137 70 C d 1 753 -0.145137 71 C d 1 + 47 0.136935 7 C d -1 61 -0.136935 8 C d -1 + 811 0.136935 77 C d -1 825 -0.136935 78 C d -1 + 343 -0.123778 35 C d -1 357 0.123778 36 C d -1 + + Vector 519 Occ=0.000000D+00 E= 1.332871D+00 Symmetry=b2g + MO Center= -1.8D-09, -1.6D-09, -6.7D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159724 14 C d 1 137 0.159724 15 C d 1 + 739 0.159724 70 C d 1 753 0.159724 71 C d 1 + 47 0.151546 7 C d -1 61 -0.151546 8 C d -1 + 811 -0.151546 77 C d -1 825 0.151546 78 C d -1 + 75 -0.122430 9 C d -1 89 0.122430 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.342599D+00 Symmetry=b1g + MO Center= -6.1D-12, -2.2D-12, -2.2D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.175300 42 C px 439 -4.175300 43 C px + 395 3.760477 39 C px 409 -3.760477 40 C px + 455 3.760477 45 C px 469 -3.760477 46 C px + 396 -3.712966 39 C py 410 -3.712966 40 C py + 456 3.712966 45 C py 470 3.712966 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.345415D+00 Symmetry=b3g + MO Center= -3.3D-13, 1.9D-10, 2.5D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166563 24 C d 1 253 -0.166563 25 C d 1 + 623 -0.166563 60 C d 1 637 0.166563 61 C d 1 + 123 -0.143353 14 C d 1 137 0.143353 15 C d 1 + 739 0.143353 70 C d 1 753 -0.143353 71 C d 1 + 285 -0.140746 29 C d 1 299 0.140746 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.345416D+00 Symmetry=au + MO Center= 1.1D-13, 8.8D-09, 2.8D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166667 24 C d 1 253 -0.166667 25 C d 1 + 623 0.166667 60 C d 1 637 -0.166667 61 C d 1 + 123 -0.143366 14 C d 1 137 0.143366 15 C d 1 + 739 -0.143366 70 C d 1 753 0.143366 71 C d 1 + 285 -0.140557 29 C d 1 299 0.140557 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.352488D+00 Symmetry=b1u + MO Center= -4.3D-09, -4.3D-10, -1.2D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136781 29 C d -1 297 -0.136781 30 C d -1 + 575 0.136781 55 C d -1 589 -0.136781 56 C d -1 + 311 -0.123992 31 C d -1 325 0.123992 32 C d -1 + 547 -0.123992 53 C d -1 561 0.123992 54 C d -1 + 47 0.122298 7 C d -1 61 -0.122298 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.352666D+00 Symmetry=b2u + MO Center= 8.2D-12, -4.7D-12, -8.4D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.268441 39 C px 409 -3.268441 40 C px + 455 -3.268441 45 C px 469 3.268441 46 C px + 424 -3.090154 42 C s 438 3.090154 43 C s + 340 -2.431891 35 C py 354 -2.431891 36 C py + 512 -2.431891 49 C py 526 -2.431891 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.356106D+00 Symmetry=b2g + MO Center= -7.2D-09, -4.2D-10, -5.1D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135644 29 C d -1 297 -0.135644 30 C d -1 + 575 -0.135644 55 C d -1 589 0.135644 56 C d -1 + 343 0.125782 35 C d -1 357 -0.125782 36 C d -1 + 515 -0.125782 49 C d -1 529 0.125782 50 C d -1 + 239 0.124581 24 C d 1 253 0.124581 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.359602D+00 Symmetry=b2u + MO Center= 4.3D-11, -8.8D-13, 5.2D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.306882 39 C py 410 3.306882 40 C py + 456 3.306882 45 C py 470 3.306882 46 C py + 424 2.690395 42 C s 438 -2.690395 43 C s + 338 2.097670 35 C s 352 -2.097670 36 C s + 510 2.097670 49 C s 524 -2.097670 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.362088D+00 Symmetry=b2g + MO Center= -7.2D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259889 39 C d 1 415 0.259889 40 C d 1 + 461 0.259889 45 C d 1 475 0.259889 46 C d 1 + 431 -0.254982 42 C d 1 445 -0.254982 43 C d 1 + 343 0.172294 35 C d -1 357 -0.172294 36 C d -1 + 515 -0.172294 49 C d -1 529 0.172294 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.386032D+00 Symmetry=b3u + MO Center= 1.3D-11, -3.9D-11, 1.6D-10, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.252082 11 N px 765 1.252082 74 N px + 178 1.120268 20 N py 192 -1.120268 21 N py + 674 -1.120268 64 N py 688 1.120268 65 N py + 168 -1.039181 18 H s 170 -1.039181 19 H s + 696 1.039181 66 H s 698 1.039181 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.388459D+00 Symmetry=au + MO Center= -4.1D-07, 4.4D-09, -4.9D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170084 20 N d 1 197 0.170084 21 N d 1 + 679 -0.170084 64 N d 1 693 0.170084 65 N d 1 + 123 0.161319 14 C d 1 137 -0.161319 15 C d 1 + 739 0.161319 70 C d 1 753 -0.161319 71 C d 1 + 239 0.132360 24 C d 1 253 -0.132360 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.388466D+00 Symmetry=b3g + MO Center= 4.1D-07, 3.4D-10, -5.4D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170072 20 N d 1 197 0.170072 21 N d 1 + 679 0.170072 64 N d 1 693 -0.170072 65 N d 1 + 123 0.161312 14 C d 1 137 -0.161312 15 C d 1 + 739 -0.161312 70 C d 1 753 0.161312 71 C d 1 + 239 0.132385 24 C d 1 253 -0.132385 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.391204D+00 Symmetry=ag + MO Center= 1.5D-12, 1.3D-14, 5.3D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268045 11 N px 765 -1.268045 74 N px + 178 1.144796 20 N py 192 -1.144796 21 N py + 674 1.144796 64 N py 688 -1.144796 65 N py + 265 -1.088871 28 N px 599 1.088871 57 N px + 168 -1.053900 18 H s 170 -1.053900 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.405431D+00 Symmetry=b1g + MO Center= 7.2D-12, -3.5D-12, 7.7D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.247478 7 C py 58 3.247478 8 C py + 808 -3.247478 77 C py 822 -3.247478 78 C py + 117 -2.803168 14 C px 131 2.803168 15 C px + 733 -2.803168 70 C px 747 2.803168 71 C px + 233 -2.301117 24 C px 247 2.301117 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.408011D+00 Symmetry=b2u + MO Center= 5.3D-11, -4.4D-12, 2.7D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493042 7 C py 58 3.493042 8 C py + 808 3.493042 77 C py 822 3.493042 78 C py + 117 -3.067283 14 C px 131 3.067283 15 C px + 733 3.067283 70 C px 747 -3.067283 71 C px + 233 -2.744089 24 C px 247 2.744089 25 C px + + Vector 534 Occ=0.000000D+00 E= 1.408060D+00 Symmetry=b3u + MO Center= -9.5D-12, 8.6D-12, -2.3D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.994978 35 C s 352 1.994978 36 C s + 510 -1.994978 49 C s 524 -1.994978 50 C s + 367 1.812376 37 N px 381 1.812376 38 N px + 483 1.812376 47 N px 497 1.812376 48 N px + 340 -1.413329 35 C py 354 1.413329 36 C py + + Vector 535 Occ=0.000000D+00 E= 1.414257D+00 Symmetry=b1g + MO Center= 9.2D-12, 9.3D-12, 1.3D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.453430 31 C py 322 3.453430 32 C py + 544 -3.453430 53 C py 558 -3.453430 54 C py + 340 -2.650046 35 C py 354 -2.650046 36 C py + 512 2.650046 49 C py 526 2.650046 50 C py + 266 2.389358 28 N py 600 -2.389358 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.420428D+00 Symmetry=b1u + MO Center= -1.4D-08, -2.0D-10, -2.0D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167460 28 N pz 601 0.167460 57 N pz + 309 -0.152387 31 C pz 323 -0.152387 32 C pz + 545 -0.152387 53 C pz 559 -0.152387 54 C pz + 345 0.148455 35 C d 1 359 0.148455 36 C d 1 + 517 -0.148455 49 C d 1 531 -0.148455 50 C d 1 + + Vector 537 Occ=0.000000D+00 E= 1.420453D+00 Symmetry=b2u + MO Center= 1.2D-11, 7.0D-12, -2.9D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.193287 35 C py 354 -3.193287 36 C py + 512 -3.193287 49 C py 526 -3.193287 50 C py + 308 3.098851 31 C py 322 3.098851 32 C py + 544 3.098851 53 C py 558 3.098851 54 C py + 266 2.173890 28 N py 600 2.173890 57 N py + + Vector 538 Occ=0.000000D+00 E= 1.421801D+00 Symmetry=b2g + MO Center= 1.8D-08, -1.2D-10, -6.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154178 28 N pz 601 -0.154178 57 N pz + 345 0.149337 35 C d 1 359 0.149337 36 C d 1 + 517 0.149337 49 C d 1 531 0.149337 50 C d 1 + 313 -0.143442 31 C d 1 327 -0.143442 32 C d 1 + 549 -0.143442 53 C d 1 563 -0.143442 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.429906D+00 Symmetry=b3g + MO Center= 8.9D-09, 3.8D-10, 2.3D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245698 35 C pz 355 -0.245698 36 C pz + 513 0.245698 49 C pz 527 -0.245698 50 C pz + 313 0.244411 31 C d 1 327 -0.244411 32 C d 1 + 549 -0.244411 53 C d 1 563 0.244411 54 C d 1 + 345 -0.229000 35 C d 1 359 0.229000 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.433960D+00 Symmetry=ag + MO Center= 7.3D-12, -1.5D-13, 2.1D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.150623 14 C px 131 -2.150623 15 C px + 733 2.150623 70 C px 747 2.150623 71 C px + 233 -2.114544 24 C px 247 -2.114544 25 C px + 617 2.114544 60 C px 631 2.114544 61 C px + 280 -2.029070 29 C py 294 2.029070 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.435149D+00 Symmetry=au + MO Center= -8.9D-09, 4.6D-10, -1.0D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300568 35 C pz 355 -0.300568 36 C pz + 513 -0.300568 49 C pz 527 0.300568 50 C pz + 313 0.246294 31 C d 1 327 -0.246294 32 C d 1 + 549 0.246294 53 C d 1 563 -0.246294 54 C d 1 + 345 -0.235681 35 C d 1 359 0.235681 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.435330D+00 Symmetry=b3u + MO Center= 1.1D-12, -6.5D-13, 1.6D-10, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357494 24 C px 247 2.357494 25 C px + 617 2.357494 60 C px 631 2.357494 61 C px + 306 -2.014334 31 C s 320 -2.014334 32 C s + 542 2.014334 53 C s 556 2.014334 54 C s + 280 1.710487 29 C py 294 -1.710487 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442771D+00 Symmetry=ag + MO Center= 5.6D-12, 2.6D-12, 2.7D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.197847 35 C s 352 -2.197847 36 C s + 510 -2.197847 49 C s 524 -2.197847 50 C s + 278 2.079196 29 C s 292 2.079196 30 C s + 570 2.079196 55 C s 584 2.079196 56 C s + 307 1.777615 31 C px 321 1.777615 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.461393D+00 Symmetry=b3g + MO Center= 3.7D-11, 1.2D-11, 2.1D-14, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219749 14 C d -1 135 0.219749 15 C d -1 + 737 0.219749 70 C d -1 751 0.219749 71 C d -1 + 151 -0.176424 16 C d 1 165 0.176424 17 C d 1 + 711 0.176424 68 C d 1 725 -0.176424 69 C d 1 + 211 0.163109 22 C d 1 225 -0.163109 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.461411D+00 Symmetry=au + MO Center= 4.7D-11, -1.8D-10, 1.2D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219627 14 C d -1 135 0.219627 15 C d -1 + 737 -0.219627 70 C d -1 751 -0.219627 71 C d -1 + 151 -0.176138 16 C d 1 165 0.176138 17 C d 1 + 711 -0.176138 68 C d 1 725 0.176138 69 C d 1 + 211 0.162790 22 C d 1 225 -0.162790 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.463016D+00 Symmetry=au + MO Center= -7.5D-09, -1.7D-08, -9.4D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306044 42 C d 1 445 -0.306044 43 C d 1 + 401 -0.272413 39 C d 1 415 0.272413 40 C d 1 + 461 -0.272413 45 C d 1 475 0.272413 46 C d 1 + 371 -0.184980 37 N d -1 385 -0.184980 38 N d -1 + 487 0.184980 47 N d -1 501 0.184980 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.464619D+00 Symmetry=b1u + MO Center= 1.9D-08, -2.0D-09, -6.6D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230173 24 C d -1 251 -0.230173 25 C d -1 + 621 0.230173 60 C d -1 635 -0.230173 61 C d -1 + 183 -0.204580 20 N d 1 197 -0.204580 21 N d 1 + 679 0.204580 64 N d 1 693 0.204580 65 N d 1 + 121 -0.160745 14 C d -1 135 0.160745 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.465202D+00 Symmetry=b2g + MO Center= -1.9D-08, 1.3D-08, 1.2D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229105 24 C d -1 251 -0.229105 25 C d -1 + 621 -0.229105 60 C d -1 635 0.229105 61 C d -1 + 183 -0.203519 20 N d 1 197 -0.203519 21 N d 1 + 679 -0.203519 64 N d 1 693 -0.203519 65 N d 1 + 121 -0.177189 14 C d -1 135 0.177189 15 C d -1 + + Vector 549 Occ=0.000000D+00 E= 1.465284D+00 Symmetry=b1g + MO Center= -3.6D-15, -3.6D-12, 2.1D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.767675 7 C px 57 -1.767675 8 C px + 807 1.767675 77 C px 821 -1.767675 78 C px + 71 -1.498746 9 C px 85 1.498746 10 C px + 779 -1.498746 75 C px 793 1.498746 76 C px + 234 -1.491166 24 C py 248 -1.491166 25 C py + + Vector 550 Occ=0.000000D+00 E= 1.465900D+00 Symmetry=b2u + MO Center= -1.7D-11, -3.1D-13, -6.3D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708154 7 C px 57 -1.708154 8 C px + 807 -1.708154 77 C px 821 1.708154 78 C px + 234 -1.512164 24 C py 248 -1.512164 25 C py + 618 -1.512164 60 C py 632 -1.512164 61 C py + 71 -1.469949 9 C px 85 1.469949 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.468324D+00 Symmetry=b3g + MO Center= -3.8D-07, 1.7D-09, 4.3D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249193 24 C d -1 251 0.249193 25 C d -1 + 621 0.249193 60 C d -1 635 0.249193 61 C d -1 + 209 -0.167022 22 C d -1 223 -0.167022 23 C d -1 + 649 -0.167022 62 C d -1 663 -0.167022 63 C d -1 + 119 0.165573 14 C pz 133 -0.165573 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.468423D+00 Symmetry=b3u + MO Center= 7.7D-12, 1.9D-12, 4.8D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.734696 35 C px 353 2.734696 36 C px + 511 2.734696 49 C px 525 2.734696 50 C px + 308 2.461467 31 C py 322 -2.461467 32 C py + 544 -2.461467 53 C py 558 2.461467 54 C py + 278 2.395092 29 C s 292 2.395092 30 C s + + Vector 553 Occ=0.000000D+00 E= 1.468438D+00 Symmetry=au + MO Center= 4.0D-07, 2.2D-09, 1.0D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246097 24 C d -1 251 0.246097 25 C d -1 + 621 -0.246097 60 C d -1 635 -0.246097 61 C d -1 + 209 -0.164754 22 C d -1 223 -0.164754 23 C d -1 + 649 0.164754 62 C d -1 663 0.164754 63 C d -1 + 119 0.163208 14 C pz 133 -0.163208 15 C pz + + Vector 554 Occ=0.000000D+00 E= 1.470583D+00 Symmetry=b1u + MO Center= 1.6D-07, 6.6D-11, 1.1D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173208 28 N pz 601 0.173208 57 N pz + 309 -0.149532 31 C pz 323 -0.149532 32 C pz + 545 -0.149532 53 C pz 559 -0.149532 54 C pz + 211 0.138514 22 C d 1 225 0.138514 23 C d 1 + 651 -0.138514 62 C d 1 665 -0.138514 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.471442D+00 Symmetry=b2g + MO Center= -1.6D-07, 7.6D-10, 6.1D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186303 28 N pz 601 -0.186303 57 N pz + 309 -0.159463 31 C pz 323 -0.159463 32 C pz + 545 0.159463 53 C pz 559 0.159463 54 C pz + 211 0.145154 22 C d 1 225 0.145154 23 C d 1 + 651 0.145154 62 C d 1 665 0.145154 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477572D+00 Symmetry=b3u + MO Center= 2.7D-11, 1.6D-13, 5.8D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.544007 31 C s 320 2.544007 32 C s + 542 -2.544007 53 C s 556 -2.544007 54 C s + 338 -1.890155 35 C s 352 -1.890155 36 C s + 510 1.890155 49 C s 524 1.890155 50 C s + 394 1.568737 39 C s 408 1.568737 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479644D+00 Symmetry=ag + MO Center= 9.3D-12, 2.3D-12, -6.4D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.714592 31 C s 320 1.714592 32 C s + 542 1.714592 53 C s 556 1.714592 54 C s + 338 -1.682403 35 C s 352 -1.682403 36 C s + 510 -1.682403 49 C s 524 -1.682403 50 C s + 426 1.643731 42 C py 440 -1.643731 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.484366D+00 Symmetry=b1u + MO Center= -4.4D-10, 4.9D-10, 1.0D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211111 11 N pz 767 0.211111 74 N pz + 151 -0.184014 16 C d 1 165 -0.184014 17 C d 1 + 711 0.184014 68 C d 1 725 0.184014 69 C d 1 + 45 -0.178403 7 C pz 59 -0.178403 8 C pz + 809 -0.178403 77 C pz 823 -0.178403 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.484500D+00 Symmetry=b2g + MO Center= -2.2D-10, 8.6D-10, 9.7D-14, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.209933 11 N pz 767 -0.209933 74 N pz + 151 -0.187966 16 C d 1 165 -0.187966 17 C d 1 + 711 -0.187966 68 C d 1 725 -0.187966 69 C d 1 + 45 -0.177321 7 C pz 59 -0.177321 8 C pz + 809 0.177321 77 C pz 823 0.177321 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.490831D+00 Symmetry=b3g + MO Center= -8.6D-10, -9.2D-11, -9.1D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271369 7 C d 1 63 -0.271369 8 C d 1 + 813 -0.271369 77 C d 1 827 0.271369 78 C d 1 + 103 0.236313 11 N d -1 769 0.236313 74 N d -1 + 17 -0.190261 3 C d 1 31 0.190261 4 C d 1 + 845 0.190261 81 C d 1 859 -0.190261 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.490835D+00 Symmetry=au + MO Center= -3.3D-11, -1.6D-10, -2.2D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271513 7 C d 1 63 -0.271513 8 C d 1 + 813 0.271513 77 C d 1 827 -0.271513 78 C d 1 + 103 0.236356 11 N d -1 769 -0.236356 74 N d -1 + 17 -0.190384 3 C d 1 31 0.190384 4 C d 1 + 845 -0.190384 81 C d 1 859 0.190384 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.498885D+00 Symmetry=b3g + MO Center= -1.1D-08, 1.5D-09, 3.8D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356910 42 C d -1 443 0.356910 43 C d -1 + 401 -0.256698 39 C d 1 415 0.256698 40 C d 1 + 461 0.256698 45 C d 1 475 -0.256698 46 C d 1 + 371 -0.197777 37 N d -1 385 -0.197777 38 N d -1 + 487 -0.197777 47 N d -1 501 -0.197777 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.499378D+00 Symmetry=b1u + MO Center= 2.1D-09, -1.5D-09, 4.6D-13, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319593 42 C d -1 443 -0.319593 43 C d -1 + 401 -0.252564 39 C d 1 415 -0.252564 40 C d 1 + 461 0.252564 45 C d 1 475 0.252564 46 C d 1 + 343 0.196082 35 C d -1 357 -0.196082 36 C d -1 + 515 0.196082 49 C d -1 529 -0.196082 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.511814D+00 Symmetry=b1u + MO Center= 5.4D-07, -5.1D-10, -1.0D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311517 3 C d -1 29 -0.311517 4 C d -1 + 843 0.311517 81 C d -1 857 -0.311517 82 C d -1 + 105 0.163799 11 N d 1 771 -0.163799 74 N d 1 + 47 0.120436 7 C d -1 61 -0.120436 8 C d -1 + 811 0.120436 77 C d -1 825 -0.120436 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.511859D+00 Symmetry=b2g + MO Center= -5.4D-07, -4.0D-10, -1.2D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311039 3 C d -1 29 -0.311039 4 C d -1 + 843 -0.311039 81 C d -1 857 0.311039 82 C d -1 + 105 0.163484 11 N d 1 771 0.163484 74 N d 1 + 47 0.120300 7 C d -1 61 -0.120300 8 C d -1 + 811 -0.120300 77 C d -1 825 0.120300 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.521260D+00 Symmetry=au + MO Center= -5.7D-08, -6.8D-11, -4.8D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180513 28 N d -1 603 -0.180513 57 N d -1 + 311 -0.169783 31 C d -1 325 -0.169783 32 C d -1 + 547 0.169783 53 C d -1 561 0.169783 54 C d -1 + 75 0.158381 9 C d -1 89 0.158381 10 C d -1 + 783 -0.158381 75 C d -1 797 -0.158381 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.521351D+00 Symmetry=b3g + MO Center= 5.7D-08, 7.7D-11, -3.6D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178331 28 N d -1 603 0.178331 57 N d -1 + 311 -0.169134 31 C d -1 325 -0.169134 32 C d -1 + 547 -0.169134 53 C d -1 561 -0.169134 54 C d -1 + 75 0.158166 9 C d -1 89 0.158166 10 C d -1 + 783 0.158166 75 C d -1 797 0.158166 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539966D+00 Symmetry=b1g + MO Center= 5.3D-12, 2.8D-13, 8.7D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.862943 18 H s 170 -1.862943 19 H s + 696 -1.862943 66 H s 698 1.862943 67 H s + 178 -1.646969 20 N py 192 -1.646969 21 N py + 674 1.646969 64 N py 688 1.646969 65 N py + 176 1.327393 20 N s 190 -1.327393 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.540525D+00 Symmetry=b2u + MO Center= 1.1D-12, 2.7D-12, 5.3D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961075 18 H s 170 -1.961075 19 H s + 696 1.961075 66 H s 698 -1.961075 67 H s + 178 -1.784173 20 N py 192 -1.784173 21 N py + 674 -1.784173 64 N py 688 -1.784173 65 N py + 176 1.378959 20 N s 190 -1.378959 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.542607D+00 Symmetry=b3u + MO Center= 3.1D-12, 4.5D-12, -9.4D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.801929 29 C s 292 2.801929 30 C s + 570 -2.801929 55 C s 584 -2.801929 56 C s + 232 -1.895272 24 C s 246 -1.895272 25 C s + 616 1.895272 60 C s 630 1.895272 61 C s + 70 1.657255 9 C s 84 1.657255 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.543615D+00 Symmetry=b2g + MO Center= -1.5D-09, -2.0D-10, -2.2D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240311 35 C d -1 357 -0.240311 36 C d -1 + 515 -0.240311 49 C d -1 529 0.240311 50 C d -1 + 271 -0.170208 28 N d 1 605 -0.170208 57 N d 1 + 399 0.166487 39 C d -1 413 -0.166487 40 C d -1 + 459 -0.166487 45 C d -1 473 0.166487 46 C d -1 + + Vector 572 Occ=0.000000D+00 E= 1.543938D+00 Symmetry=ag + MO Center= -2.1D-11, 2.3D-12, -1.3D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.206419 29 C s 292 2.206419 30 C s + 570 2.206419 55 C s 584 2.206419 56 C s + 70 1.872521 9 C s 84 1.872521 10 C s + 778 1.872521 75 C s 792 1.872521 76 C s + 232 -1.659618 24 C s 246 -1.659618 25 C s + + Vector 573 Occ=0.000000D+00 E= 1.554036D+00 Symmetry=b1g + MO Center= -3.2D-12, -1.8D-12, -2.9D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.924809 39 C px 409 -2.924809 40 C px + 455 2.924809 45 C px 469 -2.924809 46 C px + 278 2.647528 29 C s 292 -2.647528 30 C s + 570 -2.647528 55 C s 584 2.647528 56 C s + 394 1.878908 39 C s 408 -1.878908 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.555033D+00 Symmetry=b1u + MO Center= -1.9D-09, 2.5D-10, -6.0D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277385 28 N d 1 605 -0.277385 57 N d 1 + 311 -0.180836 31 C d -1 325 0.180836 32 C d -1 + 547 -0.180836 53 C d -1 561 0.180836 54 C d -1 + 399 -0.176810 39 C d -1 413 0.176810 40 C d -1 + 459 -0.176810 45 C d -1 473 0.176810 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.571069D+00 Symmetry=b2g + MO Center= 8.8D-10, -1.8D-10, 4.4D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262347 28 N d 1 605 0.262347 57 N d 1 + 371 -0.168404 37 N d -1 385 0.168404 38 N d -1 + 487 0.168404 47 N d -1 501 -0.168404 48 N d -1 + 311 -0.163330 31 C d -1 325 0.163330 32 C d -1 + 547 0.163330 53 C d -1 561 -0.163330 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.572319D+00 Symmetry=au + MO Center= -3.1D-10, 5.0D-10, -5.9D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169960 7 C d -1 61 0.169960 8 C d -1 + 811 -0.169960 77 C d -1 825 -0.169960 78 C d -1 + 75 -0.167325 9 C d -1 89 -0.167325 10 C d -1 + 783 0.167325 75 C d -1 797 0.167325 76 C d -1 + 103 -0.159606 11 N d -1 769 0.159606 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.572335D+00 Symmetry=b3g + MO Center= -3.3D-10, -1.3D-10, -1.3D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169897 7 C d -1 61 0.169897 8 C d -1 + 811 0.169897 77 C d -1 825 0.169897 78 C d -1 + 75 -0.167262 9 C d -1 89 -0.167262 10 C d -1 + 783 -0.167262 75 C d -1 797 -0.167262 76 C d -1 + 103 -0.159558 11 N d -1 769 -0.159558 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584712D+00 Symmetry=b1g + MO Center= 1.8D-11, -2.3D-12, 1.6D-11, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.661537 29 C s 292 4.661537 30 C s + 570 4.661537 55 C s 584 -4.661537 56 C s + 70 4.267538 9 C s 84 -4.267538 10 C s + 778 -4.267538 75 C s 792 4.267538 76 C s + 232 3.370439 24 C s 246 -3.370439 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.586130D+00 Symmetry=b2u + MO Center= 4.2D-12, 7.6D-14, 5.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.286910 14 C s 130 -3.286910 15 C s + 732 3.286910 70 C s 746 -3.286910 71 C s + 70 -2.744303 9 C s 84 2.744303 10 C s + 778 -2.744303 75 C s 792 2.744303 76 C s + 232 -2.635449 24 C s 246 2.635449 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.591632D+00 Symmetry=b1u + MO Center= -4.6D-10, 7.9D-11, -5.2D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286564 39 C d -1 413 -0.286564 40 C d -1 + 459 0.286564 45 C d -1 473 -0.286564 46 C d -1 + 343 0.160813 35 C d -1 357 -0.160813 36 C d -1 + 429 -0.161476 42 C d -1 443 0.161476 43 C d -1 + 515 0.160813 49 C d -1 529 -0.160813 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.595457D+00 Symmetry=b2u + MO Center= 3.7D-12, 4.7D-12, -1.9D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.643747 9 C s 84 -5.643747 10 C s + 778 5.643747 75 C s 792 -5.643747 76 C s + 42 -3.799223 7 C s 56 3.799223 8 C s + 806 -3.799223 77 C s 820 3.799223 78 C s + 278 -3.488339 29 C s 292 3.488339 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.597198D+00 Symmetry=ag + MO Center= -1.7D-13, 5.2D-13, 7.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.480949 29 C s 292 -3.480949 30 C s + 570 -3.480949 55 C s 584 -3.480949 56 C s + 70 3.337750 9 C s 84 3.337750 10 C s + 778 3.337750 75 C s 792 3.337750 76 C s + 116 -2.746955 14 C s 130 -2.746955 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.598246D+00 Symmetry=b1g + MO Center= -5.9D-12, 8.6D-12, 9.8D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.462015 9 C s 84 -4.462015 10 C s + 778 -4.462015 75 C s 792 4.462015 76 C s + 42 -3.962783 7 C s 56 3.962783 8 C s + 806 3.962783 77 C s 820 -3.962783 78 C s + 44 2.490906 7 C py 58 2.490906 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600903D+00 Symmetry=b3u + MO Center= 2.7D-11, 3.0D-12, 2.9D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.770093 9 C s 84 3.770093 10 C s + 778 -3.770093 75 C s 792 -3.770093 76 C s + 278 -3.269381 29 C s 292 -3.269381 30 C s + 570 3.269381 55 C s 584 3.269381 56 C s + 116 -3.165852 14 C s 130 -3.165852 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.605438D+00 Symmetry=b2u + MO Center= -2.8D-12, -2.9D-12, -2.6D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.203653 29 C s 292 -4.203653 30 C s + 570 4.203653 55 C s 584 -4.203653 56 C s + 232 -2.484045 24 C s 246 2.484045 25 C s + 616 -2.484045 60 C s 630 2.484045 61 C s + 307 2.315374 31 C px 321 -2.315374 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.617439D+00 Symmetry=b2g + MO Center= 8.1D-08, 8.2D-10, 6.8D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204316 20 N d -1 195 -0.204316 21 N d -1 + 677 -0.204316 64 N d -1 691 0.204316 65 N d -1 + 149 0.162938 16 C d -1 163 -0.162938 17 C d -1 + 709 -0.162938 68 C d -1 723 0.162938 69 C d -1 + 151 -0.159616 16 C d 1 165 -0.159616 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617994D+00 Symmetry=b1u + MO Center= -8.0D-08, 8.2D-10, 9.3D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200660 20 N d -1 195 -0.200660 21 N d -1 + 677 0.200660 64 N d -1 691 -0.200660 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155617 16 C d 1 165 -0.155617 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.624173D+00 Symmetry=au + MO Center= -3.7D-11, -7.4D-10, -1.6D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238576 20 N d -1 195 0.238576 21 N d -1 + 677 -0.238576 64 N d -1 691 -0.238576 65 N d -1 + 211 0.168660 22 C d 1 225 -0.168660 23 C d 1 + 651 0.168660 62 C d 1 665 -0.168660 63 C d 1 + 151 -0.167494 16 C d 1 165 0.167494 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.624175D+00 Symmetry=b3g + MO Center= -1.7D-10, -8.5D-10, -1.4D-15, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238584 20 N d -1 195 0.238584 21 N d -1 + 677 0.238584 64 N d -1 691 0.238584 65 N d -1 + 211 0.168658 22 C d 1 225 -0.168658 23 C d 1 + 651 -0.168658 62 C d 1 665 0.168658 63 C d 1 + 151 -0.167495 16 C d 1 165 0.167495 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625754D+00 Symmetry=b1g + MO Center= -6.9D-13, -6.8D-13, 2.0D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.927735 39 C py 410 3.927735 40 C py + 456 -3.927735 45 C py 470 -3.927735 46 C py + 395 2.917471 39 C px 409 -2.917471 40 C px + 455 2.917471 45 C px 469 -2.917471 46 C px + 307 -2.449588 31 C px 321 2.449588 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.637210D+00 Symmetry=ag + MO Center= -1.3D-11, 3.2D-12, -2.1D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.854163 42 C s 438 5.854163 43 C s + 394 -3.572695 39 C s 408 -3.572695 40 C s + 454 -3.572695 45 C s 468 -3.572695 46 C s + 426 2.380642 42 C py 440 -2.380642 43 C py + 70 -1.944062 9 C s 84 -1.944062 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.638476D+00 Symmetry=b2g + MO Center= -2.0D-10, -4.3D-11, 4.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291863 11 N d 1 771 0.291863 74 N d 1 + 15 -0.210229 3 C d -1 29 0.210229 4 C d -1 + 843 0.210229 81 C d -1 857 -0.210229 82 C d -1 + 17 0.196874 3 C d 1 31 0.196874 4 C d 1 + 845 0.196874 81 C d 1 859 0.196874 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.638481D+00 Symmetry=b1u + MO Center= -1.6D-10, -4.3D-11, 1.8D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291655 11 N d 1 771 -0.291655 74 N d 1 + 15 -0.210070 3 C d -1 29 0.210070 4 C d -1 + 843 -0.210070 81 C d -1 857 0.210070 82 C d -1 + 17 0.196686 3 C d 1 31 0.196686 4 C d 1 + 845 -0.196686 81 C d 1 859 -0.196686 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.676481D+00 Symmetry=b3u + MO Center= -8.4D-12, 1.1D-11, 2.0D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575017 9 C s 84 3.575017 10 C s + 778 -3.575017 75 C s 792 -3.575017 76 C s + 117 2.040656 14 C px 131 2.040656 15 C px + 733 2.040656 70 C px 747 2.040656 71 C px + 366 1.942217 37 N s 380 1.942217 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.679134D+00 Symmetry=ag + MO Center= -2.0D-13, 7.8D-12, -8.8D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588946 9 C s 84 3.588946 10 C s + 778 3.588946 75 C s 792 3.588946 76 C s + 117 2.005550 14 C px 131 2.005550 15 C px + 733 -2.005550 70 C px 747 -2.005550 71 C px + 118 -1.742152 14 C py 132 1.742152 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.688393D+00 Symmetry=b1g + MO Center= -7.9D-13, -6.6D-12, 2.8D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045590 9 C s 84 -4.045590 10 C s + 778 -4.045590 75 C s 792 4.045590 76 C s + 117 2.923696 14 C px 131 -2.923696 15 C px + 733 2.923696 70 C px 747 -2.923696 71 C px + 233 -2.138249 24 C px 247 2.138249 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689749D+00 Symmetry=b2u + MO Center= -1.7D-11, -6.4D-12, -1.0D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.580576 9 C s 84 -3.580576 10 C s + 778 3.580576 75 C s 792 -3.580576 76 C s + 117 2.611345 14 C px 131 -2.611345 15 C px + 733 -2.611345 70 C px 747 2.611345 71 C px + 233 -2.499368 24 C px 247 2.499368 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.701828D+00 Symmetry=b3u + MO Center= -5.1D-12, -7.0D-12, 1.5D-11, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.159055 29 C s 292 2.159055 30 C s + 570 -2.159055 55 C s 584 -2.159055 56 C s + 366 -1.748949 37 N s 380 -1.748949 38 N s + 482 1.748949 47 N s 496 1.748949 48 N s + 234 -1.400310 24 C py 248 1.400310 25 C py + + Vector 599 Occ=0.000000D+00 E= 1.728918D+00 Symmetry=ag + MO Center= 4.4D-13, -1.6D-12, -2.1D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.639843 42 C s 438 1.639843 43 C s + 176 1.534492 20 N s 190 1.534492 21 N s + 672 1.534492 64 N s 686 1.534492 65 N s + 366 -1.343746 37 N s 380 -1.343746 38 N s + 482 -1.343746 47 N s 496 -1.343746 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.733908D+00 Symmetry=b2u + MO Center= 2.8D-11, -7.1D-12, -1.1D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.075375 3 C s 24 -5.075375 4 C s + 838 5.075375 81 C s 852 -5.075375 82 C s + 144 4.871193 16 C s 158 -4.871193 17 C s + 704 4.871193 68 C s 718 -4.871193 69 C s + 204 -4.638086 22 C s 218 4.638086 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.738145D+00 Symmetry=b1g + MO Center= 5.9D-12, 3.7D-13, -2.8D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.654848 3 C s 24 -5.654848 4 C s + 838 -5.654848 81 C s 852 5.654848 82 C s + 204 -4.749073 22 C s 218 4.749073 23 C s + 644 4.749073 62 C s 658 -4.749073 63 C s + 144 4.673491 16 C s 158 -4.673491 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.746343D+00 Symmetry=b3u + MO Center= 1.2D-12, 6.1D-12, 3.1D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.684362 22 C s 218 -3.684362 23 C s + 644 3.684362 62 C s 658 3.684362 63 C s + 144 3.627089 16 C s 158 3.627089 17 C s + 704 -3.627089 68 C s 718 -3.627089 69 C s + 117 -2.502149 14 C px 131 -2.502149 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.746551D+00 Symmetry=ag + MO Center= -7.1D-12, 5.2D-12, -7.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 4.066595 16 C s 158 4.066595 17 C s + 704 4.066595 68 C s 718 4.066595 69 C s + 204 -3.938124 22 C s 218 -3.938124 23 C s + 644 -3.938124 62 C s 658 -3.938124 63 C s + 117 -2.496141 14 C px 131 -2.496141 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.767058D+00 Symmetry=b3u + MO Center= 8.3D-12, -6.3D-13, 1.7D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.642675 16 C s 158 3.642675 17 C s + 704 -3.642675 68 C s 718 -3.642675 69 C s + 204 -3.370612 22 C s 218 -3.370612 23 C s + 644 3.370612 62 C s 658 3.370612 63 C s + 176 -2.418310 20 N s 190 -2.418310 21 N s + + Vector 605 Occ=0.000000D+00 E= 1.773371D+00 Symmetry=ag + MO Center= -7.1D-14, 2.1D-12, 6.1D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.432151 22 C s 218 -3.432151 23 C s + 644 -3.432151 62 C s 658 -3.432151 63 C s + 144 3.241576 16 C s 158 3.241576 17 C s + 704 3.241576 68 C s 718 3.241576 69 C s + 424 3.140378 42 C s 438 3.140378 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779445D+00 Symmetry=b2u + MO Center= -3.8D-12, 2.5D-12, -2.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.407318 3 C s 24 -5.407318 4 C s + 838 5.407318 81 C s 852 -5.407318 82 C s + 338 3.945671 35 C s 352 -3.945671 36 C s + 510 3.945671 49 C s 524 -3.945671 50 C s + 339 -2.787125 35 C px 353 2.787125 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.789114D+00 Symmetry=b1g + MO Center= -9.3D-12, -1.9D-13, 4.0D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.924760 3 C s 24 -4.924760 4 C s + 838 -4.924760 81 C s 852 4.924760 82 C s + 339 -3.299136 35 C px 353 3.299136 36 C px + 511 -3.299136 49 C px 525 3.299136 50 C px + 338 3.203194 35 C s 352 -3.203194 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.801073D+00 Symmetry=b3u + MO Center= 1.3D-11, -2.1D-11, -7.5D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.439124 28 N s 598 -3.439124 57 N s + 278 -2.431050 29 C s 292 -2.431050 30 C s + 570 2.431050 55 C s 584 2.431050 56 C s + 308 -2.326460 31 C py 322 2.326460 32 C py + 544 2.326460 53 C py 558 -2.326460 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.805044D+00 Symmetry=ag + MO Center= 1.3D-11, -9.4D-13, 8.8D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.983901 28 N s 598 2.983901 57 N s + 278 -2.880491 29 C s 292 -2.880491 30 C s + 570 -2.880491 55 C s 584 -2.880491 56 C s + 308 -2.635497 31 C py 322 2.635497 32 C py + 544 -2.635497 53 C py 558 2.635497 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.809591D+00 Symmetry=b3u + MO Center= 4.6D-13, 4.9D-11, 1.4D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268868 11 N s 764 -3.268868 74 N s + 44 -2.648079 7 C py 58 2.648079 8 C py + 808 2.648079 77 C py 822 -2.648079 78 C py + 264 2.290372 28 N s 598 -2.290372 57 N s + 176 -2.142536 20 N s 190 -2.142536 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.811580D+00 Symmetry=ag + MO Center= 6.8D-12, 6.4D-13, -1.5D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.731454 11 N s 764 3.731454 74 N s + 264 3.021367 28 N s 598 3.021367 57 N s + 44 -2.607902 7 C py 58 2.607902 8 C py + 808 -2.607902 77 C py 822 2.607902 78 C py + 308 -2.183645 31 C py 322 2.183645 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.817264D+00 Symmetry=ag + MO Center= 2.4D-12, -3.4D-14, -9.9D-15, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.767585 29 C s 292 2.767585 30 C s + 570 2.767585 55 C s 584 2.767585 56 C s + 424 2.380047 42 C s 438 2.380047 43 C s + 306 -2.327880 31 C s 320 -2.327880 32 C s + 542 -2.327880 53 C s 556 -2.327880 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.829215D+00 Symmetry=b1g + MO Center= -3.0D-12, 5.9D-13, 2.9D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.119657 35 C py 354 4.119657 36 C py + 512 -4.119657 49 C py 526 -4.119657 50 C py + 338 3.928410 35 C s 352 -3.928410 36 C s + 510 -3.928410 49 C s 524 3.928410 50 C s + 278 -3.551873 29 C s 292 3.551873 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.832492D+00 Symmetry=b2u + MO Center= 1.8D-11, 7.2D-13, -1.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.051688 20 N s 190 -4.051688 21 N s + 672 4.051688 64 N s 686 -4.051688 65 N s + 338 2.740600 35 C s 352 -2.740600 36 C s + 510 2.740600 49 C s 524 -2.740600 50 C s + 340 2.393373 35 C py 354 2.393373 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.834194D+00 Symmetry=b3u + MO Center= 3.0D-11, -6.5D-12, 2.4D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.310399 11 N s 764 -3.310399 74 N s + 144 2.849741 16 C s 158 2.849741 17 C s + 704 -2.849741 68 C s 718 -2.849741 69 C s + 204 -2.788698 22 C s 218 -2.788698 23 C s + 644 2.788698 62 C s 658 2.788698 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.840909D+00 Symmetry=b1g + MO Center= 9.5D-12, 8.9D-13, 5.1D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250241 3 C s 24 -3.250241 4 C s + 838 -3.250241 81 C s 852 3.250241 82 C s + 278 3.103085 29 C s 292 -3.103085 30 C s + 570 -3.103085 55 C s 584 3.103085 56 C s + 340 -3.027048 35 C py 354 -3.027048 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.844396D+00 Symmetry=b2u + MO Center= 1.9D-11, -2.7D-13, 5.3D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.938172 35 C py 354 -3.938172 36 C py + 512 -3.938172 49 C py 526 -3.938172 50 C py + 278 3.597523 29 C s 292 -3.597523 30 C s + 570 3.597523 55 C s 584 -3.597523 56 C s + 308 3.197768 31 C py 322 3.197768 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.845503D+00 Symmetry=ag + MO Center= -1.4D-11, -1.1D-12, 3.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.740120 28 N s 598 3.740120 57 N s + 98 -3.091183 11 N s 764 -3.091183 74 N s + 204 2.855293 22 C s 218 2.855293 23 C s + 644 2.855293 62 C s 658 2.855293 63 C s + 144 -2.808192 16 C s 158 -2.808192 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847981D+00 Symmetry=b3u + MO Center= -4.5D-12, -6.6D-12, -6.8D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539891 28 N s 598 -2.539891 57 N s + 232 -2.157493 24 C s 246 -2.157493 25 C s + 306 -2.154308 31 C s 320 -2.154308 32 C s + 542 2.154308 53 C s 556 2.154308 54 C s + 616 2.157493 60 C s 630 2.157493 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.851275D+00 Symmetry=ag + MO Center= 9.4D-12, 7.8D-13, 9.2D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.984350 42 C s 438 1.984350 43 C s + 394 -1.377754 39 C s 408 -1.377754 40 C s + 454 -1.377754 45 C s 468 -1.377754 46 C s + 264 1.342334 28 N s 598 1.342334 57 N s + 98 -1.265715 11 N s 764 -1.265715 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.859519D+00 Symmetry=b3u + MO Center= 9.6D-11, -3.6D-11, 1.9D-11, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.530199 28 N s 598 -1.530199 57 N s + 308 -0.955626 31 C py 322 0.955626 32 C py + 544 0.955626 53 C py 558 -0.955626 54 C py + 117 -0.743781 14 C px 131 -0.743781 15 C px + 733 -0.743781 70 C px 747 -0.743781 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.861887D+00 Symmetry=au + MO Center= -2.1D-10, -1.3D-10, -2.0D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494379 35 C pz 355 -0.494379 36 C pz + 513 -0.494379 49 C pz 527 0.494379 50 C pz + 309 -0.337135 31 C pz 323 0.337135 32 C pz + 545 0.337135 53 C pz 559 -0.337135 54 C pz + 373 -0.290632 37 N d 1 387 0.290632 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.868025D+00 Symmetry=b2u + MO Center= -4.1D-12, -1.0D-12, 7.2D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.616074 35 C s 352 -3.616074 36 C s + 510 3.616074 49 C s 524 -3.616074 50 C s + 144 3.393881 16 C s 158 -3.393881 17 C s + 704 3.393881 68 C s 718 -3.393881 69 C s + 204 -3.244352 22 C s 218 3.244352 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.875520D+00 Symmetry=b3g + MO Center= 5.2D-11, 8.8D-11, -4.4D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586612 35 C pz 355 -0.586612 36 C pz + 513 0.586612 49 C pz 527 -0.586612 50 C pz + 309 -0.415076 31 C pz 323 0.415076 32 C pz + 545 -0.415076 53 C pz 559 0.415076 54 C pz + 373 -0.242634 37 N d 1 387 0.242634 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.881255D+00 Symmetry=b1g + MO Center= -2.1D-12, -2.1D-09, 2.1D-11, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.352726 3 C s 24 -3.352726 4 C s + 204 3.360597 22 C s 218 -3.360597 23 C s + 644 -3.360597 62 C s 658 3.360597 63 C s + 838 -3.352726 81 C s 852 3.352726 82 C s + 395 3.222051 39 C px 409 -3.222051 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.893244D+00 Symmetry=b2u + MO Center= 4.9D-12, -1.1D-12, 1.7D-12, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.714425 42 C s 438 -3.714425 43 C s + 306 -3.150007 31 C s 320 3.150007 32 C s + 542 -3.150007 53 C s 556 3.150007 54 C s + 396 3.117816 39 C py 410 3.117816 40 C py + 456 3.117816 45 C py 470 3.117816 46 C py + + Vector 627 Occ=0.000000D+00 E= 1.893466D+00 Symmetry=ag + MO Center= 1.2D-10, 1.3D-12, -4.8D-13, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.376854 16 C s 158 1.376854 17 C s + 704 1.376854 68 C s 718 1.376854 69 C s + 204 -1.325090 22 C s 218 -1.325090 23 C s + 644 -1.325090 62 C s 658 -1.325090 63 C s + 264 1.193265 28 N s 598 1.193265 57 N s + + Vector 628 Occ=0.000000D+00 E= 1.894021D+00 Symmetry=b3u + MO Center= -1.8D-11, -5.7D-12, 1.3D-10, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.999273 29 C s 292 2.999273 30 C s + 570 -2.999273 55 C s 584 -2.999273 56 C s + 204 -2.517041 22 C s 218 -2.517041 23 C s + 644 2.517041 62 C s 658 2.517041 63 C s + 366 -2.108418 37 N s 380 -2.108418 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.909431D+00 Symmetry=ag + MO Center= -1.6D-09, -2.2D-12, 2.5D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.091844 29 C s 292 2.091844 30 C s + 570 2.091844 55 C s 584 2.091844 56 C s + 70 1.550226 9 C s 84 1.550226 10 C s + 778 1.550226 75 C s 792 1.550226 76 C s + 264 1.253345 28 N s 598 1.253345 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.911261D+00 Symmetry=b3u + MO Center= 3.0D-12, -9.6D-13, -8.3D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.798142 28 N s 598 -1.798142 57 N s + 70 1.589786 9 C s 84 1.589786 10 C s + 778 -1.589786 75 C s 792 -1.589786 76 C s + 278 1.345606 29 C s 292 1.345606 30 C s + 570 -1.345606 55 C s 584 -1.345606 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.919601D+00 Symmetry=b1g + MO Center= 7.7D-13, 1.0D-09, -1.5D-12, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.070880 39 C py 410 4.070880 40 C py + 456 -4.070880 45 C py 470 -4.070880 46 C py + 366 3.083876 37 N s 380 -3.083876 38 N s + 482 -3.083876 47 N s 496 3.083876 48 N s + 278 2.558443 29 C s 292 -2.558443 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.921361D+00 Symmetry=au + MO Center= -1.9D-10, -2.9D-10, -1.8D-12, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441352 39 C pz 411 -0.441352 40 C pz + 457 -0.441352 45 C pz 471 0.441352 46 C pz + 431 -0.362347 42 C d 1 445 0.362347 43 C d 1 + 341 0.327600 35 C pz 355 -0.327600 36 C pz + 513 -0.327600 49 C pz 527 0.327600 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.927150D+00 Symmetry=b3u + MO Center= -2.0D-11, -1.5D-11, -1.4D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.158851 11 N s 764 -2.158851 74 N s + 176 1.496834 20 N s 190 1.496834 21 N s + 672 -1.496834 64 N s 686 -1.496834 65 N s + 233 1.037883 24 C px 247 1.037883 25 C px + 617 1.037883 60 C px 631 1.037883 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.927338D+00 Symmetry=ag + MO Center= 5.3D-10, -4.3D-13, 3.6D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.020660 11 N s 764 2.020660 74 N s + 176 1.414315 20 N s 190 1.414315 21 N s + 672 1.414315 64 N s 686 1.414315 65 N s + 116 -0.961347 14 C s 130 -0.961347 15 C s + 732 -0.961347 70 C s 746 -0.961347 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.928833D+00 Symmetry=b2u + MO Center= -1.8D-11, -1.7D-12, -1.1D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.423136 42 C s 438 -2.423136 43 C s + 396 1.818767 39 C py 410 1.818767 40 C py + 456 1.818767 45 C py 470 1.818767 46 C py + 10 1.724591 3 C s 24 -1.724591 4 C s + 366 -1.721875 37 N s 380 1.721875 38 N s + + Vector 636 Occ=0.000000D+00 E= 1.930263D+00 Symmetry=b1u + MO Center= -8.9D-09, 2.2D-10, -7.4D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313063 31 C pz 323 0.313063 32 C pz + 545 0.313063 53 C pz 559 0.313063 54 C pz + 281 -0.270327 29 C pz 295 -0.270327 30 C pz + 573 -0.270327 55 C pz 587 -0.270327 56 C pz + 235 0.245879 24 C pz 249 0.245879 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933901D+00 Symmetry=b2g + MO Center= 9.8D-09, 4.5D-10, 3.4D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308088 31 C pz 323 0.308088 32 C pz + 545 -0.308088 53 C pz 559 -0.308088 54 C pz + 281 -0.272430 29 C pz 295 -0.272430 30 C pz + 573 0.272430 55 C pz 587 0.272430 56 C pz + 235 0.254214 24 C pz 249 0.254214 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.935021D+00 Symmetry=b1g + MO Center= -2.9D-12, 5.7D-11, -1.0D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.423949 39 C py 410 4.423949 40 C py + 456 -4.423949 45 C py 470 -4.423949 46 C py + 425 -2.746012 42 C px 439 2.746012 43 C px + 338 -2.132672 35 C s 352 2.132672 36 C s + 510 2.132672 49 C s 524 -2.132672 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939523D+00 Symmetry=b2u + MO Center= -3.0D-12, 4.6D-12, 2.5D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.733278 42 C s 438 -4.733278 43 C s + 366 -3.287095 37 N s 380 3.287095 38 N s + 482 -3.287095 47 N s 496 3.287095 48 N s + 339 3.230199 35 C px 353 -3.230199 36 C px + 511 -3.230199 49 C px 525 3.230199 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.950915D+00 Symmetry=b1g + MO Center= 3.0D-12, 1.3D-09, -2.2D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 4.918926 35 C px 353 -4.918926 36 C px + 511 4.918926 49 C px 525 -4.918926 50 C px + 338 -3.608759 35 C s 352 3.608759 36 C s + 510 3.608759 49 C s 524 -3.608759 50 C s + 366 -3.462463 37 N s 380 3.462463 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.952682D+00 Symmetry=b2u + MO Center= 3.3D-12, -5.5D-12, -1.2D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.407269 20 N py 192 -1.407269 21 N py + 674 -1.407269 64 N py 688 -1.407269 65 N py + 278 -1.362584 29 C s 292 1.362584 30 C s + 570 -1.362584 55 C s 584 1.362584 56 C s + 10 1.347398 3 C s 24 -1.347398 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.953605D+00 Symmetry=b1g + MO Center= -2.0D-13, 3.6D-11, 6.4D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.885380 35 C px 353 -1.885380 36 C px + 511 1.885380 49 C px 525 -1.885380 50 C px + 366 -1.481074 37 N s 380 1.481074 38 N s + 482 1.481074 47 N s 496 -1.481074 48 N s + 10 1.187383 3 C s 24 -1.187383 4 C s + + Vector 643 Occ=0.000000D+00 E= 1.963385D+00 Symmetry=ag + MO Center= -7.7D-12, -6.2D-13, -2.0D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.343701 28 N s 598 2.343701 57 N s + 308 -1.867411 31 C py 322 1.867411 32 C py + 366 1.869921 37 N s 380 1.869921 38 N s + 482 1.869921 47 N s 496 1.869921 48 N s + 544 -1.867411 53 C py 558 1.867411 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.967545D+00 Symmetry=b3u + MO Center= -5.5D-12, 2.3D-12, -2.0D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.799166 11 N s 764 -1.799166 74 N s + 264 -1.679284 28 N s 598 1.679284 57 N s + 366 -1.632820 37 N s 380 -1.632820 38 N s + 482 1.632820 47 N s 496 1.632820 48 N s + 117 1.536060 14 C px 131 1.536060 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.971202D+00 Symmetry=b1u + MO Center= 2.7D-08, 7.5D-10, 8.6D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277459 7 C pz 59 0.277459 8 C pz + 809 0.277459 77 C pz 823 0.277459 78 C pz + 73 -0.272075 9 C pz 87 -0.272075 10 C pz + 781 -0.272075 75 C pz 795 -0.272075 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.973185D+00 Symmetry=b3g + MO Center= 1.3D-09, -2.9D-10, 7.1D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.558639 39 C pz 411 -0.558639 40 C pz + 457 0.558639 45 C pz 471 -0.558639 46 C pz + 427 -0.431731 42 C pz 441 0.431731 43 C pz + 429 -0.396915 42 C d -1 443 -0.396915 43 C d -1 + 369 -0.223705 37 N pz 383 0.223705 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.974366D+00 Symmetry=b2g + MO Center= -2.8D-08, 7.7D-10, -1.4D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278450 7 C pz 59 0.278450 8 C pz + 809 -0.278450 77 C pz 823 -0.278450 78 C pz + 73 -0.267140 9 C pz 87 -0.267140 10 C pz + 781 0.267140 75 C pz 795 0.267140 76 C pz + 119 0.247899 14 C pz 133 0.247899 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977985D+00 Symmetry=ag + MO Center= 5.0D-10, 2.1D-12, -8.9D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.527666 28 N s 598 2.527666 57 N s + 98 1.824513 11 N s 764 1.824513 74 N s + 233 -1.677220 24 C px 247 -1.677220 25 C px + 617 1.677220 60 C px 631 1.677220 61 C px + 306 -1.473261 31 C s 320 -1.473261 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.982712D+00 Symmetry=b2u + MO Center= -1.3D-11, 1.8D-12, -6.5D-12, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.317138 42 C s 438 -8.317138 43 C s + 394 -6.675756 39 C s 408 6.675756 40 C s + 454 -6.675756 45 C s 468 6.675756 46 C s + 395 -5.343258 39 C px 409 5.343258 40 C px + 455 5.343258 45 C px 469 -5.343258 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.984430D+00 Symmetry=b3u + MO Center= -2.6D-12, 4.1D-12, 1.6D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.253318 28 N s 598 -3.253318 57 N s + 308 -1.875863 31 C py 322 1.875863 32 C py + 544 1.875863 53 C py 558 -1.875863 54 C py + 98 1.609180 11 N s 764 -1.609180 74 N s + 233 -1.466329 24 C px 247 -1.466329 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.984588D+00 Symmetry=au + MO Center= -4.6D-10, -1.0D-09, 9.7D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308470 14 C pz 133 -0.308470 15 C pz + 735 -0.308470 70 C pz 749 0.308470 71 C pz + 77 0.279663 9 C d 1 91 -0.279663 10 C d 1 + 785 0.279663 75 C d 1 799 -0.279663 76 C d 1 + 73 -0.239543 9 C pz 87 0.239543 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.987516D+00 Symmetry=b3g + MO Center= 5.2D-10, -7.5D-10, 1.7D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.385977 39 C pz 411 -0.385977 40 C pz + 457 0.385977 45 C pz 471 -0.385977 46 C pz + 427 -0.300352 42 C pz 441 0.300352 43 C pz + 429 -0.279604 42 C d -1 443 -0.279604 43 C d -1 + 119 0.264227 14 C pz 133 -0.264227 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.989003D+00 Symmetry=b1g + MO Center= 8.3D-12, 2.0D-12, 2.2D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.421932 3 C s 24 -1.421932 4 C s + 838 -1.421932 81 C s 852 1.421932 82 C s + 338 -1.278470 35 C s 352 1.278470 36 C s + 510 1.278470 49 C s 524 -1.278470 50 C s + 366 1.173361 37 N s 380 -1.173361 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.989448D+00 Symmetry=b2u + MO Center= 2.3D-11, 6.5D-12, -7.1D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.188224 42 C s 438 7.188224 43 C s + 394 6.949799 39 C s 408 -6.949799 40 C s + 454 6.949799 45 C s 468 -6.949799 46 C s + 426 -4.617443 42 C py 440 -4.617443 43 C py + 395 4.117081 39 C px 409 -4.117081 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.007564D+00 Symmetry=b2u + MO Center= -2.8D-12, 2.9D-12, -5.0D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -2.307382 39 C s 408 2.307382 40 C s + 454 -2.307382 45 C s 468 2.307382 46 C s + 278 2.195609 29 C s 292 -2.195609 30 C s + 570 2.195609 55 C s 584 -2.195609 56 C s + 424 2.133326 42 C s 438 -2.133326 43 C s + + Vector 656 Occ=0.000000D+00 E= 2.011087D+00 Symmetry=b1g + MO Center= -6.4D-12, -1.9D-11, -1.6D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.110134 29 C s 292 -2.110134 30 C s + 570 -2.110134 55 C s 584 2.110134 56 C s + 308 1.768182 31 C py 322 1.768182 32 C py + 544 -1.768182 53 C py 558 -1.768182 54 C py + 10 -1.755460 3 C s 24 1.755460 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.033199D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.2D-09, -3.5D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258775 42 C d -1 443 -0.258775 43 C d -1 + 235 -0.230827 24 C pz 249 -0.230827 25 C pz + 619 -0.230827 60 C pz 633 -0.230827 61 C pz + 285 0.227087 29 C d 1 299 0.227087 30 C d 1 + 577 -0.227087 55 C d 1 591 -0.227087 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.035083D+00 Symmetry=ag + MO Center= 1.5D-10, -2.0D-13, 4.4D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.348462 37 N s 380 1.348462 38 N s + 482 1.348462 47 N s 496 1.348462 48 N s + 264 1.292179 28 N s 598 1.292179 57 N s + 308 -1.160136 31 C py 322 1.160136 32 C py + 544 -1.160136 53 C py 558 1.160136 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.039288D+00 Symmetry=b3u + MO Center= 4.8D-08, -1.7D-09, 2.9D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.728793 11 N s 764 -1.728793 74 N s + 71 1.392479 9 C px 85 1.392479 10 C px + 779 1.392479 75 C px 793 1.392479 76 C px + 117 1.343802 14 C px 131 1.343802 15 C px + 733 1.343802 70 C px 747 1.343802 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.040773D+00 Symmetry=b2g + MO Center= 1.8D-08, 1.7D-09, -2.6D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233556 11 N d 1 771 0.233556 74 N d 1 + 181 0.224269 20 N d -1 195 -0.224269 21 N d -1 + 677 -0.224269 64 N d -1 691 0.224269 65 N d -1 + 235 0.220578 24 C pz 249 0.220578 25 C pz + 285 -0.219664 29 C d 1 299 -0.219664 30 C d 1 + + Vector 661 Occ=0.000000D+00 E= 2.040788D+00 Symmetry=ag + MO Center= -5.1D-08, 5.0D-12, -8.1D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.458607 11 N s 764 1.458607 74 N s + 117 1.367904 14 C px 131 1.367904 15 C px + 733 -1.367904 70 C px 747 -1.367904 71 C px + 71 1.266175 9 C px 85 1.266175 10 C px + 779 -1.266175 75 C px 793 -1.266175 76 C px + + Vector 662 Occ=0.000000D+00 E= 2.056884D+00 Symmetry=b3u + MO Center= 4.5D-08, -4.3D-10, 2.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600113 11 N s 764 -1.600113 74 N s + 264 -1.432076 28 N s 598 1.432076 57 N s + 42 -1.075385 7 C s 56 -1.075385 8 C s + 806 1.075385 77 C s 820 1.075385 78 C s + 177 -0.797912 20 N px 191 -0.797912 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.058729D+00 Symmetry=b3g + MO Center= -4.8D-11, -1.1D-09, -9.6D-15, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263084 29 C d 1 299 0.263084 30 C d 1 + 577 0.263084 55 C d 1 591 -0.263084 56 C d 1 + 235 0.256801 24 C pz 249 -0.256801 25 C pz + 619 0.256801 60 C pz 633 -0.256801 61 C pz + 209 -0.216751 22 C d -1 223 -0.216751 23 C d -1 + + Vector 664 Occ=0.000000D+00 E= 2.058732D+00 Symmetry=ag + MO Center= -2.0D-08, 1.5D-13, -2.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.474198 28 N s 598 1.474198 57 N s + 98 -1.189899 11 N s 764 -1.189899 74 N s + 306 -0.884635 31 C s 320 -0.884635 32 C s + 542 -0.884635 53 C s 556 -0.884635 54 C s + 232 -0.771847 24 C s 246 -0.771847 25 C s + + Vector 665 Occ=0.000000D+00 E= 2.059142D+00 Symmetry=au + MO Center= -4.2D-10, -1.4D-09, -2.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264700 29 C d 1 299 0.264700 30 C d 1 + 577 -0.264700 55 C d 1 591 0.264700 56 C d 1 + 235 0.258774 24 C pz 249 -0.258774 25 C pz + 619 -0.258774 60 C pz 633 0.258774 61 C pz + 209 -0.217741 22 C d -1 223 -0.217741 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.059237D+00 Symmetry=b1u + MO Center= 1.1D-09, 5.0D-10, 2.2D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376650 42 C d -1 443 -0.376650 43 C d -1 + 427 0.249973 42 C pz 441 0.249973 43 C pz + 271 -0.215077 28 N d 1 605 0.215077 57 N d 1 + 267 0.212129 28 N pz 601 0.212129 57 N pz + 283 0.205033 29 C d -1 297 -0.205033 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.061077D+00 Symmetry=b2u + MO Center= 3.7D-13, -1.0D-12, -3.7D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.737999 42 C s 438 -4.737999 43 C s + 395 -3.305299 39 C px 409 3.305299 40 C px + 455 3.305299 45 C px 469 -3.305299 46 C px + 394 -3.177046 39 C s 408 3.177046 40 C s + 454 -3.177046 45 C s 468 3.177046 46 C s + + Vector 668 Occ=0.000000D+00 E= 2.061705D+00 Symmetry=b3u + MO Center= -8.3D-12, 1.8D-12, -9.8D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.085883 20 N s 190 1.085883 21 N s + 233 1.082507 24 C px 247 1.082507 25 C px + 617 1.082507 60 C px 631 1.082507 61 C px + 672 -1.085883 64 N s 686 -1.085883 65 N s + 204 0.975119 22 C s 218 0.975119 23 C s + + Vector 669 Occ=0.000000D+00 E= 2.065394D+00 Symmetry=b1g + MO Center= 9.0D-12, 1.5D-09, 1.4D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.112125 35 C px 353 -3.112125 36 C px + 511 3.112125 49 C px 525 -3.112125 50 C px + 307 2.683052 31 C px 321 -2.683052 32 C px + 543 2.683052 53 C px 557 -2.683052 54 C px + 338 -2.633153 35 C s 352 2.633153 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.073080D+00 Symmetry=ag + MO Center= -1.2D-08, 4.8D-10, -3.3D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.368260 11 N s 764 1.368260 74 N s + 204 1.136617 22 C s 218 1.136617 23 C s + 644 1.136617 62 C s 658 1.136617 63 C s + 42 -1.060834 7 C s 56 -1.060834 8 C s + 806 -1.060834 77 C s 820 -1.060834 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.081683D+00 Symmetry=b2u + MO Center= 8.0D-13, -7.8D-10, -5.4D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.099675 42 C s 438 5.099675 43 C s + 394 4.758381 39 C s 408 -4.758381 40 C s + 454 4.758381 45 C s 468 -4.758381 46 C s + 426 -3.605854 42 C py 440 -3.605854 43 C py + 395 3.381395 39 C px 409 -3.381395 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.092282D+00 Symmetry=ag + MO Center= 4.0D-10, 2.1D-12, -1.0D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.448302 16 C s 158 1.448302 17 C s + 704 1.448302 68 C s 718 1.448302 69 C s + 118 1.086681 14 C py 132 -1.086681 15 C py + 734 1.086681 70 C py 748 -1.086681 71 C py + 278 1.045844 29 C s 292 1.045844 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.092664D+00 Symmetry=b3u + MO Center= -1.2D-08, -3.7D-12, -1.4D-11, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.443585 16 C s 158 1.443585 17 C s + 704 -1.443585 68 C s 718 -1.443585 69 C s + 118 1.140582 14 C py 132 -1.140582 15 C py + 734 -1.140582 70 C py 748 1.140582 71 C py + 117 -1.034669 14 C px 131 -1.034669 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.097955D+00 Symmetry=b3u + MO Center= 3.5D-08, 6.7D-09, -3.8D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.724229 20 N s 190 0.724229 21 N s + 672 -0.724229 64 N s 686 -0.724229 65 N s + 204 0.659502 22 C s 218 0.659502 23 C s + 644 -0.659502 62 C s 658 -0.659502 63 C s + 338 -0.626898 35 C s 352 -0.626898 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.100717D+00 Symmetry=b1g + MO Center= -1.0D-12, -6.7D-09, 3.8D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.879459 31 C s 320 2.879459 32 C s + 542 2.879459 53 C s 556 -2.879459 54 C s + 278 2.633673 29 C s 292 -2.633673 30 C s + 570 -2.633673 55 C s 584 2.633673 56 C s + 339 -2.570787 35 C px 353 2.570787 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.101426D+00 Symmetry=ag + MO Center= -2.8D-08, 5.6D-13, -1.4D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.268209 35 C s 352 1.268209 36 C s + 510 1.268209 49 C s 524 1.268209 50 C s + 98 0.853612 11 N s 764 0.853612 74 N s + 278 0.793841 29 C s 292 0.793841 30 C s + 570 0.793841 55 C s 584 0.793841 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104866D+00 Symmetry=b2u + MO Center= 2.1D-12, -4.9D-10, 8.9D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.597005 31 C s 320 2.597005 32 C s + 542 -2.597005 53 C s 556 2.597005 54 C s + 278 2.570762 29 C s 292 -2.570762 30 C s + 570 2.570762 55 C s 584 -2.570762 56 C s + 424 2.383867 42 C s 438 -2.383867 43 C s + + Vector 678 Occ=0.000000D+00 E= 2.106711D+00 Symmetry=b2g + MO Center= 6.1D-08, 4.2D-09, -3.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220351 11 N d 1 771 0.220351 74 N d 1 + 77 0.219141 9 C d 1 91 0.219141 10 C d 1 + 183 -0.218210 20 N d 1 197 -0.218210 21 N d 1 + 679 -0.218210 64 N d 1 693 -0.218210 65 N d 1 + 785 0.219141 75 C d 1 799 0.219141 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.108438D+00 Symmetry=b1u + MO Center= -6.5D-08, 4.3D-09, 6.1D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225851 20 N d 1 197 -0.225851 21 N d 1 + 679 0.225851 64 N d 1 693 0.225851 65 N d 1 + 105 0.214118 11 N d 1 771 -0.214118 74 N d 1 + 149 -0.209787 16 C d -1 163 0.209787 17 C d -1 + 709 -0.209786 68 C d -1 723 0.209786 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.111291D+00 Symmetry=b3u + MO Center= 1.8D-09, -1.5D-11, -9.8D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.532929 11 N s 764 -1.532929 74 N s + 264 1.313025 28 N s 598 -1.313025 57 N s + 279 -0.950875 29 C px 293 -0.950875 30 C px + 571 -0.950875 55 C px 585 -0.950875 56 C px + 117 0.883369 14 C px 131 0.883369 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.123462D+00 Symmetry=b3g + MO Center= 4.6D-12, -4.5D-09, 5.0D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315697 11 N d -1 769 0.315697 74 N d -1 + 17 0.265294 3 C d 1 31 -0.265294 4 C d 1 + 845 -0.265294 81 C d 1 859 0.265294 82 C d 1 + 75 -0.244041 9 C d -1 89 -0.244041 10 C d -1 + 783 -0.244041 75 C d -1 797 -0.244041 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.123698D+00 Symmetry=au + MO Center= -1.0D-11, -4.4D-09, 2.2D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315876 11 N d -1 769 -0.315876 74 N d -1 + 17 0.265152 3 C d 1 31 -0.265152 4 C d 1 + 845 0.265152 81 C d 1 859 -0.265152 82 C d 1 + 75 -0.243716 9 C d -1 89 -0.243716 10 C d -1 + 783 0.243716 75 C d -1 797 0.243716 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.126676D+00 Symmetry=ag + MO Center= -6.7D-09, -2.2D-12, -3.0D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.203899 28 N s 598 1.203899 57 N s + 98 1.168637 11 N s 764 1.168637 74 N s + 424 -1.072271 42 C s 438 -1.072271 43 C s + 117 0.963448 14 C px 131 0.963448 15 C px + 733 -0.963448 70 C px 747 -0.963448 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.143075D+00 Symmetry=b2g + MO Center= -1.4D-10, 2.6D-10, -2.0D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290831 31 C d 1 327 0.290831 32 C d 1 + 549 0.290831 53 C d 1 563 0.290831 54 C d 1 + 371 -0.271262 37 N d -1 385 0.271262 38 N d -1 + 487 0.271262 47 N d -1 501 -0.271262 48 N d -1 + 283 -0.235258 29 C d -1 297 0.235258 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.160426D+00 Symmetry=b1g + MO Center= -2.2D-12, 5.8D-10, -5.7D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.447564 39 C py 410 1.447564 40 C py + 456 -1.447564 45 C py 470 -1.447564 46 C py + 340 -1.039134 35 C py 354 -1.039134 36 C py + 512 1.039134 49 C py 526 1.039134 50 C py + 425 -0.950820 42 C px 439 0.950820 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.167093D+00 Symmetry=b3u + MO Center= -2.2D-10, 2.4D-12, -6.8D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721330 37 N s 380 1.721330 38 N s + 482 -1.721330 47 N s 496 -1.721330 48 N s + 264 1.235251 28 N s 598 -1.235251 57 N s + 338 -1.180125 35 C s 352 -1.180125 36 C s + 510 1.180125 49 C s 524 1.180125 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.174429D+00 Symmetry=b2u + MO Center= -6.4D-08, 1.9D-09, 5.7D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.415655 42 C s 438 -1.415655 43 C s + 395 -1.035860 39 C px 409 1.035860 40 C px + 455 1.035860 45 C px 469 -1.035860 46 C px + 366 -0.862734 37 N s 380 0.862734 38 N s + 482 -0.862734 47 N s 496 0.862734 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.177732D+00 Symmetry=b1g + MO Center= 5.5D-08, 7.7D-10, -1.4D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199658 37 N s 380 -1.199658 38 N s + 482 -1.199658 47 N s 496 1.199658 48 N s + 278 1.090613 29 C s 292 -1.090613 30 C s + 570 -1.090613 55 C s 584 1.090613 56 C s + 306 -1.053860 31 C s 320 1.053860 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.185737D+00 Symmetry=b2u + MO Center= 2.6D-14, -1.8D-10, 1.2D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.472488 31 C s 320 1.472488 32 C s + 542 -1.472488 53 C s 556 1.472488 54 C s + 278 1.362428 29 C s 292 -1.362428 30 C s + 570 1.362428 55 C s 584 -1.362428 56 C s + 339 -1.310780 35 C px 353 1.310780 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.186681D+00 Symmetry=b1g + MO Center= 7.7D-09, 6.5D-09, -2.8D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 0.820659 35 C px 353 -0.820659 36 C px + 511 0.820659 49 C px 525 -0.820659 50 C px + 306 0.816497 31 C s 320 -0.816497 32 C s + 542 -0.816497 53 C s 556 0.816497 54 C s + 10 0.796596 3 C s 24 -0.796596 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.187912D+00 Symmetry=b3u + MO Center= -9.5D-08, -9.0D-09, 2.4D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033339 24 C px 247 1.033339 25 C px + 617 1.033339 60 C px 631 1.033339 61 C px + 176 0.833982 20 N s 190 0.833982 21 N s + 672 -0.833982 64 N s 686 -0.833982 65 N s + 178 -0.635044 20 N py 192 0.635044 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.191444D+00 Symmetry=ag + MO Center= 9.3D-08, -1.6D-09, -1.5D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956714 24 C px 247 0.956714 25 C px + 617 -0.956714 60 C px 631 -0.956714 61 C px + 176 0.928461 20 N s 190 0.928461 21 N s + 672 0.928461 64 N s 686 0.928461 65 N s + 178 -0.702155 20 N py 192 0.702155 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192748D+00 Symmetry=b3g + MO Center= -2.5D-08, 9.3D-11, -9.2D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262715 28 N d -1 603 0.262715 57 N d -1 + 283 -0.234733 29 C d -1 297 -0.234733 30 C d -1 + 575 -0.234733 55 C d -1 589 -0.234733 56 C d -1 + 345 -0.185437 35 C d 1 359 0.185437 36 C d 1 + 429 -0.184680 42 C d -1 443 -0.184680 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.196465D+00 Symmetry=au + MO Center= 2.5D-08, -4.5D-10, -1.9D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285744 28 N d -1 603 -0.285744 57 N d -1 + 343 0.238725 35 C d -1 357 0.238725 36 C d -1 + 515 -0.238725 49 C d -1 529 -0.238725 50 C d -1 + 283 -0.219330 29 C d -1 297 -0.219330 30 C d -1 + 575 0.219330 55 C d -1 589 0.219330 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.197589D+00 Symmetry=b1u + MO Center= 1.4D-09, -6.6D-10, 1.7D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335778 31 C d 1 327 0.335778 32 C d 1 + 549 -0.335778 53 C d 1 563 -0.335778 54 C d 1 + 429 0.224407 42 C d -1 443 -0.224407 43 C d -1 + 373 -0.174697 37 N d 1 387 -0.174697 38 N d 1 + 489 0.174697 47 N d 1 503 0.174697 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.225670D+00 Symmetry=b1g + MO Center= -7.9D-11, 1.5D-09, 2.1D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.359646 20 N py 192 1.359646 21 N py + 233 -1.354441 24 C px 247 1.354441 25 C px + 617 -1.354441 60 C px 631 1.354441 61 C px + 674 -1.359646 64 N py 688 -1.359646 65 N py + 176 -0.984000 20 N s 190 0.984000 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.225686D+00 Symmetry=b2u + MO Center= 3.4D-11, 1.6D-09, 2.2D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.369433 24 C px 247 1.369433 25 C px + 617 1.369433 60 C px 631 -1.369433 61 C px + 178 1.351637 20 N py 192 1.351637 21 N py + 674 1.351637 64 N py 688 1.351637 65 N py + 176 -0.971088 20 N s 190 0.971088 21 N s - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 84 - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 864 - number of shells: 400 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - CAM-Becke88 Exchange Functional 1.000 - Lee-Yang-Parr Correlation Functional 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - H 0.35 45 14.0 434 - C 0.70 49 14.0 434 - N 0.65 49 14.0 434 - Grid pruning is: on - Number of quadrature shells: 4012 - 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. + Vector 698 Occ=0.000000D+00 E= 2.234806D+00 Symmetry=b3u + MO Center= 1.5D-07, -1.9D-09, 1.1D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.804166 14 C px 131 0.804166 15 C px + 733 0.804166 70 C px 747 0.804166 71 C px + 339 -0.689121 35 C px 353 -0.689121 36 C px + 511 -0.689121 49 C px 525 -0.689121 50 C px + 232 0.649182 24 C s 246 0.649182 25 C s - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters + Vector 699 Occ=0.000000D+00 E= 2.237822D+00 Symmetry=ag + MO Center= -1.5D-07, -3.7D-10, 9.1D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.165498 42 C s 438 2.165498 43 C s + 306 -0.997396 31 C s 320 -0.997396 32 C s + 542 -0.997396 53 C s 556 -0.997396 54 C s + 264 -0.958995 28 N s 598 -0.958995 57 N s + 307 -0.946246 31 C px 321 -0.946246 32 C px - - 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 + Vector 700 Occ=0.000000D+00 E= 2.265624D+00 Symmetry=b2g + MO Center= -6.3D-09, -6.1D-09, 1.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267292 14 C d -1 135 -0.267292 15 C d -1 + 737 -0.267292 70 C d -1 751 0.267292 71 C d -1 + 49 0.247999 7 C d 1 63 0.247999 8 C d 1 + 813 0.247999 77 C d 1 827 0.247999 78 C d 1 + 237 0.232682 24 C d -1 251 -0.232682 25 C d -1 + Vector 701 Occ=0.000000D+00 E= 2.267257D+00 Symmetry=au + MO Center= 7.5D-10, 6.1D-09, 3.7D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284446 35 C d -1 357 0.284446 36 C d -1 + 515 -0.284446 49 C d -1 529 -0.284446 50 C d -1 + 237 0.226380 24 C d -1 251 0.226380 25 C d -1 + 621 -0.226380 60 C d -1 635 -0.226380 61 C d -1 + 121 0.210830 14 C d -1 135 0.210830 15 C d -1 - Loading old vectors from job with title : + Vector 702 Occ=0.000000D+00 E= 2.269773D+00 Symmetry=b2u + MO Center= 2.0D-10, -2.5D-10, 3.5D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.598831 29 C s 292 -2.598831 30 C s + 570 2.598831 55 C s 584 -2.598831 56 C s + 306 -2.231384 31 C s 320 2.231384 32 C s + 542 -2.231384 53 C s 556 2.231384 54 C s + 340 -1.288942 35 C py 354 -1.288942 36 C py + Vector 703 Occ=0.000000D+00 E= 2.274405D+00 Symmetry=b1g + MO Center= 1.2D-12, 1.6D-09, -1.7D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.236477 29 C s 292 -2.236477 30 C s + 570 -2.236477 55 C s 584 2.236477 56 C s + 306 -1.878740 31 C s 320 1.878740 32 C s + 542 1.878740 53 C s 556 -1.878740 54 C s + 44 1.094460 7 C py 58 1.094460 8 C py + Vector 704 Occ=0.000000D+00 E= 2.274858D+00 Symmetry=b1u + MO Center= 5.7D-09, -2.5D-09, 4.9D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280559 7 C d 1 63 0.280559 8 C d 1 + 813 -0.280559 77 C d 1 827 -0.280559 78 C d 1 + 121 0.256103 14 C d -1 135 -0.256103 15 C d -1 + 737 0.256103 70 C d -1 751 -0.256103 71 C d -1 + 237 0.193412 24 C d -1 251 -0.193412 25 C d -1 - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 b1g 2 b2u 3 b3u 4 ag 5 b1g - 6 b2u 7 b3u 8 ag 9 ag 10 b3u - 11 ag 12 b3u 13 ag 14 b3u 15 b2u - 16 b1g 17 b3u 18 ag 19 b2u 20 b1g - 21 b2u 22 b1g 23 b3u 24 ag 25 b2u - 26 b1g 27 b3u 28 ag 29 b3u 30 ag - 31 b2u 32 b1g 33 ag 34 b3u 35 b2u - 36 b1g 37 b2u 38 b1g 39 ag 40 b3u - 41 b2u 42 ag 43 b1g 44 b2u 45 b3u - 46 ag 47 b1g 48 b2u 49 b3u 50 ag - 51 b2u 52 b1g 53 b3u 54 ag 55 b3u - 56 ag 57 b1g 58 b2u 59 ag 60 b3u - 61 ag 62 b3u 63 b2u 64 b1g 65 ag - 66 b3u 67 ag 68 b3u 69 b2u 70 b1g - 71 ag 72 b2u 73 b1g 74 b3u 75 ag - 76 b2u 77 b1g 78 b3u 79 ag 80 b2u - 81 b1g 82 b3u 83 b2u 84 ag 85 b3u - 86 ag 87 b3u 88 b1g 89 b2u 90 ag - 91 b1g 92 b3u 93 ag 94 b3u 95 b2u - 96 b1g 97 ag 98 ag 99 b3u 100 b2u - 101 b1g 102 b2u 103 b3u 104 b1g 105 ag - 106 b3u 107 b2u 108 b1g 109 ag 110 b2u - 111 ag 112 b1g 113 b2u 114 b3u 115 b1g - 116 ag 117 b3u 118 b3u 119 ag 120 b2u - 121 b1g 122 b3u 123 b1u 124 ag 125 b2g - 126 b2u 127 b3u 128 ag 129 b1u 130 b2g - 131 b3g 132 au 133 b3u 134 b1g 135 b2u - 136 b2u 137 b1g 138 b2u 139 ag 140 b3u - 141 b1u 142 ag 143 b1g 144 b3u 145 b2g - 146 b2u 147 b1u 148 b1g 149 ag 150 b3u - 151 b2u 152 ag 153 b3u 154 b2g 155 ag - 156 b1g 157 b3g 158 b2u 159 b3u 160 ag - 161 b1g 162 b2u 163 b1g 164 au 165 b1g - 166 b2u 167 b3g 168 b1g 169 au 170 b2u - 171 b1u 172 ag 173 b3u 174 b2g 175 b3g - 176 b1u 177 au 178 b3u 179 ag 180 b2g - 181 b1u 182 b3g 183 au 184 b3u 185 ag - 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u - 191 b2g 192 au 193 b3g 194 b1u 195 b2g - 196 au 197 b3g 198 b1u 199 b2g 200 au - 201 b3g 202 au 203 b1u - - Time after variat. SCF: 2178.2 - Time prior to 1st pass: 2178.2 + Vector 705 Occ=0.000000D+00 E= 2.278325D+00 Symmetry=b3g + MO Center= -6.8D-10, 2.6D-09, -1.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247556 14 C d -1 135 0.247556 15 C d -1 + 237 0.248370 24 C d -1 251 0.248370 25 C d -1 + 621 0.248370 60 C d -1 635 0.248370 61 C d -1 + 737 0.247556 70 C d -1 751 0.247556 71 C d -1 + 343 0.236971 35 C d -1 357 0.236971 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.283983D+00 Symmetry=b3u + MO Center= -5.2D-09, -4.1D-11, -9.7D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.703484 31 C s 320 1.703484 32 C s + 542 -1.703484 53 C s 556 -1.703484 54 C s + 339 0.892115 35 C px 353 0.892115 36 C px + 511 0.892115 49 C px 525 0.892115 50 C px + 278 -0.822416 29 C s 292 -0.822416 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.302348D+00 Symmetry=b3g + MO Center= -5.1D-09, -1.1D-10, 1.7D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389190 39 C d -1 413 0.389190 40 C d -1 + 459 0.389190 45 C d -1 473 0.389190 46 C d -1 + 343 0.294757 35 C d -1 357 0.294757 36 C d -1 + 515 0.294757 49 C d -1 529 0.294757 50 C d -1 + 269 0.153261 28 N d -1 603 0.153261 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.305250D+00 Symmetry=ag + MO Center= 1.2D-08, -1.1D-10, 3.8D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.778184 42 C s 438 1.778184 43 C s + 70 1.387965 9 C s 84 1.387965 10 C s + 778 1.387965 75 C s 792 1.387965 76 C s + 306 -1.137597 31 C s 320 -1.137597 32 C s + 542 -1.137597 53 C s 556 -1.137597 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.306653D+00 Symmetry=b3u + MO Center= -1.2D-09, 7.6D-10, 9.5D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.122426 9 C s 84 2.122426 10 C s + 778 -2.122426 75 C s 792 -2.122426 76 C s + 233 1.623091 24 C px 247 1.623091 25 C px + 617 1.623091 60 C px 631 1.623091 61 C px + 278 -1.581500 29 C s 292 -1.581500 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.312470D+00 Symmetry=au + MO Center= 2.3D-09, -4.9D-10, -5.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233926 20 N d 1 197 -0.233926 21 N d 1 + 679 0.233926 64 N d 1 693 -0.233926 65 N d 1 + 121 -0.205477 14 C d -1 135 -0.205477 15 C d -1 + 737 0.205477 70 C d -1 751 0.205477 71 C d -1 + 211 0.190104 22 C d 1 225 -0.190104 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.313430D+00 Symmetry=ag + MO Center= -4.7D-09, -5.1D-10, 2.2D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.505481 29 C s 292 2.505481 30 C s + 570 2.505481 55 C s 584 2.505481 56 C s + 70 -2.269165 9 C s 84 -2.269165 10 C s + 778 -2.269165 75 C s 792 -2.269165 76 C s + 306 -1.778356 31 C s 320 -1.778356 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.318154D+00 Symmetry=b2g + MO Center= 1.1D-07, 1.6D-09, -1.3D-10, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323403 42 C d 1 445 0.323403 43 C d 1 + 49 0.259320 7 C d 1 63 0.259320 8 C d 1 + 813 0.259320 77 C d 1 827 0.259320 78 C d 1 + 313 0.222654 31 C d 1 327 0.222654 32 C d 1 + 549 0.222654 53 C d 1 563 0.222654 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324938D+00 Symmetry=b3u + MO Center= -1.0D-09, -1.7D-10, 5.3D-11, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.375017 29 C s 292 2.375017 30 C s + 570 -2.375017 55 C s 584 -2.375017 56 C s + 70 -1.932176 9 C s 84 -1.932176 10 C s + 778 1.932176 75 C s 792 1.932176 76 C s + 117 -1.408639 14 C px 131 -1.408639 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.333216D+00 Symmetry=b3g + MO Center= 5.6D-09, -2.6D-10, -1.3D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259956 20 N d 1 197 -0.259956 21 N d 1 + 679 -0.259956 64 N d 1 693 0.259956 65 N d 1 + 399 -0.247195 39 C d -1 413 -0.247195 40 C d -1 + 459 -0.247195 45 C d -1 473 -0.247195 46 C d -1 + 151 0.240587 16 C d 1 165 -0.240587 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.336226D+00 Symmetry=b1u + MO Center= -7.0D-08, -1.9D-10, -1.2D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350170 7 C d 1 63 0.350170 8 C d 1 + 813 -0.350170 77 C d 1 827 -0.350170 78 C d 1 + 105 0.247113 11 N d 1 771 -0.247113 74 N d 1 + 237 -0.215965 24 C d -1 251 0.215965 25 C d -1 + 621 -0.215965 60 C d -1 635 0.215965 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.336532D+00 Symmetry=ag + MO Center= 8.8D-10, 2.5D-10, -1.2D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.463727 29 C s 292 1.463727 30 C s + 570 1.463727 55 C s 584 1.463727 56 C s + 308 1.178859 31 C py 322 -1.178859 32 C py + 544 1.178859 53 C py 558 -1.178859 54 C py + 264 -1.126462 28 N s 598 -1.126462 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.340104D+00 Symmetry=b2g + MO Center= 7.9D-09, 1.6D-09, -7.6D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.228874 16 C d 1 165 0.228874 17 C d 1 + 711 0.228874 68 C d 1 725 0.228874 69 C d 1 + 271 0.219440 28 N d 1 605 0.219440 57 N d 1 + 49 -0.200272 7 C d 1 63 -0.200272 8 C d 1 + 813 -0.200272 77 C d 1 827 -0.200272 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.342067D+00 Symmetry=b1u + MO Center= -9.9D-08, 1.2D-09, -7.5D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314548 22 C d 1 225 0.314548 23 C d 1 + 651 -0.314548 62 C d 1 665 -0.314548 63 C d 1 + 151 0.307269 16 C d 1 165 0.307269 17 C d 1 + 711 -0.307269 68 C d 1 725 -0.307269 69 C d 1 + 183 0.282757 20 N d 1 197 0.282757 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.343520D+00 Symmetry=b2g + MO Center= 8.0D-08, 4.1D-10, -1.9D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.264888 22 C d 1 225 0.264888 23 C d 1 + 651 0.264888 62 C d 1 665 0.264888 63 C d 1 + 105 0.226883 11 N d 1 771 0.226883 74 N d 1 + 151 0.218993 16 C d 1 165 0.218993 17 C d 1 + 711 0.218993 68 C d 1 725 0.218993 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.345033D+00 Symmetry=b2u + MO Center= -2.0D-10, 4.1D-13, 7.1D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.331998 29 C s 292 2.331998 30 C s + 570 -2.331998 55 C s 584 2.331998 56 C s + 70 2.307470 9 C s 84 -2.307470 10 C s + 778 2.307470 75 C s 792 -2.307470 76 C s + 117 1.320240 14 C px 131 -1.320240 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.345194D+00 Symmetry=b1g + MO Center= -1.3D-11, -1.6D-10, 1.4D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.645582 29 C s 292 -2.645582 30 C s + 570 -2.645582 55 C s 584 2.645582 56 C s + 70 -2.389815 9 C s 84 2.389815 10 C s + 778 2.389815 75 C s 792 -2.389815 76 C s + 233 -1.377861 24 C px 247 1.377861 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.356263D+00 Symmetry=b2u + MO Center= 5.8D-11, -2.9D-10, -4.4D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.341375 9 C s 84 -3.341375 10 C s + 778 3.341375 75 C s 792 -3.341375 76 C s + 44 2.248965 7 C py 58 2.248965 8 C py + 808 2.248965 77 C py 822 2.248965 78 C py + 72 1.338223 9 C py 86 1.338223 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357784D+00 Symmetry=b1g + MO Center= -2.3D-10, -3.7D-10, -4.0D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.360825 9 C s 84 -3.360825 10 C s + 778 -3.360825 75 C s 792 3.360825 76 C s + 44 2.224570 7 C py 58 2.224570 8 C py + 808 -2.224570 77 C py 822 -2.224570 78 C py + 339 1.394897 35 C px 353 -1.394897 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.358438D+00 Symmetry=au + MO Center= -2.2D-09, -3.2D-09, 8.1D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249380 16 C d 1 165 -0.249380 17 C d 1 + 711 0.249380 68 C d 1 725 -0.249380 69 C d 1 + 103 -0.215040 11 N d -1 769 0.215040 74 N d -1 + 211 0.189670 22 C d 1 225 -0.189670 23 C d 1 + 651 0.189670 62 C d 1 665 -0.189670 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.369964D+00 Symmetry=ag + MO Center= 9.7D-10, -3.7D-11, 1.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.680762 9 C s 84 1.680762 10 C s + 778 1.680762 75 C s 792 1.680762 76 C s + 278 1.665014 29 C s 292 1.665014 30 C s + 570 1.665014 55 C s 584 1.665014 56 C s + 71 1.172707 9 C px 85 1.172707 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.370205D+00 Symmetry=b3u + MO Center= -1.9D-09, -1.9D-09, 3.6D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.674402 9 C s 84 1.674402 10 C s + 278 1.674101 29 C s 292 1.674101 30 C s + 570 -1.674101 55 C s 584 -1.674101 56 C s + 778 -1.674402 75 C s 792 -1.674402 76 C s + 71 1.170703 9 C px 85 1.170703 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.377633D+00 Symmetry=b3g + MO Center= -4.2D-09, -8.3D-11, -5.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403740 3 C d -1 29 0.403740 4 C d -1 + 843 0.403740 81 C d -1 857 0.403740 82 C d -1 + 103 0.338255 11 N d -1 769 0.338255 74 N d -1 + 47 0.209787 7 C d -1 61 0.209787 8 C d -1 + 811 0.209787 77 C d -1 825 0.209787 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.381313D+00 Symmetry=au + MO Center= 4.4D-09, 3.2D-09, -3.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384371 3 C d -1 29 0.384371 4 C d -1 + 843 -0.384371 81 C d -1 857 -0.384371 82 C d -1 + 103 0.298169 11 N d -1 769 -0.298169 74 N d -1 + 211 0.228527 22 C d 1 225 -0.228527 23 C d 1 + 651 0.228527 62 C d 1 665 -0.228527 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.385060D+00 Symmetry=b3u + MO Center= 3.7D-10, 1.7D-10, 6.5D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.034416 9 C s 84 2.034416 10 C s + 778 -2.034416 75 C s 792 -2.034416 76 C s + 278 1.450981 29 C s 292 1.450981 30 C s + 570 -1.450981 55 C s 584 -1.450981 56 C s + 44 1.129013 7 C py 58 -1.129013 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.385211D+00 Symmetry=ag + MO Center= 4.8D-09, -2.1D-13, 1.4D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.026823 9 C s 84 2.026823 10 C s + 778 2.026823 75 C s 792 2.026823 76 C s + 278 1.431972 29 C s 292 1.431972 30 C s + 570 1.431972 55 C s 584 1.431972 56 C s + 144 -1.136951 16 C s 158 -1.136951 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.389794D+00 Symmetry=b2g + MO Center= -8.1D-10, 2.8D-10, -3.5D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418893 37 N d 1 387 0.418893 38 N d 1 + 489 0.418893 47 N d 1 503 0.418893 48 N d 1 + 401 0.302868 39 C d 1 415 0.302868 40 C d 1 + 461 0.302868 45 C d 1 475 0.302868 46 C d 1 + 431 0.238802 42 C d 1 445 0.238802 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394423D+00 Symmetry=b2u + MO Center= 1.5D-10, -1.9D-11, -3.1D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.756074 29 C s 292 -3.756074 30 C s + 570 3.756074 55 C s 584 -3.756074 56 C s + 307 2.273857 31 C px 321 -2.273857 32 C px + 543 -2.273857 53 C px 557 2.273857 54 C px + 424 1.961238 42 C s 438 -1.961238 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395622D+00 Symmetry=b3g + MO Center= -2.6D-10, -2.2D-09, 1.2D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224656 22 C d 1 225 -0.224656 23 C d 1 + 651 -0.224656 62 C d 1 665 0.224656 63 C d 1 + 311 -0.218894 31 C d -1 325 -0.218894 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.403169D+00 Symmetry=b1g + MO Center= -3.5D-11, 1.8D-10, 4.6D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.846953 29 C s 292 -2.846953 30 C s + 570 -2.846953 55 C s 584 2.846953 56 C s + 307 1.769056 31 C px 321 -1.769056 32 C px + 543 1.769056 53 C px 557 -1.769056 54 C px + 338 -1.367914 35 C s 352 1.367914 36 C s + + Vector 735 Occ=0.000000D+00 E= 2.404486D+00 Symmetry=b2u + MO Center= 4.5D-11, 3.5D-11, 5.8D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.293214 9 C s 84 -2.293214 10 C s + 778 2.293214 75 C s 792 -2.293214 76 C s + 44 1.293641 7 C py 58 1.293641 8 C py + 808 1.293641 77 C py 822 1.293641 78 C py + 117 1.251880 14 C px 131 -1.251880 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.407025D+00 Symmetry=b1g + MO Center= 7.4D-10, 1.9D-09, 6.9D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.214305 9 C s 84 -3.214305 10 C s + 778 -3.214305 75 C s 792 3.214305 76 C s + 278 2.546931 29 C s 292 -2.546931 30 C s + 570 -2.546931 55 C s 584 2.546931 56 C s + 10 -1.869643 3 C s 24 1.869643 4 C s + + Vector 737 Occ=0.000000D+00 E= 2.409154D+00 Symmetry=b1u + MO Center= -1.6D-08, 1.9D-09, 3.5D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307347 28 N d 1 605 -0.307347 57 N d 1 + 373 0.260367 37 N d 1 387 0.260367 38 N d 1 + 489 -0.260367 47 N d 1 503 -0.260367 48 N d 1 + 345 0.255360 35 C d 1 359 0.255360 36 C d 1 + 517 -0.255360 49 C d 1 531 -0.255360 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.428961D+00 Symmetry=b2u + MO Center= 2.0D-11, 1.3D-10, -1.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.685987 9 C s 84 -3.685987 10 C s + 778 3.685987 75 C s 792 -3.685987 76 C s + 424 -3.017160 42 C s 438 3.017160 43 C s + 10 -2.263925 3 C s 24 2.263925 4 C s + 838 -2.263925 81 C s 852 2.263925 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.437275D+00 Symmetry=ag + MO Center= 3.9D-07, -6.4D-09, 1.1D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.845298 29 C s 292 2.845298 30 C s + 570 2.845299 55 C s 584 2.845299 56 C s + 70 -2.231509 9 C s 84 -2.231509 10 C s + 778 -2.231510 75 C s 792 -2.231510 76 C s + 204 -1.860500 22 C s 218 -1.860500 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.438113D+00 Symmetry=b3u + MO Center= -4.0D-07, 4.9D-11, 3.3D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872738 29 C s 292 2.872738 30 C s + 570 -2.872738 55 C s 584 -2.872738 56 C s + 70 -2.191197 9 C s 84 -2.191197 10 C s + 778 2.191197 75 C s 792 2.191197 76 C s + 204 -1.845673 22 C s 218 -1.845673 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.442212D+00 Symmetry=b1g + MO Center= 3.7D-11, 1.1D-09, 1.1D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.342791 9 C s 84 -3.342791 10 C s + 778 -3.342791 75 C s 792 3.342791 76 C s + 306 -2.025710 31 C s 320 2.025710 32 C s + 542 2.025710 53 C s 556 -2.025710 54 C s + 10 -2.013293 3 C s 24 2.013293 4 C s + + Vector 742 Occ=0.000000D+00 E= 2.446248D+00 Symmetry=b2g + MO Center= 4.2D-09, 6.4D-10, 2.2D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426487 42 C d 1 445 0.426487 43 C d 1 + 401 0.264566 39 C d 1 415 0.264566 40 C d 1 + 461 0.264566 45 C d 1 475 0.264566 46 C d 1 + 271 -0.246832 28 N d 1 605 -0.246832 57 N d 1 + 311 -0.195253 31 C d -1 325 0.195253 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.448108D+00 Symmetry=b1u + MO Center= -1.8D-08, 5.4D-11, -1.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406666 39 C d 1 415 0.406666 40 C d 1 + 461 -0.406666 45 C d 1 475 -0.406666 46 C d 1 + 373 0.326754 37 N d 1 387 0.326754 38 N d 1 + 489 -0.326754 47 N d 1 503 -0.326754 48 N d 1 + 429 0.305118 42 C d -1 443 -0.305118 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.468362D+00 Symmetry=au + MO Center= 9.7D-10, 9.9D-10, -6.1D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346474 28 N d -1 603 -0.346474 57 N d -1 + 239 0.218273 24 C d 1 253 -0.218273 25 C d 1 + 623 0.218273 60 C d 1 637 -0.218273 61 C d 1 + 311 0.181865 31 C d -1 325 0.181865 32 C d -1 + 547 -0.181865 53 C d -1 561 -0.181865 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.474534D+00 Symmetry=b2u + MO Center= 5.1D-11, -1.9D-10, 2.1D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.449857 42 C s 438 -5.449857 43 C s + 396 3.478784 39 C py 410 3.478784 40 C py + 456 3.478784 45 C py 470 3.478784 46 C py + 306 -2.572837 31 C s 320 2.572837 32 C s + 542 -2.572837 53 C s 556 2.572837 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476797D+00 Symmetry=b3u + MO Center= 2.3D-09, -1.3D-11, 4.6D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.869891 31 C s 320 1.869891 32 C s + 542 -1.869891 53 C s 556 -1.869891 54 C s + 204 1.287503 22 C s 218 1.287503 23 C s + 644 -1.287503 62 C s 658 -1.287503 63 C s + 338 -1.215434 35 C s 352 -1.215434 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.477775D+00 Symmetry=b3g + MO Center= -4.9D-10, -7.2D-11, 2.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358447 3 C d -1 29 0.358447 4 C d -1 + 843 0.358447 81 C d -1 857 0.358447 82 C d -1 + 123 0.215156 14 C d 1 137 -0.215156 15 C d 1 + 739 -0.215156 70 C d 1 753 0.215156 71 C d 1 + 47 -0.212943 7 C d -1 61 -0.212943 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479798D+00 Symmetry=ag + MO Center= 3.5D-10, -3.1D-11, -3.1D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.598021 31 C s 320 1.598021 32 C s + 542 1.598021 53 C s 556 1.598021 54 C s + 424 1.391998 42 C s 438 1.391998 43 C s + 204 1.133324 22 C s 218 1.133324 23 C s + 366 -1.130081 37 N s 380 -1.130081 38 N s - Grid_pts file = /scratch/p2ta-vem.gridpts.000 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 162262 + Vector 749 Occ=0.000000D+00 E= 2.480212D+00 Symmetry=au + MO Center= -5.0D-11, -4.3D-10, -1.2D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328205 3 C d -1 29 0.328205 4 C d -1 + 843 -0.328205 81 C d -1 857 -0.328205 82 C d -1 + 47 -0.213436 7 C d -1 61 -0.213436 8 C d -1 + 811 0.213436 77 C d -1 825 0.213436 78 C d -1 + 17 -0.194676 3 C d 1 31 0.194676 4 C d 1 + Vector 750 Occ=0.000000D+00 E= 2.494048D+00 Symmetry=b1u + MO Center= -5.9D-08, 7.2D-10, -6.6D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298500 14 C d 1 137 0.298500 15 C d 1 + 739 -0.298500 70 C d 1 753 -0.298500 71 C d 1 + 105 0.288638 11 N d 1 771 -0.288638 74 N d 1 + 47 -0.251962 7 C d -1 61 0.251962 8 C d -1 + 811 -0.251962 77 C d -1 825 0.251962 78 C d -1 - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13033714 - Stack Space remaining (MW): 157.27 157274388 + Vector 751 Occ=0.000000D+00 E= 2.495958D+00 Symmetry=b2g + MO Center= 5.7D-08, 3.3D-10, 6.7D-14, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303586 14 C d 1 137 0.303586 15 C d 1 + 739 0.303586 70 C d 1 753 0.303586 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257871 7 C d -1 61 0.257871 8 C d -1 + 811 0.257871 77 C d -1 825 -0.257871 78 C d -1 - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -2419.3249594885 -9.00D+03 3.41D-11 2260.0 - d= 0,ls=0.0 2 -2419.3249594885 0.00D+00 1.90D-11 2341.6 + Vector 752 Occ=0.000000D+00 E= 2.498157D+00 Symmetry=b2u + MO Center= 6.0D-11, 7.4D-09, -8.7D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.161678 9 C s 84 -4.161678 10 C s + 278 -4.180111 29 C s 292 4.180111 30 C s + 570 -4.180111 55 C s 584 4.180111 56 C s + 778 4.161678 75 C s 792 -4.161678 76 C s + 424 2.861766 42 C s 438 -2.861766 43 C s + Vector 753 Occ=0.000000D+00 E= 2.501763D+00 Symmetry=b3g + MO Center= -5.9D-11, -1.1D-10, -1.2D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362628 28 N d -1 603 0.362628 57 N d -1 + 239 0.242684 24 C d 1 253 -0.242684 25 C d 1 + 623 -0.242684 60 C d 1 637 0.242684 61 C d 1 + 313 0.222883 31 C d 1 327 -0.222883 32 C d 1 + 549 -0.222883 53 C d 1 563 0.222883 54 C d 1 - Total DFT energy = -2419.324959488549 - One electron energy = -16395.991820024403 - Coulomb energy = 7726.648972786622 - Exchange-Corr. energy = -336.435279959433 - Nuclear repulsion energy = 6581.279899957257 + Vector 754 Occ=0.000000D+00 E= 2.503380D+00 Symmetry=b1g + MO Center= 2.2D-11, -1.7D-10, 3.5D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.022300 29 C s 292 4.022300 30 C s + 570 4.022300 55 C s 584 -4.022300 56 C s + 70 3.969507 9 C s 84 -3.969507 10 C s + 778 -3.969507 75 C s 792 3.969507 76 C s + 204 2.833714 22 C s 218 -2.833714 23 C s - Numeric. integr. density = 386.000131743142 + Vector 755 Occ=0.000000D+00 E= 2.527809D+00 Symmetry=ag + MO Center= 1.6D-10, -5.8D-11, -1.2D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.940507 16 C s 158 -0.940507 17 C s + 704 -0.940507 68 C s 718 -0.940507 69 C s + 10 0.884135 3 C s 24 0.884135 4 C s + 838 0.884135 81 C s 852 0.884135 82 C s + 44 -0.878496 7 C py 58 0.878496 8 C py - Total iterative time = 163.5s + Vector 756 Occ=0.000000D+00 E= 2.529030D+00 Symmetry=b3u + MO Center= 4.9D-09, 6.3D-11, -1.4D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.042815 16 C s 158 -1.042815 17 C s + 704 1.042815 68 C s 718 1.042815 69 C s + 10 0.971160 3 C s 24 0.971160 4 C s + 838 -0.971160 81 C s 852 -0.971160 82 C s + 44 -0.905845 7 C py 58 0.905845 8 C py + Vector 757 Occ=0.000000D+00 E= 2.542570D+00 Symmetry=b1u + MO Center= 1.2D-08, -2.7D-10, 1.7D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284399 24 C d 1 253 0.284399 25 C d 1 + 623 -0.284399 60 C d 1 637 -0.284399 61 C d 1 + 345 -0.274176 35 C d 1 359 -0.274176 36 C d 1 + 517 0.274176 49 C d 1 531 0.274176 50 C d 1 + 371 -0.173482 37 N d -1 385 0.173482 38 N d -1 - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 45.0 45.0 - au 6.0 6.0 - b1g 36.0 36.0 - b1u 9.0 9.0 - b2g 9.0 9.0 - b2u 38.0 38.0 - b3g 7.0 7.0 - b3u 43.0 43.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 58 Occ=2.000000D+00 E=-1.007756D+01 Symmetry=b2u - MO Center= 5.3D-15, -6.6D-17, 1.5D-50, r^2= 1.4D+02 + Vector 758 Occ=0.000000D+00 E= 2.546783D+00 Symmetry=ag + MO Center= 8.5D-09, -1.8D-09, -1.8D-11, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.497440 3 C s 19 -0.497440 4 C s - 833 0.497440 81 C s 847 -0.497440 82 C s - - Vector 59 Occ=2.000000D+00 E=-1.110467D+00 Symmetry=ag - MO Center= -8.6D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01 + 278 1.727748 29 C s 292 1.727748 30 C s + 570 1.727748 55 C s 584 1.727748 56 C s + 424 -1.479455 42 C s 438 -1.479455 43 C s + 308 1.419633 31 C py 322 -1.419633 32 C py + 544 1.419633 53 C py 558 -1.419633 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.551144D+00 Symmetry=b2g + MO Center= -1.2D-08, -1.1D-10, 2.2D-12, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.134276 37 N s 380 0.134276 38 N s - 482 0.134276 47 N s 496 0.134276 48 N s - 362 0.128707 37 N s 376 0.128707 38 N s - 478 0.128707 47 N s 492 0.128707 48 N s - - Vector 60 Occ=2.000000D+00 E=-1.106815D+00 Symmetry=b3u - MO Center= 1.1D-16, -1.7D-17, 2.3D-45, r^2= 1.8D+01 + 345 -0.284092 35 C d 1 359 -0.284092 36 C d 1 + 517 -0.284092 49 C d 1 531 -0.284092 50 C d 1 + 239 0.270672 24 C d 1 253 0.270672 25 C d 1 + 623 0.270672 60 C d 1 637 0.270672 61 C d 1 + 371 -0.196637 37 N d -1 385 0.196637 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.563615D+00 Symmetry=b1g + MO Center= -1.8D-10, -7.4D-10, 2.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.462593 3 C s 24 -1.462593 4 C s + 838 -1.462593 81 C s 852 1.462593 82 C s + 395 -1.393065 39 C px 409 1.393065 40 C px + 455 -1.393065 45 C px 469 1.393065 46 C px + 43 1.282382 7 C px 57 -1.282382 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.567435D+00 Symmetry=b2u + MO Center= -4.3D-11, 2.1D-09, 6.4D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.285909 35 C px 353 -2.285909 36 C px + 511 -2.285909 49 C px 525 2.285909 50 C px + 424 -2.151259 42 C s 438 2.151259 43 C s + 307 1.861786 31 C px 321 -1.861786 32 C px + 543 -1.861786 53 C px 557 1.861786 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.567492D+00 Symmetry=au + MO Center= -6.6D-09, -3.9D-09, 1.0D-12, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.137589 37 N s 380 0.137589 38 N s - 482 -0.137589 47 N s 496 -0.137589 48 N s - - Vector 61 Occ=2.000000D+00 E=-1.097971D+00 Symmetry=ag - MO Center= -3.1D-15, 8.7D-19, -6.0D-47, r^2= 6.4D+01 + 49 0.221956 7 C d 1 63 -0.221956 8 C d 1 + 813 0.221956 77 C d 1 827 -0.221956 78 C d 1 + 237 -0.198479 24 C d -1 251 -0.198479 25 C d -1 + 621 0.198479 60 C d -1 635 0.198479 61 C d -1 + 121 0.195594 14 C d -1 135 0.195594 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.571218D+00 Symmetry=b3u + MO Center= -9.0D-09, -8.3D-12, -3.5D-12, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.180511 20 N s 190 0.180511 21 N s - 672 0.180511 64 N s 686 0.180511 65 N s - 172 0.155725 20 N s 186 0.155725 21 N s - 668 0.155725 64 N s 682 0.155725 65 N s - - Vector 62 Occ=2.000000D+00 E=-1.097459D+00 Symmetry=b3u - MO Center= 8.9D-16, 1.2D-16, -3.9D-46, r^2= 6.1D+01 + 278 -1.975388 29 C s 292 -1.975388 30 C s + 570 1.975388 55 C s 584 1.975388 56 C s + 264 1.894180 28 N s 598 -1.894180 57 N s + 308 -1.765499 31 C py 322 1.765499 32 C py + 544 1.765499 53 C py 558 -1.765499 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577918D+00 Symmetry=b3g + MO Center= 5.9D-09, -5.2D-10, 9.6D-13, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.175593 20 N s 190 0.175593 21 N s - 672 -0.175593 64 N s 686 -0.175593 65 N s - 172 0.151256 20 N s 186 0.151256 21 N s - 668 -0.151256 64 N s 682 -0.151256 65 N s - - Vector 63 Occ=2.000000D+00 E=-1.096701D+00 Symmetry=b2u - MO Center= -2.7D-15, 5.7D-17, 1.8D-45, r^2= 6.7D+01 + 49 0.254531 7 C d 1 63 -0.254531 8 C d 1 + 813 -0.254531 77 C d 1 827 0.254531 78 C d 1 + 17 0.199843 3 C d 1 31 -0.199843 4 C d 1 + 845 -0.199843 81 C d 1 859 0.199843 82 C d 1 + 103 -0.190308 11 N d -1 769 -0.190308 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.582649D+00 Symmetry=b1g + MO Center= -1.1D-11, -9.5D-12, 4.2D-13, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188933 20 N s 190 -0.188933 21 N s - 672 0.188933 64 N s 686 -0.188933 65 N s - 172 0.161719 20 N s 186 -0.161719 21 N s - 668 0.161719 64 N s 682 -0.161719 65 N s - - Vector 64 Occ=2.000000D+00 E=-1.096701D+00 Symmetry=b1g - MO Center= 1.3D-15, -9.1D-17, -6.9D-49, r^2= 6.7D+01 + 366 2.787628 37 N s 380 -2.787628 38 N s + 482 -2.787628 47 N s 496 2.787628 48 N s + 396 2.383595 39 C py 410 2.383595 40 C py + 456 -2.383595 45 C py 470 -2.383595 46 C py + 395 2.344065 39 C px 409 -2.344065 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594686D+00 Symmetry=b2u + MO Center= 1.6D-11, 1.5D-10, -8.8D-13, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.188949 20 N s 190 -0.188949 21 N s - 672 -0.188949 64 N s 686 0.188949 65 N s - 172 0.161718 20 N s 186 -0.161718 21 N s - 668 -0.161718 64 N s 682 0.161718 65 N s - - Vector 65 Occ=2.000000D+00 E=-1.058666D+00 Symmetry=ag - MO Center= -1.4D-15, 1.0D-17, -1.1D-28, r^2= 2.6D+01 + 424 2.181278 42 C s 438 -2.181278 43 C s + 339 -1.823895 35 C px 353 1.823895 36 C px + 395 -1.820613 39 C px 409 1.820613 40 C px + 455 1.820613 45 C px 469 -1.820613 46 C px + 511 1.823895 49 C px 525 -1.823895 50 C px + + Vector 767 Occ=0.000000D+00 E= 2.608991D+00 Symmetry=b1g + MO Center= -2.7D-11, -2.3D-10, -7.7D-13, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.201652 28 N s 598 0.201652 57 N s - 260 0.185440 28 N s 594 0.185440 57 N s - - Vector 66 Occ=2.000000D+00 E=-1.054665D+00 Symmetry=b3u - MO Center= -1.7D-15, 1.2D-17, 4.7D-44, r^2= 3.4D+01 + 339 2.860769 35 C px 353 -2.860769 36 C px + 511 2.860769 49 C px 525 -2.860769 50 C px + 366 -2.515932 37 N s 380 2.515932 38 N s + 482 2.515932 47 N s 496 -2.515932 48 N s + 307 2.318613 31 C px 321 -2.318613 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612722D+00 Symmetry=b2u + MO Center= -1.8D-11, 6.9D-11, 7.2D-14, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.189638 28 N s 598 -0.189638 57 N s - 260 0.176996 28 N s 594 -0.176996 57 N s - - Vector 67 Occ=2.000000D+00 E=-1.050466D+00 Symmetry=ag - MO Center= -8.9D-16, -6.7D-17, 1.2D-22, r^2= 1.1D+02 + 394 3.718641 39 C s 408 -3.718641 40 C s + 454 3.718641 45 C s 468 -3.718641 46 C s + 424 -3.547744 42 C s 438 3.547744 43 C s + 366 3.403913 37 N s 380 -3.403913 38 N s + 482 3.403913 47 N s 496 -3.403913 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613821D+00 Symmetry=b1u + MO Center= -1.5D-07, 9.4D-11, 1.0D-13, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.199562 11 N s 764 0.199562 74 N s - 94 0.192750 11 N s 760 0.192750 74 N s - - Vector 68 Occ=2.000000D+00 E=-1.050279D+00 Symmetry=b3u - MO Center= 8.9D-16, 1.6D-17, 1.4D-37, r^2= 9.7D+01 + 121 0.284953 14 C d -1 135 -0.284953 15 C d -1 + 737 0.284953 70 C d -1 751 -0.284953 71 C d -1 + 237 -0.279024 24 C d -1 251 0.279024 25 C d -1 + 621 -0.279024 60 C d -1 635 0.279024 61 C d -1 + 183 -0.232790 20 N d 1 197 -0.232790 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613870D+00 Symmetry=b2g + MO Center= 1.5D-07, 8.0D-11, 4.9D-14, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.189142 11 N s 764 -0.189142 74 N s - 94 0.182430 11 N s 760 -0.182430 74 N s - - Vector 69 Occ=2.000000D+00 E=-1.033456D+00 Symmetry=b2u - MO Center= -9.1D-09, 3.6D-12, 2.6D-14, r^2= 8.2D+00 + 121 0.285227 14 C d -1 135 -0.285227 15 C d -1 + 737 -0.285227 70 C d -1 751 0.285227 71 C d -1 + 237 -0.278447 24 C d -1 251 0.278447 25 C d -1 + 621 0.278447 60 C d -1 635 -0.278447 61 C d -1 + 183 -0.233564 20 N d 1 197 -0.233564 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.624424D+00 Symmetry=au + MO Center= -1.5D-09, -7.3D-11, -1.0D-13, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.202372 37 N s 380 -0.202372 38 N s - 482 0.202372 47 N s 496 -0.202372 48 N s - 362 0.184054 37 N s 376 -0.184054 38 N s - 478 0.184054 47 N s 492 -0.184054 48 N s - - Vector 70 Occ=2.000000D+00 E=-1.029801D+00 Symmetry=b1g - MO Center= 9.1D-09, 4.2D-17, 3.1D-23, r^2= 8.5D+00 + 49 0.244358 7 C d 1 63 -0.244358 8 C d 1 + 813 0.244358 77 C d 1 827 -0.244358 78 C d 1 + 345 -0.231238 35 C d 1 359 0.231238 36 C d 1 + 517 -0.231238 49 C d 1 531 0.231238 50 C d 1 + 399 -0.216918 39 C d -1 413 -0.216918 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.642544D+00 Symmetry=ag + MO Center= 1.3D-10, 2.8D-12, 1.3D-12, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 366 0.215460 37 N s 380 -0.215460 38 N s - 482 -0.215460 47 N s 496 0.215460 48 N s - 362 0.187588 37 N s 376 -0.187588 38 N s - 478 -0.187588 47 N s 492 0.187588 48 N s - - Vector 71 Occ=2.000000D+00 E=-9.637381D-01 Symmetry=ag - MO Center= -1.2D-09, 1.1D-11, 4.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 420 0.160043 42 C s 434 0.160043 43 C s - - Vector 72 Occ=2.000000D+00 E=-9.339815D-01 Symmetry=b2u - MO Center= -6.5D-09, 6.6D-10, 3.6D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.103252 29 C s 288 -0.103252 30 C s - 566 0.103252 55 C s 580 -0.103252 56 C s - - Vector 73 Occ=2.000000D+00 E=-9.333379D-01 Symmetry=b1g - MO Center= 6.7D-09, 1.1D-16, -1.8D-23, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.102002 29 C s 288 -0.102002 30 C s - 566 -0.102002 55 C s 580 0.102002 56 C s - 66 -0.092415 9 C s 80 0.092415 10 C s - 774 0.092415 75 C s 788 -0.092415 76 C s - - Vector 74 Occ=2.000000D+00 E=-9.102832D-01 Symmetry=b3u - MO Center= 1.4D-11, 1.4D-16, -2.7D-25, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107215 24 C s 242 -0.107215 25 C s - 612 0.107215 60 C s 626 0.107215 61 C s - 112 0.106642 14 C s 126 0.106642 15 C s - 728 -0.106642 70 C s 742 -0.106642 71 C s - - Vector 75 Occ=2.000000D+00 E=-9.101207D-01 Symmetry=ag - MO Center= -8.9D-16, -6.3D-10, 2.2D-24, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 -0.107924 24 C s 242 -0.107924 25 C s - 612 -0.107924 60 C s 626 -0.107924 61 C s - 112 0.105733 14 C s 126 0.105733 15 C s - 728 0.105733 70 C s 742 0.105733 71 C s - - Vector 76 Occ=2.000000D+00 E=-9.048360D-01 Symmetry=b2u - MO Center= 1.3D-15, 5.7D-12, 1.3D-25, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.099517 9 C s 80 -0.099517 10 C s - 774 0.099517 75 C s 788 -0.099517 76 C s - 302 0.089912 31 C s 316 -0.089912 32 C s - 538 0.089912 53 C s 552 -0.089912 54 C s - - Vector 77 Occ=2.000000D+00 E=-9.029730D-01 Symmetry=b1g - MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.088946 9 C s 80 -0.088946 10 C s - 774 -0.088946 75 C s 788 0.088946 76 C s - 302 0.085870 31 C s 316 -0.085870 32 C s - 538 -0.085870 53 C s 552 0.085870 54 C s - 38 0.084251 7 C s 52 -0.084251 8 C s - - Vector 78 Occ=2.000000D+00 E=-9.023173D-01 Symmetry=b3u - MO Center= 1.1D-10, 5.9D-09, -1.9D-22, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.130583 20 N s 190 0.130583 21 N s - 672 -0.130583 64 N s 686 -0.130583 65 N s - 140 -0.117885 16 C s 154 -0.117885 17 C s - 200 -0.117680 22 C s 214 -0.117680 23 C s - 640 0.117680 62 C s 654 0.117680 63 C s - - Vector 79 Occ=2.000000D+00 E=-9.018667D-01 Symmetry=ag - MO Center= 0.0D+00, -2.6D-12, 2.3D-24, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 176 0.133323 20 N s 190 0.133323 21 N s - 672 0.133323 64 N s 686 0.133323 65 N s - 140 -0.120769 16 C s 154 -0.120769 17 C s - 700 -0.120769 68 C s 714 -0.120769 69 C s - - Vector 80 Occ=2.000000D+00 E=-8.995922D-01 Symmetry=b2u - MO Center= 4.4D-10, -7.1D-12, -1.0D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 70 2.590689 9 C s 84 2.590689 10 C s + 778 2.590689 75 C s 792 2.590689 76 C s + 98 -2.259240 11 N s 764 -2.259240 74 N s + 176 -1.523546 20 N s 190 -1.523546 21 N s + 672 -1.523546 64 N s 686 -1.523546 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.643632D+00 Symmetry=b3g + MO Center= 2.0D-09, 2.3D-10, -3.5D-15, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265760 7 C d 1 63 -0.265760 8 C d 1 + 813 -0.265760 77 C d 1 827 0.265760 78 C d 1 + 103 -0.236644 11 N d -1 769 -0.236644 74 N d -1 + 121 -0.196971 14 C d -1 135 -0.196971 15 C d -1 + 737 -0.196971 70 C d -1 751 -0.196971 71 C d -1 + + Vector 774 Occ=0.000000D+00 E= 2.643804D+00 Symmetry=b3u + MO Center= 3.6D-10, 1.0D-10, 2.8D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.403458 9 C s 84 2.403458 10 C s + 778 -2.403458 75 C s 792 -2.403458 76 C s + 98 -2.044509 11 N s 764 2.044509 74 N s + 176 -1.556594 20 N s 190 -1.556594 21 N s + 672 1.556594 64 N s 686 1.556594 65 N s + + Vector 775 Occ=0.000000D+00 E= 2.647531D+00 Symmetry=au + MO Center= 7.1D-10, 3.3D-10, 8.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395048 42 C d 1 445 -0.395048 43 C d 1 + 401 0.328507 39 C d 1 415 -0.328507 40 C d 1 + 461 0.328507 45 C d 1 475 -0.328507 46 C d 1 + 373 0.220910 37 N d 1 387 -0.220910 38 N d 1 + 489 0.220910 47 N d 1 503 -0.220910 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.663288D+00 Symmetry=au + MO Center= 2.7D-09, -1.5D-09, 1.7D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247677 20 N d 1 197 -0.247677 21 N d 1 + 679 0.247677 64 N d 1 693 -0.247677 65 N d 1 + 121 -0.201946 14 C d -1 135 -0.201946 15 C d -1 + 737 0.201946 70 C d -1 751 0.201946 71 C d -1 + 237 0.195231 24 C d -1 251 0.195231 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674677D+00 Symmetry=b1g + MO Center= -1.1D-11, 5.2D-11, -3.4D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.455398 3 C s 24 -2.455398 4 C s + 838 -2.455398 81 C s 852 2.455398 82 C s + 70 -2.225320 9 C s 84 2.225320 10 C s + 778 2.225320 75 C s 792 -2.225320 76 C s + 176 1.906800 20 N s 190 -1.906800 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674892D+00 Symmetry=b2u + MO Center= 5.6D-12, -4.2D-10, -3.1D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508405 3 C s 24 -2.508405 4 C s + 838 2.508405 81 C s 852 -2.508405 82 C s + 70 -2.308076 9 C s 84 2.308076 10 C s + 778 -2.308076 75 C s 792 2.308076 76 C s + 424 -1.811608 42 C s 438 1.811608 43 C s + + Vector 779 Occ=0.000000D+00 E= 2.683377D+00 Symmetry=b3u + MO Center= 2.1D-10, 2.4D-12, 3.3D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.141221 20 N s 190 -0.141221 21 N s - 672 0.141221 64 N s 686 -0.141221 65 N s - - Vector 81 Occ=2.000000D+00 E=-8.989744D-01 Symmetry=b1g - MO Center= -3.2D-10, -1.4D-16, -1.2D-22, r^2= 7.3D+01 + 204 -2.359296 22 C s 218 -2.359296 23 C s + 644 2.359296 62 C s 658 2.359296 63 C s + 144 2.203481 16 C s 158 2.203481 17 C s + 704 -2.203481 68 C s 718 -2.203481 69 C s + 264 -2.095468 28 N s 598 2.095468 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685676D+00 Symmetry=b3g + MO Center= -2.3D-09, -9.2D-10, 8.7D-12, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 176 0.139521 20 N s 190 -0.139521 21 N s - 672 -0.139521 64 N s 686 0.139521 65 N s - - Vector 82 Occ=2.000000D+00 E=-8.826774D-01 Symmetry=b3u - MO Center= 1.0D-09, -5.9D-11, -1.3D-23, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 390 0.143983 39 C s 404 0.143983 40 C s - 450 -0.143983 45 C s 464 -0.143983 46 C s - 264 0.136295 28 N s 598 -0.136295 57 N s - 334 -0.134410 35 C s 348 -0.134410 36 C s - 506 0.134410 49 C s 520 0.134410 50 C s - - Vector 83 Occ=2.000000D+00 E=-8.717725D-01 Symmetry=b2u - MO Center= 1.2D-10, -3.2D-12, -2.3D-24, r^2= 1.8D+01 + 239 0.266813 24 C d 1 253 -0.266813 25 C d 1 + 623 -0.266813 60 C d 1 637 0.266813 61 C d 1 + 401 -0.237834 39 C d 1 415 0.237834 40 C d 1 + 461 0.237834 45 C d 1 475 -0.237834 46 C d 1 + 283 -0.204040 29 C d -1 297 -0.204040 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.687010D+00 Symmetry=ag + MO Center= 3.3D-11, 2.0D-11, -1.9D-13, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 420 0.204172 42 C s 434 -0.204172 43 C s - 424 0.171589 42 C s 438 -0.171589 43 C s - - Vector 84 Occ=2.000000D+00 E=-8.649648D-01 Symmetry=ag - MO Center= 6.2D-15, -2.4D-11, -2.1D-23, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178381 3 C s 20 0.178381 4 C s - 834 0.178381 81 C s 848 0.178381 82 C s - 98 -0.176300 11 N s 764 -0.176300 74 N s - 94 -0.158103 11 N s 760 -0.158103 74 N s - - Vector 85 Occ=2.000000D+00 E=-8.649427D-01 Symmetry=b3u - MO Center= -2.6D-13, -1.8D-11, 1.5D-24, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.178274 3 C s 20 0.178274 4 C s - 834 -0.178274 81 C s 848 -0.178274 82 C s - 98 -0.176607 11 N s 764 0.176607 74 N s - 94 -0.158329 11 N s 760 0.158329 74 N s - - Vector 86 Occ=2.000000D+00 E=-8.552619D-01 Symmetry=ag - MO Center= 8.9D-16, -4.2D-13, -6.9D-25, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.121429 9 C s 80 0.121429 10 C s - 774 0.121429 75 C s 788 0.121429 76 C s - 274 0.120720 29 C s 288 0.120720 30 C s - 566 0.120720 55 C s 580 0.120720 56 C s - - Vector 87 Occ=2.000000D+00 E=-8.549890D-01 Symmetry=b3u - MO Center= 8.0D-13, -3.3D-10, 6.4D-24, r^2= 7.1D+01 + 264 2.517026 28 N s 598 2.517026 57 N s + 204 2.372340 22 C s 218 2.372340 23 C s + 644 2.372340 62 C s 658 2.372340 63 C s + 144 -2.211039 16 C s 158 -2.211039 17 C s + 704 -2.211039 68 C s 718 -2.211039 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.687881D+00 Symmetry=b2u + MO Center= 1.1D-10, -6.7D-10, -8.6D-12, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.122781 9 C s 80 0.122781 10 C s - 774 -0.122781 75 C s 788 -0.122781 76 C s - 274 0.120059 29 C s 288 0.120059 30 C s - 566 -0.120059 55 C s 580 -0.120059 56 C s - - Vector 88 Occ=2.000000D+00 E=-8.349751D-01 Symmetry=b1g - MO Center= 7.2D-14, 9.0D-17, -1.5D-24, r^2= 6.7D+01 + 424 4.349199 42 C s 438 -4.349199 43 C s + 340 -3.479486 35 C py 354 -3.479486 36 C py + 366 -3.470905 37 N s 380 3.470905 38 N s + 482 -3.470905 47 N s 496 3.470905 48 N s + 512 -3.479486 49 C py 526 -3.479486 50 C py + + Vector 783 Occ=0.000000D+00 E= 2.688044D+00 Symmetry=b1g + MO Center= 1.8D-12, 5.5D-11, -9.2D-13, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.094883 24 C s 242 -0.094883 25 C s - 612 -0.094883 60 C s 626 0.094883 61 C s - 38 0.093205 7 C s 52 -0.093205 8 C s - 802 -0.093205 77 C s 816 0.093205 78 C s - 302 -0.090291 31 C s 316 0.090291 32 C s - - Vector 89 Occ=2.000000D+00 E=-8.283816D-01 Symmetry=b2u - MO Center= 2.2D-10, -3.9D-12, -3.0D-23, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 302 -0.095513 31 C s 316 0.095513 32 C s - 538 -0.095513 53 C s 552 0.095513 54 C s - 38 0.093484 7 C s 52 -0.093484 8 C s - 802 0.093484 77 C s 816 -0.093484 78 C s - 112 -0.088096 14 C s 126 0.088096 15 C s - - Vector 90 Occ=2.000000D+00 E=-8.275903D-01 Symmetry=ag - MO Center= 1.4D-15, -8.6D-12, 6.5D-24, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.166016 28 N s 598 0.166016 57 N s - - Vector 91 Occ=2.000000D+00 E=-7.798713D-01 Symmetry=b1g - MO Center= -1.2D-11, 6.9D-18, 3.9D-25, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 363 0.121920 37 N px 377 -0.121920 38 N px - 479 0.121920 47 N px 493 -0.121920 48 N px - - Vector 92 Occ=2.000000D+00 E=-7.763220D-01 Symmetry=b3u - MO Center= 5.0D-12, -2.6D-12, 2.4D-24, r^2= 2.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 278 3.295600 29 C s 292 -3.295600 30 C s + 570 -3.295600 55 C s 584 3.295600 56 C s + 340 -2.541207 35 C py 354 -2.541207 36 C py + 512 2.541207 49 C py 526 2.541207 50 C py + 144 2.282498 16 C s 158 -2.282498 17 C s + + Vector 784 Occ=0.000000D+00 E= 2.702959D+00 Symmetry=b3g + MO Center= 9.9D-10, -9.2D-11, 1.6D-13, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 0.144071 28 N s 598 -0.144071 57 N s - - Vector 93 Occ=2.000000D+00 E=-7.733530D-01 Symmetry=ag - MO Center= -4.4D-16, -1.0D-12, -4.4D-24, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318171 35 C d 1 359 -0.318171 36 C d 1 + 517 -0.318171 49 C d 1 531 0.318171 50 C d 1 + 269 0.316126 28 N d -1 603 0.316126 57 N d -1 + 313 0.294630 31 C d 1 327 -0.294630 32 C d 1 + 549 -0.294630 53 C d 1 563 0.294630 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.716666D+00 Symmetry=au + MO Center= -9.7D-09, -1.5D-09, 2.1D-13, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.080103 9 C s 80 -0.080103 10 C s - 774 -0.080103 75 C s 788 -0.080103 76 C s - 304 -0.079397 31 C py 318 0.079397 32 C py - 540 -0.079397 53 C py 554 0.079397 54 C py - 228 -0.078740 24 C s 242 -0.078740 25 C s - - Vector 94 Occ=2.000000D+00 E=-7.730048D-01 Symmetry=b3u - MO Center= -1.2D-12, -4.2D-13, -9.3D-24, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 103 0.254599 11 N d -1 769 -0.254599 74 N d -1 + 269 -0.227321 28 N d -1 603 0.227321 57 N d -1 + 431 0.218056 42 C d 1 445 -0.218056 43 C d 1 + 47 0.206879 7 C d -1 61 0.206879 8 C d -1 + 811 -0.206879 77 C d -1 825 -0.206879 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.732531D+00 Symmetry=b2u + MO Center= -1.4D-11, 1.7D-10, -6.5D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.086572 35 C py 350 -0.086572 36 C py - 508 -0.086572 49 C py 522 0.086572 50 C py - - Vector 95 Occ=2.000000D+00 E=-7.624288D-01 Symmetry=b2u - MO Center= -4.2D-13, -1.4D-12, -9.4D-26, r^2= 7.2D+01 + 278 3.136136 29 C s 292 -3.136136 30 C s + 570 3.136136 55 C s 584 -3.136136 56 C s + 394 2.097108 39 C s 408 -2.097108 40 C s + 454 2.097108 45 C s 468 -2.097108 46 C s + 233 -2.021163 24 C px 247 2.021163 25 C px + + Vector 787 Occ=0.000000D+00 E= 2.732913D+00 Symmetry=b3g + MO Center= -4.5D-09, -3.5D-09, -5.1D-14, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 302 0.080831 31 C s 316 -0.080831 32 C s - 538 0.080831 53 C s 552 -0.080831 54 C s - 38 0.080145 7 C s 52 -0.080145 8 C s - 802 0.080145 77 C s 816 -0.080145 78 C s - 229 -0.075244 24 C px 243 0.075244 25 C px - - Vector 96 Occ=2.000000D+00 E=-7.465916D-01 Symmetry=b1g - MO Center= -6.7D-12, 1.7D-17, 1.6D-25, r^2= 5.2D+01 + 103 0.307666 11 N d -1 769 0.307666 74 N d -1 + 123 0.293138 14 C d 1 137 -0.293138 15 C d 1 + 739 -0.293138 70 C d 1 753 0.293138 71 C d 1 + 47 0.256892 7 C d -1 61 0.256892 8 C d -1 + 811 0.256892 77 C d -1 825 0.256892 78 C d -1 + + Vector 788 Occ=0.000000D+00 E= 2.738833D+00 Symmetry=au + MO Center= 1.2D-08, 3.9D-11, -2.3D-13, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.103849 28 N py 596 -0.103849 57 N py - 363 -0.100686 37 N px 377 0.100686 38 N px - 479 -0.100686 47 N px 493 0.100686 48 N px - 421 0.095540 42 C px 435 -0.095540 43 C px - - Vector 97 Occ=2.000000D+00 E=-7.299188D-01 Symmetry=ag - MO Center= -5.6D-17, -1.7D-12, 3.6D-25, r^2= 1.0D+01 + 123 0.235873 14 C d 1 137 -0.235873 15 C d 1 + 739 0.235873 70 C d 1 753 -0.235873 71 C d 1 + 103 0.233535 11 N d -1 769 -0.233535 74 N d -1 + 269 0.226820 28 N d -1 603 -0.226820 57 N d -1 + 239 -0.212183 24 C d 1 253 0.212183 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.738995D+00 Symmetry=ag + MO Center= -7.8D-11, 4.2D-11, -3.5D-13, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.174986 39 C py 406 -0.174986 40 C py - 452 0.174986 45 C py 466 -0.174986 46 C py - 420 -0.159737 42 C s 434 -0.159737 43 C s - - Vector 98 Occ=2.000000D+00 E=-7.104581D-01 Symmetry=ag - MO Center= -4.0D-15, 2.1D-13, 7.7D-25, r^2= 7.0D+01 + 278 1.773166 29 C s 292 1.773166 30 C s + 570 1.773166 55 C s 584 1.773166 56 C s + 306 -1.602317 31 C s 320 -1.602317 32 C s + 542 -1.602317 53 C s 556 -1.602317 54 C s + 366 1.301559 37 N s 380 1.301559 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745881D+00 Symmetry=b1u + MO Center= 1.9D-12, 2.9D-09, 1.1D-14, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.160555 20 N py 188 -0.160555 21 N py - 670 0.160555 64 N py 684 -0.160555 65 N py - - Vector 99 Occ=2.000000D+00 E=-7.100508D-01 Symmetry=b3u - MO Center= -3.1D-10, 1.1D-09, -3.1D-13, r^2= 7.1D+01 + 47 0.324212 7 C d -1 61 -0.324212 8 C d -1 + 811 0.324212 77 C d -1 825 -0.324212 78 C d -1 + 105 -0.288463 11 N d 1 771 0.288463 74 N d 1 + 123 0.247804 14 C d 1 137 0.247804 15 C d 1 + 739 -0.247804 70 C d 1 753 -0.247804 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.746040D+00 Symmetry=b2g + MO Center= -5.3D-11, 1.7D-09, -3.1D-14, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.158735 20 N py 188 -0.158735 21 N py - 670 -0.158735 64 N py 684 0.158735 65 N py - - Vector 100 Occ=2.000000D+00 E=-7.066391D-01 Symmetry=b2u - MO Center= 1.3D-12, -1.0D-13, -3.0D-24, r^2= 6.6D+01 + 47 0.327202 7 C d -1 61 -0.327202 8 C d -1 + 811 -0.327202 77 C d -1 825 0.327202 78 C d -1 + 105 -0.291073 11 N d 1 771 -0.291073 74 N d 1 + 123 0.250835 14 C d 1 137 0.250835 15 C d 1 + 739 0.250835 70 C d 1 753 0.250835 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.759090D+00 Symmetry=b1u + MO Center= 3.1D-07, 1.3D-09, -1.2D-12, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -0.091181 16 C s 154 0.091181 17 C s - 230 -0.090894 24 C py 244 -0.090894 25 C py - 614 -0.090894 60 C py 628 -0.090894 61 C py - 700 -0.091181 68 C s 714 0.091181 69 C s - 424 0.085617 42 C s 438 -0.085617 43 C s - - Vector 101 Occ=2.000000D+00 E=-7.024486D-01 Symmetry=b1g - MO Center= -3.1D-12, -5.1D-10, -4.3D-22, r^2= 8.2D+01 + 311 0.321868 31 C d -1 325 -0.321868 32 C d -1 + 547 0.321868 53 C d -1 561 -0.321868 54 C d -1 + 239 -0.265623 24 C d 1 253 -0.265623 25 C d 1 + 623 0.265623 60 C d 1 637 0.265623 61 C d 1 + 271 0.263042 28 N d 1 605 -0.263042 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.759400D+00 Symmetry=b2g + MO Center= -3.1D-07, 2.0D-11, -4.3D-12, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121994 20 N py 188 0.121994 21 N py - 670 -0.121994 64 N py 684 -0.121994 65 N py - - Vector 102 Occ=2.000000D+00 E=-7.016154D-01 Symmetry=b2u - MO Center= 2.3D-14, 2.4D-14, 8.2D-26, r^2= 7.4D+01 + 311 0.324917 31 C d -1 325 -0.324917 32 C d -1 + 547 -0.324917 53 C d -1 561 0.324917 54 C d -1 + 239 -0.266551 24 C d 1 253 -0.266551 25 C d 1 + 271 0.265424 28 N d 1 605 0.265424 57 N d 1 + 623 -0.266551 60 C d 1 637 -0.266551 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.768827D+00 Symmetry=ag + MO Center= -1.3D-10, -8.3D-13, 8.1D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.161832 20 N py 188 0.161832 21 N py - 670 0.161832 64 N py 684 0.161832 65 N py - - Vector 103 Occ=2.000000D+00 E=-6.951318D-01 Symmetry=b3u - MO Center= -3.2D-12, -2.2D-13, -1.6D-24, r^2= 6.3D+01 + 424 2.588864 42 C s 438 2.588864 43 C s + 366 -2.331144 37 N s 380 -2.331144 38 N s + 482 -2.331144 47 N s 496 -2.331144 48 N s + 264 -2.242132 28 N s 598 -2.242132 57 N s + 338 1.583532 35 C s 352 1.583532 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769674D+00 Symmetry=b3u + MO Center= 2.0D-10, 1.2D-11, 2.9D-11, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.111699 20 N px 187 0.111699 21 N px - 669 0.111699 64 N px 683 0.111699 65 N px - - Vector 104 Occ=2.000000D+00 E=-6.950293D-01 Symmetry=b1g - MO Center= -2.2D-13, -3.8D-10, -8.9D-24, r^2= 7.3D+01 + 366 3.078773 37 N s 380 3.078773 38 N s + 482 -3.078773 47 N s 496 -3.078773 48 N s + 264 2.145055 28 N s 598 -2.145055 57 N s + 394 -1.672516 39 C s 408 -1.672516 40 C s + 454 1.672516 45 C s 468 1.672516 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.785025D+00 Symmetry=b1g + MO Center= -4.0D-12, -8.5D-11, -5.0D-13, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.121965 20 N py 188 0.121965 21 N py - 670 -0.121965 64 N py 684 -0.121965 65 N py - - Vector 105 Occ=2.000000D+00 E=-6.924946D-01 Symmetry=ag - MO Center= -1.7D-11, 1.7D-12, -2.5D-23, r^2= 7.3D+01 + 396 4.450544 39 C py 410 4.450544 40 C py + 456 -4.450544 45 C py 470 -4.450544 46 C py + 366 3.358138 37 N s 380 -3.358138 38 N s + 482 -3.358138 47 N s 496 3.358138 48 N s + 339 -3.049458 35 C px 353 3.049458 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.829051D+00 Symmetry=ag + MO Center= -2.6D-07, -4.6D-09, -5.4D-13, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.146814 20 N px 187 0.146814 21 N px - 669 -0.146814 64 N px 683 -0.146814 65 N px - - Vector 106 Occ=2.000000D+00 E=-6.882614D-01 Symmetry=b3u - MO Center= -1.9D-12, 6.5D-13, -8.3D-22, r^2= 7.1D+01 + 98 3.200870 11 N s 764 3.200870 74 N s + 176 -2.733791 20 N s 190 -2.733791 21 N s + 672 -2.733791 64 N s 686 -2.733791 65 N s + 264 2.132209 28 N s 598 2.132209 57 N s + 424 1.328436 42 C s 438 1.328436 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.831214D+00 Symmetry=b3u + MO Center= 2.5D-07, -9.9D-12, 2.3D-11, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 229 0.101151 24 C px 243 0.101151 25 C px - 613 0.101151 60 C px 627 0.101151 61 C px - - Vector 107 Occ=2.000000D+00 E=-6.869428D-01 Symmetry=b2u - MO Center= 1.3D-11, -1.9D-13, 1.1D-24, r^2= 7.1D+01 + 98 3.147839 11 N s 764 -3.147839 74 N s + 176 -2.794106 20 N s 190 -2.794106 21 N s + 672 2.794106 64 N s 686 2.794106 65 N s + 264 1.674154 28 N s 598 -1.674154 57 N s + 366 -1.494734 37 N s 380 -1.494734 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.831517D+00 Symmetry=b3g + MO Center= 1.0D-09, 1.5D-10, 1.8D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.139091 29 C s 292 -0.139091 30 C s - 570 0.139091 55 C s 584 -0.139091 56 C s - 173 -0.134993 20 N px 187 0.134993 21 N px - 669 0.134993 64 N px 683 -0.134993 65 N px - - Vector 108 Occ=2.000000D+00 E=-6.856512D-01 Symmetry=b1g - MO Center= 2.2D-12, -1.3D-10, -3.1D-25, r^2= 6.7D+01 + 373 0.378734 37 N d 1 387 -0.378734 38 N d 1 + 489 -0.378734 47 N d 1 503 0.378734 48 N d 1 + 343 0.346268 35 C d -1 357 0.346268 36 C d -1 + 515 0.346268 49 C d -1 529 0.346268 50 C d -1 + 345 0.266093 35 C d 1 359 -0.266093 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.835478D+00 Symmetry=b1g + MO Center= -5.1D-13, -7.7D-11, 1.1D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.145103 29 C s 292 -0.145103 30 C s - 570 -0.145103 55 C s 584 0.145103 56 C s - - Vector 109 Occ=2.000000D+00 E=-6.839342D-01 Symmetry=ag - MO Center= 1.7D-11, -2.6D-13, -2.9D-23, r^2= 6.4D+01 + 338 3.666411 35 C s 352 -3.666411 36 C s + 510 -3.666411 49 C s 524 3.666411 50 C s + 340 2.678720 35 C py 354 2.678720 36 C py + 512 -2.678720 49 C py 526 -2.678720 50 C py + 278 -1.603708 29 C s 292 1.603708 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847923D+00 Symmetry=b3u + MO Center= 2.7D-09, -6.2D-13, 6.3D-12, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 336 0.097977 35 C py 350 -0.097977 36 C py - 508 0.097977 49 C py 522 -0.097977 50 C py - 229 0.095511 24 C px 243 0.095511 25 C px - 613 -0.095511 60 C px 627 -0.095511 61 C px - - Vector 110 Occ=2.000000D+00 E=-6.746972D-01 Symmetry=b2u - MO Center= 2.2D-12, -6.0D-13, 6.8D-25, r^2= 4.3D+01 + 144 2.754784 16 C s 158 2.754784 17 C s + 704 -2.754784 68 C s 718 -2.754784 69 C s + 204 -2.550451 22 C s 218 -2.550451 23 C s + 644 2.550451 62 C s 658 2.550451 63 C s + 264 2.018380 28 N s 598 -2.018380 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850358D+00 Symmetry=ag + MO Center= 3.1D-11, 2.5D-11, 9.9D-15, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.151521 28 N py 596 0.151521 57 N py - - Vector 111 Occ=2.000000D+00 E=-6.647166D-01 Symmetry=ag - MO Center= -9.2D-10, 7.8D-12, -9.7D-14, r^2= 1.5D+01 + 144 2.826922 16 C s 158 2.826922 17 C s + 704 2.826922 68 C s 718 2.826922 69 C s + 204 -2.784427 22 C s 218 -2.784427 23 C s + 644 -2.784427 62 C s 658 -2.784427 63 C s + 98 -2.097012 11 N s 764 -2.097012 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.857969D+00 Symmetry=au + MO Center= -1.3D-09, 1.4D-10, 1.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 363 0.201312 37 N px 377 0.201312 38 N px - 479 -0.201312 47 N px 493 -0.201312 48 N px - - Vector 112 Occ=2.000000D+00 E=-6.568292D-01 Symmetry=b1g - MO Center= 5.9D-12, -3.7D-11, -8.9D-23, r^2= 1.1D+02 + 399 -0.341914 39 C d -1 413 -0.341914 40 C d -1 + 459 0.341914 45 C d -1 473 0.341914 46 C d -1 + 373 0.328870 37 N d 1 387 -0.328870 38 N d 1 + 489 0.328870 47 N d 1 503 -0.328870 48 N d 1 + 343 0.291608 35 C d -1 357 0.291608 36 C d -1 + + Vector 804 Occ=0.000000D+00 E= 2.858310D+00 Symmetry=b3u + MO Center= 6.3D-09, -2.8D-12, -5.3D-12, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.182518 11 N py 762 -0.182518 74 N py - - Vector 113 Occ=2.000000D+00 E=-6.556270D-01 Symmetry=b2u - MO Center= 8.0D-12, 3.4D-11, -3.0D-23, r^2= 1.1D+02 + 306 1.537783 31 C s 320 1.537783 32 C s + 542 -1.537783 53 C s 556 -1.537783 54 C s + 204 1.476278 22 C s 218 1.476278 23 C s + 644 -1.476278 62 C s 658 -1.476278 63 C s + 98 1.343121 11 N s 764 -1.343121 74 N s + + Vector 805 Occ=0.000000D+00 E= 2.866054D+00 Symmetry=b2u + MO Center= 2.9D-11, 4.5D-09, 8.7D-14, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.173537 11 N py 762 0.173537 74 N py - - Vector 114 Occ=2.000000D+00 E=-6.518098D-01 Symmetry=b3u - MO Center= 5.3D-11, 1.5D-13, -1.4D-22, r^2= 2.8D+01 + 10 3.950914 3 C s 24 -3.950914 4 C s + 838 3.950914 81 C s 852 -3.950914 82 C s + 338 2.475002 35 C s 352 -2.475002 36 C s + 510 2.475002 49 C s 524 -2.475002 50 C s + 116 2.091637 14 C s 130 -2.091637 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868765D+00 Symmetry=b1g + MO Center= 8.6D-11, -3.4D-11, 1.1D-14, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 392 0.188061 39 C py 406 -0.188061 40 C py - 452 -0.188061 45 C py 466 0.188061 46 C py - - Vector 115 Occ=2.000000D+00 E=-6.230929D-01 Symmetry=b1g - MO Center= -2.0D-12, -4.7D-11, -3.5D-24, r^2= 4.3D+01 + 10 3.959319 3 C s 24 -3.959319 4 C s + 838 -3.959319 81 C s 852 3.959319 82 C s + 338 2.188994 35 C s 352 -2.188994 36 C s + 510 -2.188994 49 C s 524 2.188994 50 C s + 116 2.079375 14 C s 130 -2.079375 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.882583D+00 Symmetry=ag + MO Center= -8.4D-08, 2.1D-08, 4.7D-14, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.186308 28 N py 596 -0.186308 57 N py - - Vector 116 Occ=2.000000D+00 E=-6.228395D-01 Symmetry=ag - MO Center= -4.1D-12, -2.8D-13, 4.6D-24, r^2= 8.3D+01 + 204 1.605482 22 C s 218 1.605482 23 C s + 644 1.605482 62 C s 658 1.605482 63 C s + 144 -1.152053 16 C s 158 -1.152053 17 C s + 704 -1.152053 68 C s 718 -1.152053 69 C s + 232 -1.006605 24 C s 246 -1.006605 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.886157D+00 Symmetry=b3u + MO Center= 9.3D-08, 3.8D-09, -1.7D-13, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.122753 3 C px 21 0.122753 4 C px - 835 -0.122753 81 C px 849 -0.122753 82 C px - - Vector 117 Occ=2.000000D+00 E=-6.222603D-01 Symmetry=b3u - MO Center= 1.0D-09, -1.2D-13, -3.9D-23, r^2= 7.5D+01 + 204 -1.891719 22 C s 218 -1.891719 23 C s + 644 1.891719 62 C s 658 1.891719 63 C s + 144 1.774668 16 C s 158 1.774668 17 C s + 704 -1.774668 68 C s 718 -1.774668 69 C s + 145 0.771477 16 C px 159 0.771477 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.886796D+00 Symmetry=b2u + MO Center= -1.4D-11, -2.2D-08, 1.8D-13, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.118788 3 C px 21 0.118788 4 C px - 835 0.118788 81 C px 849 0.118788 82 C px - 336 0.108757 35 C py 350 -0.108757 36 C py - 508 -0.108757 49 C py 522 0.108757 50 C py - - Vector 118 Occ=2.000000D+00 E=-6.094266D-01 Symmetry=b3u - MO Center= 2.2D-11, -2.2D-14, 4.1D-24, r^2= 1.1D+02 + 144 2.660800 16 C s 158 -2.660800 17 C s + 704 2.660800 68 C s 718 -2.660800 69 C s + 204 -2.538767 22 C s 218 2.538767 23 C s + 644 -2.538767 62 C s 658 2.538767 63 C s + 338 -2.066624 35 C s 352 2.066624 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.894331D+00 Symmetry=ag + MO Center= -5.1D-08, -3.1D-10, 9.4D-14, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.152814 3 C px 21 0.152814 4 C px - 835 0.152814 81 C px 849 0.152814 82 C px - - Vector 119 Occ=2.000000D+00 E=-6.091044D-01 Symmetry=ag - MO Center= -5.0D-12, -1.8D-13, 9.6D-25, r^2= 1.1D+02 + 144 1.984012 16 C s 158 1.984012 17 C s + 704 1.984012 68 C s 718 1.984012 69 C s + 204 -1.559380 22 C s 218 -1.559380 23 C s + 644 -1.559380 62 C s 658 -1.559380 63 C s + 278 1.502614 29 C s 292 1.502614 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.895845D+00 Symmetry=b1g + MO Center= 2.1D-11, -4.1D-09, 1.5D-14, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.151371 3 C px 21 0.151371 4 C px - 835 -0.151371 81 C px 849 -0.151371 82 C px - - Vector 120 Occ=2.000000D+00 E=-6.073486D-01 Symmetry=b2u - MO Center= 2.8D-11, 2.6D-10, -2.8D-13, r^2= 6.3D+01 + 144 2.451392 16 C s 158 -2.451392 17 C s + 704 -2.451392 68 C s 718 2.451392 69 C s + 204 -2.225689 22 C s 218 2.225689 23 C s + 644 2.225689 62 C s 658 -2.225689 63 C s + 278 2.034975 29 C s 292 -2.034975 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907918D+00 Symmetry=b3u + MO Center= 4.1D-08, 1.9D-11, 2.1D-12, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.133860 28 N py 596 0.133860 57 N py - 275 0.121593 29 C px 289 -0.121593 30 C px - 567 -0.121593 55 C px 581 0.121593 56 C px - - Vector 121 Occ=2.000000D+00 E=-5.882677D-01 Symmetry=b1g - MO Center= 2.7D-10, 8.6D-12, 3.0D-23, r^2= 6.1D+01 + 278 2.135632 29 C s 292 2.135632 30 C s + 570 -2.135632 55 C s 584 -2.135632 56 C s + 306 -1.804314 31 C s 320 -1.804314 32 C s + 542 1.804314 53 C s 556 1.804314 54 C s + 144 1.453156 16 C s 158 1.453156 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.917857D+00 Symmetry=b1g + MO Center= 5.0D-08, -5.3D-10, 4.5D-13, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 278 0.121324 29 C s 292 -0.121324 30 C s - 570 -0.121324 55 C s 584 0.121324 56 C s - 338 -0.116762 35 C s 352 0.116762 36 C s - 510 0.116762 49 C s 524 -0.116762 50 C s - 421 0.111081 42 C px 435 -0.111081 43 C px - - Vector 122 Occ=2.000000D+00 E=-5.880074D-01 Symmetry=b3u - MO Center= 2.7D-10, 3.1D-13, 3.1D-23, r^2= 3.6D+01 + 394 2.867592 39 C s 408 -2.867592 40 C s + 454 -2.867592 45 C s 468 2.867592 46 C s + 396 2.329562 39 C py 410 2.329562 40 C py + 456 -2.329562 45 C py 470 -2.329562 46 C py + 10 -1.999171 3 C s 24 1.999171 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.926643D+00 Symmetry=ag + MO Center= -2.5D-10, 7.3D-12, -1.4D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 391 -0.131048 39 C px 405 -0.131048 40 C px - 451 -0.131048 45 C px 465 -0.131048 46 C px - 363 0.127477 37 N px 377 0.127477 38 N px - 479 0.127477 47 N px 493 0.127477 48 N px - 276 0.124298 29 C py 290 -0.124298 30 C py - - Vector 123 Occ=2.000000D+00 E=-5.867716D-01 Symmetry=b1u - MO Center= -3.5D-10, 9.4D-12, -3.1D-12, r^2= 1.3D+01 + 424 6.298133 42 C s 438 6.298133 43 C s + 394 -3.872545 39 C s 408 -3.872545 40 C s + 454 -3.872545 45 C s 468 -3.872545 46 C s + 426 2.462828 42 C py 440 -2.462828 43 C py + 395 -1.736979 39 C px 409 -1.736979 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.928812D+00 Symmetry=b2u + MO Center= -3.9D-08, 8.1D-10, -1.7D-13, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.141505 37 N pz 379 0.141505 38 N pz - 481 0.141505 47 N pz 495 0.141505 48 N pz - 337 0.140432 35 C pz 351 0.140432 36 C pz - 509 0.140432 49 C pz 523 0.140432 50 C pz - 393 0.130463 39 C pz 407 0.130463 40 C pz - - Vector 124 Occ=2.000000D+00 E=-5.860160D-01 Symmetry=ag - MO Center= 4.5D-12, 1.5D-11, 3.1D-12, r^2= 4.0D+01 + 10 3.142586 3 C s 24 -3.142586 4 C s + 838 3.142586 81 C s 852 -3.142586 82 C s + 42 -2.481795 7 C s 56 2.481795 8 C s + 806 -2.481795 77 C s 820 2.481795 78 C s + 232 -1.847420 24 C s 246 1.847420 25 C s + + Vector 816 Occ=0.000000D+00 E= 2.941760D+00 Symmetry=b2u + MO Center= 3.1D-11, 2.8D-10, 2.4D-13, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.140462 29 C py 290 -0.140462 30 C py - 568 0.140462 55 C py 582 -0.140462 56 C py - - Vector 125 Occ=2.000000D+00 E=-5.761128D-01 Symmetry=b2g - MO Center= 8.2D-10, 3.1D-11, -1.6D-12, r^2= 2.2D+01 + 424 -2.761398 42 C s 438 2.761398 43 C s + 306 2.741194 31 C s 320 -2.741194 32 C s + 542 2.741194 53 C s 556 -2.741194 54 C s + 338 -2.452977 35 C s 352 2.452977 36 C s + 510 -2.452977 49 C s 524 2.452977 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.944281D+00 Symmetry=b1g + MO Center= 3.9D-11, 1.4D-09, 3.2D-15, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 337 0.153275 35 C pz 351 0.153275 36 C pz - 509 -0.153275 49 C pz 523 -0.153275 50 C pz - - Vector 126 Occ=2.000000D+00 E=-5.631444D-01 Symmetry=b2u - MO Center= -4.5D-12, -5.6D-12, -1.4D-24, r^2= 5.0D+01 + 10 2.995250 3 C s 24 -2.995250 4 C s + 838 -2.995250 81 C s 852 2.995250 82 C s + 42 -2.844633 7 C s 56 2.844633 8 C s + 806 2.844633 77 C s 820 -2.844633 78 C s + 232 -2.072938 24 C s 246 2.072938 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.946596D+00 Symmetry=b3u + MO Center= 8.9D-10, 2.4D-10, -2.5D-12, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 424 0.149663 42 C s 438 -0.149663 43 C s - 335 0.135243 35 C px 349 -0.135243 36 C px - 507 -0.135243 49 C px 521 0.135243 50 C px - - Vector 127 Occ=2.000000D+00 E=-5.609575D-01 Symmetry=b3u - MO Center= 3.9D-09, 6.1D-10, -1.3D-12, r^2= 7.4D+01 + 70 3.060053 9 C s 84 3.060053 10 C s + 778 -3.060053 75 C s 792 -3.060053 76 C s + 42 -2.611002 7 C s 56 -2.611002 8 C s + 806 2.611002 77 C s 820 2.611002 78 C s + 116 -2.473889 14 C s 130 -2.473889 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.946796D+00 Symmetry=ag + MO Center= 1.1D-09, 3.3D-11, 9.4D-14, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.095919 16 C py 156 0.095919 17 C py - 702 0.095919 68 C py 716 -0.095919 69 C py - 67 0.092750 9 C px 81 0.092750 10 C px - 275 -0.093118 29 C px 289 -0.093118 30 C px - 567 -0.093118 55 C px 581 -0.093118 56 C px - - Vector 128 Occ=2.000000D+00 E=-5.603150D-01 Symmetry=ag - MO Center= -1.6D-09, 1.7D-09, -1.9D-12, r^2= 8.0D+01 + 70 3.077266 9 C s 84 3.077266 10 C s + 778 3.077266 75 C s 792 3.077266 76 C s + 42 -2.688478 7 C s 56 -2.688478 8 C s + 806 -2.688478 77 C s 820 -2.688478 78 C s + 116 -2.370881 14 C s 130 -2.370881 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.947256D+00 Symmetry=b1g + MO Center= 2.3D-11, -1.8D-10, 1.1D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.113208 16 C py 156 -0.113208 17 C py - 702 0.113208 68 C py 716 -0.113208 69 C py - - Vector 129 Occ=2.000000D+00 E=-5.562815D-01 Symmetry=b1u - MO Center= -2.6D-10, 9.6D-17, 1.7D-12, r^2= 6.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 338 1.351861 35 C s 352 -1.351861 36 C s + 510 -1.351861 49 C s 524 1.351861 50 C s + 306 -1.297467 31 C s 320 1.297467 32 C s + 542 1.297467 53 C s 556 -1.297467 54 C s + 100 -1.240605 11 N py 766 1.240605 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.951510D+00 Symmetry=b2u + MO Center= -8.5D-09, -6.7D-10, 1.3D-13, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.152108 20 N pz 189 0.152108 21 N pz - 671 0.152108 64 N pz 685 0.152108 65 N pz - - Vector 130 Occ=2.000000D+00 E=-5.531126D-01 Symmetry=b2g - MO Center= -1.1D-11, -8.7D-19, 1.8D-12, r^2= 7.0D+01 + ----- ------------ --------------- ----- ------------ --------------- + 424 3.414959 42 C s 438 -3.414959 43 C s + 338 2.801640 35 C s 352 -2.801640 36 C s + 510 2.801640 49 C s 524 -2.801640 50 C s + 394 -2.194460 39 C s 408 2.194460 40 C s + 454 -2.194460 45 C s 468 2.194460 46 C s + + Vector 822 Occ=0.000000D+00 E= 2.976944D+00 Symmetry=b2u + MO Center= -2.8D-09, 1.4D-09, -2.0D-13, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.148813 20 N pz 189 0.148813 21 N pz - 671 -0.148813 64 N pz 685 -0.148813 65 N pz - - Vector 131 Occ=2.000000D+00 E=-5.513205D-01 Symmetry=b3g - MO Center= -8.9D-16, -5.9D-12, 2.9D-13, r^2= 6.9D+01 + 338 3.651616 35 C s 352 -3.651616 36 C s + 510 3.651616 49 C s 524 -3.651616 50 C s + 340 3.620904 35 C py 354 3.620904 36 C py + 512 3.620904 49 C py 526 3.620904 50 C py + 394 -3.575031 39 C s 408 3.575031 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978779D+00 Symmetry=b1g + MO Center= -6.0D-12, -2.6D-11, 3.3D-14, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172811 20 N pz 189 -0.172811 21 N pz - 671 0.172811 64 N pz 685 -0.172811 65 N pz - - Vector 132 Occ=2.000000D+00 E=-5.513157D-01 Symmetry=au - MO Center= 0.0D+00, -2.7D-11, 1.9D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 278 -2.097177 29 C s 292 2.097177 30 C s + 570 2.097177 55 C s 584 -2.097177 56 C s + 232 2.020308 24 C s 246 -2.020308 25 C s + 616 -2.020308 60 C s 630 2.020308 61 C s + 70 1.778020 9 C s 84 -1.778020 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.984772D+00 Symmetry=b3u + MO Center= 1.4D-10, 1.1D-10, -1.4D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 0.172840 20 N pz 189 -0.172840 21 N pz - 671 -0.172840 64 N pz 685 0.172840 65 N pz - - Vector 133 Occ=2.000000D+00 E=-5.497249D-01 Symmetry=b3u - MO Center= -2.4D-09, -2.1D-13, 1.5D-12, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 98 2.135173 11 N s 306 -2.143977 31 C s + 320 -2.143977 32 C s 542 2.143977 53 C s + 556 2.143977 54 C s 764 -2.135173 74 N s + 176 1.705927 20 N s 190 1.705927 21 N s + 672 -1.705927 64 N s 686 -1.705927 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.985855D+00 Symmetry=ag + MO Center= 9.4D-11, 1.0D-12, 3.0D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.178230 42 C px 435 0.178230 43 C px - - Vector 134 Occ=2.000000D+00 E=-5.472228D-01 Symmetry=b1g - MO Center= -1.1D-10, -6.1D-10, -2.0D-23, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 174 0.121026 20 N py 188 0.121026 21 N py - 670 -0.121026 64 N py 684 -0.121026 65 N py - 202 0.111752 22 C py 216 0.111752 23 C py - 642 -0.111752 62 C py 656 -0.111752 63 C py - - Vector 135 Occ=2.000000D+00 E=-5.472166D-01 Symmetry=b2u - MO Center= -4.2D-13, -1.4D-09, 1.5D-24, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 98 2.195263 11 N s 764 2.195263 74 N s + 204 -1.584652 22 C s 218 -1.584652 23 C s + 644 -1.584652 62 C s 658 -1.584652 63 C s + 176 1.469443 20 N s 190 1.469443 21 N s + 672 1.469443 64 N s 686 1.469443 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.987586D+00 Symmetry=b3u + MO Center= -4.4D-10, -2.4D-10, -7.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.119150 20 N py 188 0.119150 21 N py - 670 0.119150 64 N py 684 0.119150 65 N py - 202 0.109456 22 C py 216 0.109456 23 C py - 642 0.109456 62 C py 656 0.109456 63 C py - - Vector 136 Occ=2.000000D+00 E=-5.469742D-01 Symmetry=b2u - MO Center= -3.7D-13, -2.1D-10, 9.6D-25, r^2= 1.5D+01 + 264 2.466799 28 N s 598 -2.466799 57 N s + 232 -2.231967 24 C s 246 -2.231967 25 C s + 616 2.231967 60 C s 630 2.231967 61 C s + 278 2.217346 29 C s 292 2.217346 30 C s + 570 -2.217346 55 C s 584 -2.217346 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987919D+00 Symmetry=b2u + MO Center= 4.6D-11, -2.8D-10, 3.0D-16, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.305966 42 C py 436 0.305966 43 C py - 417 -0.180223 41 H s 447 0.180223 44 H s - 418 -0.153328 41 H s 448 0.153328 44 H s - - Vector 137 Occ=2.000000D+00 E=-5.417765D-01 Symmetry=b1g - MO Center= -1.6D-10, -4.1D-10, -1.5D-23, r^2= 7.8D+01 + 338 -2.870434 35 C s 352 2.870434 36 C s + 510 -2.870434 49 C s 524 2.870434 50 C s + 232 -2.791952 24 C s 246 2.791952 25 C s + 616 -2.791952 60 C s 630 2.791952 61 C s + 116 2.731916 14 C s 130 -2.731916 15 C s + + Vector 828 Occ=0.000000D+00 E= 2.995278D+00 Symmetry=ag + MO Center= 4.3D-11, -6.1D-13, -7.7D-14, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.102186 16 C py 156 -0.102186 17 C py - 702 0.102186 68 C py 716 0.102186 69 C py - 113 0.099294 14 C px 127 -0.099294 15 C px - 729 0.099294 70 C px 743 -0.099294 71 C px - 174 -0.097931 20 N py 188 -0.097931 21 N py - - Vector 138 Occ=2.000000D+00 E=-5.382359D-01 Symmetry=b2u - MO Center= -3.1D-15, -5.8D-10, -8.6D-24, r^2= 7.2D+01 + 264 2.964625 28 N s 598 2.964625 57 N s + 278 2.767189 29 C s 292 2.767189 30 C s + 570 2.767189 55 C s 584 2.767189 56 C s + 306 -2.608448 31 C s 320 -2.608448 32 C s + 542 -2.608448 53 C s 556 -2.608448 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.999411D+00 Symmetry=b1g + MO Center= -6.6D-12, -4.9D-10, 3.4D-14, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.112149 16 C px 155 -0.112149 17 C px - 701 -0.112149 68 C px 715 0.112149 69 C px - 304 -0.101507 31 C py 318 -0.101507 32 C py - 540 -0.101507 53 C py 554 -0.101507 54 C py - - Vector 139 Occ=2.000000D+00 E=-5.378710D-01 Symmetry=ag - MO Center= -9.6D-11, -8.7D-11, 2.9D-14, r^2= 8.3D+01 + 338 4.816304 35 C s 352 -4.816304 36 C s + 510 -4.816304 49 C s 524 4.816304 50 C s + 306 -2.543578 31 C s 320 2.543578 32 C s + 542 2.543578 53 C s 556 -2.543578 54 C s + 339 -2.384247 35 C px 353 2.384247 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.020119D+00 Symmetry=b1g + MO Center= 1.0D-13, -2.4D-11, 6.1D-14, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 174 0.103446 20 N py 188 -0.103446 21 N py - 670 0.103446 64 N py 684 -0.103446 65 N py - 202 0.099636 22 C py 216 -0.099636 23 C py - 642 0.099636 62 C py 656 -0.099636 63 C py - - Vector 140 Occ=2.000000D+00 E=-5.345067D-01 Symmetry=b3u - MO Center= -5.7D-10, 5.9D-13, 4.3D-15, r^2= 7.8D+01 + 10 3.166899 3 C s 24 -3.166899 4 C s + 838 -3.166899 81 C s 852 3.166899 82 C s + 42 -1.933092 7 C s 56 1.933092 8 C s + 806 1.933092 77 C s 820 -1.933092 78 C s + 176 1.825978 20 N s 190 -1.825978 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.022571D+00 Symmetry=b2u + MO Center= -4.0D-10, -6.5D-10, 7.1D-14, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.103427 22 C py 216 -0.103427 23 C py - 642 -0.103427 62 C py 656 0.103427 63 C py - 421 0.098132 42 C px 435 0.098132 43 C px - 67 0.095181 9 C px 81 0.095181 10 C px - 775 0.095181 75 C px 789 0.095181 76 C px - - Vector 141 Occ=2.000000D+00 E=-5.247268D-01 Symmetry=b1u - MO Center= -1.8D-09, 4.7D-11, 3.3D-13, r^2= 6.0D+01 + 10 2.858302 3 C s 24 -2.858302 4 C s + 838 2.858302 81 C s 852 -2.858302 82 C s + 394 -1.965950 39 C s 408 1.965950 40 C s + 454 -1.965950 45 C s 468 1.965950 46 C s + 424 1.847880 42 C s 438 -1.847880 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.045124D+00 Symmetry=b3u + MO Center= 1.6D-10, -1.0D-11, 2.5D-11, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 -0.134647 28 N pz 597 -0.134647 57 N pz - 97 0.128696 11 N pz 763 0.128696 74 N pz - - Vector 142 Occ=2.000000D+00 E=-5.219839D-01 Symmetry=ag - MO Center= 8.0D-11, -8.4D-11, -9.8D-14, r^2= 7.4D+01 + 232 1.572843 24 C s 246 1.572843 25 C s + 616 -1.572843 60 C s 630 -1.572843 61 C s + 264 -1.477275 28 N s 598 1.477275 57 N s + 144 1.204728 16 C s 158 1.204728 17 C s + 704 -1.204728 68 C s 718 -1.204728 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.085583D+00 Symmetry=ag + MO Center= -3.1D-09, 3.0D-09, -7.9D-14, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.144455 3 C py 22 -0.144455 4 C py - 836 0.144455 81 C py 850 -0.144455 82 C py - - Vector 143 Occ=2.000000D+00 E=-5.209006D-01 Symmetry=b1g - MO Center= 1.6D-12, 2.6D-10, 1.2D-23, r^2= 7.1D+01 + 144 -1.868002 16 C s 158 -1.868002 17 C s + 704 -1.868002 68 C s 718 -1.868002 69 C s + 204 1.788909 22 C s 218 1.788909 23 C s + 644 1.788909 62 C s 658 1.788909 63 C s + 116 1.738714 14 C s 130 1.738714 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.092615D+00 Symmetry=ag + MO Center= 8.7D-11, -6.2D-13, 3.8D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 -0.147732 22 C px 215 0.147732 23 C px - 641 -0.147732 62 C px 655 0.147732 63 C px - 141 0.134488 16 C px 155 -0.134488 17 C px - 701 0.134488 68 C px 715 -0.134488 69 C px - - Vector 144 Occ=2.000000D+00 E=-5.199662D-01 Symmetry=b3u - MO Center= 1.8D-10, -4.4D-13, -1.8D-13, r^2= 7.0D+01 + 424 1.628370 42 C s 438 1.628370 43 C s + 306 -1.235001 31 C s 320 -1.235001 32 C s + 542 -1.235001 53 C s 556 -1.235001 54 C s + 339 -1.031689 35 C px 353 -1.031689 36 C px + 511 1.031689 49 C px 525 1.031689 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.100485D+00 Symmetry=b3u + MO Center= -2.8D-10, 2.4D-09, -5.3D-12, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.141104 3 C py 22 -0.141104 4 C py - 836 -0.141104 81 C py 850 0.141104 82 C py - - Vector 145 Occ=2.000000D+00 E=-5.171581D-01 Symmetry=b2g - MO Center= 1.6D-09, -4.2D-18, 7.5D-14, r^2= 9.9D+01 + 204 1.494446 22 C s 218 1.494446 23 C s + 644 -1.494446 62 C s 658 -1.494446 63 C s + 144 -1.479286 16 C s 158 -1.479286 17 C s + 704 1.479286 68 C s 718 1.479286 69 C s + 116 1.398752 14 C s 130 1.398752 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.118393D+00 Symmetry=b2u + MO Center= -1.7D-11, -2.1D-09, -1.0D-13, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.182169 11 N pz 763 -0.182169 74 N pz - 41 0.158386 7 C pz 55 0.158386 8 C pz - 805 -0.158386 77 C pz 819 -0.158386 78 C pz - - Vector 146 Occ=2.000000D+00 E=-5.160620D-01 Symmetry=b2u - MO Center= -5.0D-13, 2.3D-10, 9.3D-24, r^2= 8.6D+01 + 424 3.399064 42 C s 438 -3.399064 43 C s + 394 -2.386151 39 C s 408 2.386151 40 C s + 454 -2.386151 45 C s 468 2.386151 46 C s + 338 -1.953879 35 C s 352 1.953879 36 C s + 510 -1.953879 49 C s 524 1.953879 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125881D+00 Symmetry=b1g + MO Center= 1.1D-12, -1.7D-09, -1.7D-13, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.128958 22 C px 215 -0.128958 23 C px - 641 -0.128958 62 C px 655 0.128958 63 C px - - Vector 147 Occ=2.000000D+00 E=-5.104134D-01 Symmetry=b1u - MO Center= -5.9D-11, -2.6D-17, 6.4D-13, r^2= 7.1D+01 + 338 2.532190 35 C s 352 -2.532190 36 C s + 510 -2.532190 49 C s 524 2.532190 50 C s + 306 -1.694611 31 C s 320 1.694611 32 C s + 396 -1.694591 39 C py 410 -1.694591 40 C py + 456 1.694591 45 C py 470 1.694591 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.137389D+00 Symmetry=ag + MO Center= 2.7D-09, 6.3D-12, -7.1D-14, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.140971 11 N pz 763 0.140971 74 N pz - - Vector 148 Occ=2.000000D+00 E=-5.081681D-01 Symmetry=b1g - MO Center= -7.2D-12, -6.6D-13, -4.7D-24, r^2= 6.5D+01 + 278 1.369646 29 C s 292 1.369646 30 C s + 570 1.369646 55 C s 584 1.369646 56 C s + 338 1.198744 35 C s 352 1.198744 36 C s + 510 1.198744 49 C s 524 1.198744 50 C s + 306 -1.176968 31 C s 320 -1.176968 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.144118D+00 Symmetry=b2u + MO Center= -3.8D-12, -9.9D-10, -1.3D-13, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.131898 42 C px 435 -0.131898 43 C px - - Vector 149 Occ=2.000000D+00 E=-5.079851D-01 Symmetry=ag - MO Center= 2.3D-11, 6.8D-11, 2.7D-14, r^2= 5.8D+01 + 424 2.963489 42 C s 438 -2.963489 43 C s + 70 -2.031864 9 C s 84 2.031864 10 C s + 778 -2.031864 75 C s 792 2.031864 76 C s + 394 -2.000588 39 C s 408 2.000588 40 C s + 454 -2.000588 45 C s 468 2.000588 46 C s + + Vector 840 Occ=0.000000D+00 E= 3.144249D+00 Symmetry=b3u + MO Center= -1.8D-10, 7.7D-11, 4.5D-13, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.153851 42 C py 436 -0.153851 43 C py - - Vector 150 Occ=2.000000D+00 E=-5.006287D-01 Symmetry=b3u - MO Center= 2.0D-10, 5.1D-14, 9.2D-14, r^2= 7.4D+01 + 278 1.486645 29 C s 292 1.486645 30 C s + 570 -1.486645 55 C s 584 -1.486645 56 C s + 306 -1.254517 31 C s 320 -1.254517 32 C s + 542 1.254517 53 C s 556 1.254517 54 C s + 338 1.052169 35 C s 352 1.052169 36 C s + + Vector 841 Occ=0.000000D+00 E= 3.147249D+00 Symmetry=b1g + MO Center= -6.6D-12, -4.8D-10, 3.4D-14, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.133437 16 C px 155 0.133437 17 C px - 701 0.133437 68 C px 715 0.133437 69 C px - 201 -0.127704 22 C px 215 -0.127704 23 C px - 641 -0.127704 62 C px 655 -0.127704 63 C px - - Vector 151 Occ=2.000000D+00 E=-4.957897D-01 Symmetry=b2u - MO Center= 6.3D-10, -1.7D-11, -1.4D-12, r^2= 5.3D+01 + 70 1.857031 9 C s 84 -1.857031 10 C s + 778 -1.857031 75 C s 792 1.857031 76 C s + 42 -1.228857 7 C s 56 1.228857 8 C s + 806 1.228857 77 C s 820 -1.228857 78 C s + 204 1.218845 22 C s 218 -1.218845 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159384D+00 Symmetry=b2u + MO Center= 6.4D-11, 1.3D-10, -2.0D-13, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 262 0.140966 28 N py 275 -0.140524 29 C px - 289 0.140524 30 C px 567 0.140524 55 C px - 581 -0.140524 56 C px 596 0.140966 57 N py - - Vector 152 Occ=2.000000D+00 E=-4.940400D-01 Symmetry=ag - MO Center= 8.3D-11, 5.7D-10, 1.2D-14, r^2= 5.3D+01 + 424 5.506637 42 C s 438 -5.506637 43 C s + 394 -4.213054 39 C s 408 4.213054 40 C s + 454 -4.213054 45 C s 468 4.213054 46 C s + 338 -2.657101 35 C s 352 2.657101 36 C s + 510 -2.657101 49 C s 524 2.657101 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171855D+00 Symmetry=b1g + MO Center= 6.9D-12, -3.0D-10, 3.0D-14, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 0.144697 42 C py 436 -0.144697 43 C py - - Vector 153 Occ=2.000000D+00 E=-4.890217D-01 Symmetry=b3u - MO Center= 1.1D-11, 3.0D-14, 7.1D-14, r^2= 8.2D+01 + 338 3.734357 35 C s 352 -3.734357 36 C s + 510 -3.734357 49 C s 524 3.734357 50 C s + 339 -3.091506 35 C px 353 3.091506 36 C px + 511 -3.091506 49 C px 525 3.091506 50 C px + 306 -2.734221 31 C s 320 2.734221 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.186495D+00 Symmetry=b2u + MO Center= 3.1D-10, -5.9D-11, -3.0D-14, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 230 -0.128217 24 C py 244 0.128217 25 C py - 614 0.128217 60 C py 628 -0.128217 61 C py - 202 0.120936 22 C py 216 -0.120936 23 C py - 642 -0.120936 62 C py 656 0.120936 63 C py - - Vector 154 Occ=2.000000D+00 E=-4.881301D-01 Symmetry=b2g - MO Center= 6.7D-11, 5.6D-18, 3.1D-13, r^2= 3.0D+01 + 394 5.645090 39 C s 408 -5.645090 40 C s + 454 5.645090 45 C s 468 -5.645090 46 C s + 424 -5.437777 42 C s 438 5.437777 43 C s + 426 -2.890610 42 C py 440 -2.890610 43 C py + 338 2.712155 35 C s 352 -2.712155 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.192326D+00 Symmetry=b1g + MO Center= 8.5D-12, 2.2D-11, -2.8D-14, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 263 0.204919 28 N pz 597 -0.204919 57 N pz - - Vector 155 Occ=2.000000D+00 E=-4.869512D-01 Symmetry=ag - MO Center= -2.3D-12, -1.0D-10, 1.9D-14, r^2= 6.2D+01 + 340 2.583608 35 C py 354 2.583608 36 C py + 396 -2.582609 39 C py 410 -2.582609 40 C py + 456 2.582609 45 C py 470 2.582609 46 C py + 512 -2.583608 49 C py 526 -2.583608 50 C py + 338 2.547400 35 C s 352 -2.547400 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.215683D+00 Symmetry=ag + MO Center= -1.3D-07, 2.2D-09, -7.0D-14, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 422 -0.121485 42 C py 436 0.121485 43 C py - 230 0.120849 24 C py 244 -0.120849 25 C py - 614 0.120849 60 C py 628 -0.120849 61 C py - - Vector 156 Occ=2.000000D+00 E=-4.847766D-01 Symmetry=b1g - MO Center= -2.7D-10, 7.6D-11, 1.4D-23, r^2= 3.0D+01 + 70 0.896834 9 C s 84 0.896834 10 C s + 778 0.896834 75 C s 792 0.896834 76 C s + 116 -0.693815 14 C s 130 -0.693815 15 C s + 732 -0.693815 70 C s 746 -0.693815 71 C s + 278 -0.633515 29 C s 292 -0.633515 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.218156D+00 Symmetry=b3u + MO Center= 1.3D-07, 1.3D-09, -1.2D-14, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 421 0.160538 42 C px 435 -0.160538 43 C px - - Vector 157 Occ=2.000000D+00 E=-4.781482D-01 Symmetry=b3g - MO Center= 5.6D-17, -2.5D-12, 4.6D-13, r^2= 1.2D+01 + 70 0.879548 9 C s 84 0.879548 10 C s + 778 -0.879548 75 C s 792 -0.879548 76 C s + 116 -0.704704 14 C s 130 -0.704704 15 C s + 732 0.704704 70 C s 746 0.704704 71 C s + 117 0.590748 14 C px 131 0.590748 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.248034D+00 Symmetry=b2u + MO Center= 1.1D-10, -2.2D-09, 6.8D-14, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.204225 37 N pz 379 -0.204225 38 N pz - 481 0.204225 47 N pz 495 -0.204225 48 N pz - - Vector 158 Occ=2.000000D+00 E=-4.758837D-01 Symmetry=b2u - MO Center= -7.9D-13, 1.9D-11, 6.6D-22, r^2= 5.5D+01 + 306 2.155181 31 C s 320 -2.155181 32 C s + 542 2.155181 53 C s 556 -2.155181 54 C s + 424 -1.831467 42 C s 438 1.831467 43 C s + 278 -1.392875 29 C s 292 1.392875 30 C s + 570 -1.392875 55 C s 584 1.392875 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.275641D+00 Symmetry=b1g + MO Center= 5.5D-12, -1.5D-09, -6.7D-14, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.153341 29 C py 290 0.153341 30 C py - 568 0.153341 55 C py 582 0.153341 56 C py - - Vector 159 Occ=2.000000D+00 E=-4.754519D-01 Symmetry=b3u - MO Center= 8.9D-12, -1.0D-13, -3.9D-15, r^2= 1.1D+02 + 396 1.563094 39 C py 410 1.563094 40 C py + 456 -1.563094 45 C py 470 -1.563094 46 C py + 340 -1.281571 35 C py 354 -1.281571 36 C py + 512 1.281571 49 C py 526 1.281571 50 C py + 278 1.253056 29 C s 292 -1.253056 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.290011D+00 Symmetry=ag + MO Center= 1.5D-07, -8.0D-11, -1.8D-13, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.195886 3 C py 22 -0.195886 4 C py - 836 -0.195886 81 C py 850 0.195886 82 C py - - Vector 160 Occ=2.000000D+00 E=-4.753715D-01 Symmetry=ag - MO Center= 1.2D-11, -4.5D-10, -3.3D-14, r^2= 1.1D+02 + 306 -0.931629 31 C s 320 -0.931629 32 C s + 542 -0.931629 53 C s 556 -0.931629 54 C s + 338 0.919543 35 C s 352 0.919543 36 C s + 510 0.919543 49 C s 524 0.919543 50 C s + 232 0.876392 24 C s 246 0.876392 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.294167D+00 Symmetry=b3u + MO Center= -1.5D-07, 1.3D-13, 1.6D-12, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.193777 3 C py 22 -0.193777 4 C py - 836 0.193777 81 C py 850 -0.193777 82 C py - - Vector 161 Occ=2.000000D+00 E=-4.747880D-01 Symmetry=b1g - MO Center= -3.0D-10, 1.1D-12, -2.0D-23, r^2= 5.0D+01 + 232 0.871540 24 C s 246 0.871540 25 C s + 616 -0.871540 60 C s 630 -0.871540 61 C s + 338 0.836831 35 C s 352 0.836831 36 C s + 510 -0.836831 49 C s 524 -0.836831 50 C s + 306 -0.809842 31 C s 320 -0.809842 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.330632D+00 Symmetry=b2u + MO Center= -3.5D-08, -7.1D-10, 6.2D-14, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 276 0.145266 29 C py 290 0.145266 30 C py - 568 -0.145266 55 C py 582 -0.145266 56 C py - 304 -0.143163 31 C py 318 -0.143163 32 C py - 540 0.143163 53 C py 554 0.143163 54 C py - 230 -0.131750 24 C py 244 -0.131750 25 C py - - Vector 162 Occ=2.000000D+00 E=-4.699459D-01 Symmetry=b2u - MO Center= -1.1D-12, 3.5D-11, 7.4D-23, r^2= 1.0D+02 + 306 1.447306 31 C s 320 -1.447306 32 C s + 542 1.447306 53 C s 556 -1.447306 54 C s + 234 1.220481 24 C py 248 1.220481 25 C py + 618 1.220481 60 C py 632 1.220481 61 C py + 424 -1.201290 42 C s 438 1.201290 43 C s + + Vector 853 Occ=0.000000D+00 E= 3.359774D+00 Symmetry=b1g + MO Center= 3.5D-08, -3.2D-10, 4.7D-14, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186961 11 N py 762 0.186961 74 N py - - Vector 163 Occ=2.000000D+00 E=-4.698674D-01 Symmetry=b1g - MO Center= -2.4D-11, 5.4D-11, -1.8D-25, r^2= 1.0D+02 + 278 1.563664 29 C s 292 -1.563664 30 C s + 570 -1.563664 55 C s 584 1.563664 56 C s + 340 -1.402463 35 C py 354 -1.402463 36 C py + 512 1.402463 49 C py 526 1.402463 50 C py + 306 -1.301033 31 C s 320 1.301033 32 C s + + Vector 854 Occ=0.000000D+00 E= 3.409838D+00 Symmetry=b2u + MO Center= -1.9D-11, 3.4D-10, 1.9D-14, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.186958 11 N py 762 -0.186958 74 N py - - Vector 164 Occ=2.000000D+00 E=-4.642224D-01 Symmetry=au - MO Center= -2.2D-16, -2.9D-12, -6.0D-15, r^2= 2.2D+01 + 338 1.582310 35 C s 352 -1.582310 36 C s + 510 1.582310 49 C s 524 -1.582310 50 C s + 307 -1.380526 31 C px 321 1.380526 32 C px + 543 1.380526 53 C px 557 -1.380526 54 C px + 266 1.031166 28 N py 600 1.031166 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.444208D+00 Symmetry=ag + MO Center= -4.1D-07, 3.2D-09, 1.7D-13, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.198885 37 N pz 379 -0.198885 38 N pz - 481 -0.198885 47 N pz 495 0.198885 48 N pz - - Vector 165 Occ=2.000000D+00 E=-4.592254D-01 Symmetry=b1g - MO Center= 3.3D-11, -6.9D-12, 4.7D-24, r^2= 1.2D+02 + 278 1.126626 29 C s 292 1.126626 30 C s + 570 1.126626 55 C s 584 1.126626 56 C s + 306 -0.848356 31 C s 320 -0.848356 32 C s + 542 -0.848356 53 C s 556 -0.848356 54 C s + 232 -0.830160 24 C s 246 -0.830160 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.444475D+00 Symmetry=b3u + MO Center= 4.2D-07, 4.8D-12, -2.4D-14, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173551 3 C px 21 -0.173551 4 C px - 835 0.173551 81 C px 849 -0.173551 82 C px - - Vector 166 Occ=2.000000D+00 E=-4.592253D-01 Symmetry=b2u - MO Center= -2.3D-13, -7.0D-12, -2.0D-24, r^2= 1.2D+02 + 278 1.124911 29 C s 292 1.124911 30 C s + 570 -1.124911 55 C s 584 -1.124911 56 C s + 232 -0.836992 24 C s 246 -0.836992 25 C s + 616 0.836992 60 C s 630 0.836992 61 C s + 306 -0.824314 31 C s 320 -0.824314 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.446783D+00 Symmetry=b1g + MO Center= -1.2D-08, 2.1D-09, -1.2D-14, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.173547 3 C px 21 -0.173547 4 C px - 835 -0.173547 81 C px 849 0.173547 82 C px - - Vector 167 Occ=2.000000D+00 E=-4.378957D-01 Symmetry=b3g - MO Center= 4.4D-16, -4.5D-11, -2.0D-14, r^2= 6.5D+01 + 70 1.475013 9 C s 84 -1.475013 10 C s + 778 -1.475013 75 C s 792 1.475013 76 C s + 43 -1.300534 7 C px 57 1.300534 8 C px + 807 -1.300534 77 C px 821 1.300534 78 C px + 100 -1.170399 11 N py 766 1.170399 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.459660D+00 Symmetry=ag + MO Center= 1.9D-10, -1.6D-10, 8.1D-14, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.127617 9 C pz 83 -0.127617 10 C pz - 777 0.127617 75 C pz 791 -0.127617 76 C pz - 277 -0.123002 29 C pz 291 0.123002 30 C pz - 569 -0.123002 55 C pz 583 0.123002 56 C pz - - Vector 168 Occ=2.000000D+00 E=-4.336212D-01 Symmetry=b1g - MO Center= -1.0D-10, -3.0D-12, 4.5D-23, r^2= 1.0D+01 + 118 1.123787 14 C py 132 -1.123787 15 C py + 734 1.123787 70 C py 748 -1.123787 71 C py + 177 1.093807 20 N px 191 1.093807 21 N px + 234 -1.088712 24 C py 248 1.088712 25 C py + 618 -1.088712 60 C py 632 1.088712 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.459778D+00 Symmetry=b3u + MO Center= -1.1D-08, -1.7D-09, 1.6D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.272082 37 N py 378 0.272082 38 N py - 480 -0.272082 47 N py 494 -0.272082 48 N py - 368 0.201781 37 N py 382 0.201781 38 N py - 484 -0.201781 47 N py 498 -0.201781 48 N py - - Vector 169 Occ=2.000000D+00 E=-4.315972D-01 Symmetry=au - MO Center= -8.9D-16, 8.0D-13, -2.1D-14, r^2= 6.4D+01 + 118 1.121044 14 C py 132 -1.121044 15 C py + 734 -1.121044 70 C py 748 1.121044 71 C py + 177 1.092098 20 N px 191 1.092098 21 N px + 673 1.092098 64 N px 687 1.092098 65 N px + 234 -1.079282 24 C py 248 1.079282 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472937D+00 Symmetry=b2u + MO Center= 1.3D-08, -2.4D-09, 8.6D-14, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 365 0.133921 37 N pz 379 -0.133921 38 N pz - 481 -0.133921 47 N pz 495 0.133921 48 N pz - 69 0.131479 9 C pz 83 -0.131479 10 C pz - 777 -0.131479 75 C pz 791 0.131479 76 C pz - - Vector 170 Occ=2.000000D+00 E=-4.310477D-01 Symmetry=b2u - MO Center= 6.9D-15, -7.0D-14, 9.6D-22, r^2= 1.0D+01 + 70 1.514722 9 C s 84 -1.514722 10 C s + 778 1.514722 75 C s 792 -1.514722 76 C s + 43 -1.273795 7 C px 57 1.273795 8 C px + 807 1.273795 77 C px 821 -1.273795 78 C px + 100 -1.101241 11 N py 766 -1.101241 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.511284D+00 Symmetry=b1g + MO Center= -1.2D-09, -2.5D-11, 1.3D-13, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 364 0.273687 37 N py 378 0.273687 38 N py - 480 0.273687 47 N py 494 0.273687 48 N py - 368 0.199291 37 N py 382 0.199291 38 N py - 484 0.199291 47 N py 498 0.199291 48 N py - - Vector 171 Occ=2.000000D+00 E=-4.229633D-01 Symmetry=b1u - MO Center= -2.9D-12, -3.5D-18, -1.3D-13, r^2= 2.2D+01 + 396 -1.593956 39 C py 410 -1.593956 40 C py + 456 1.593956 45 C py 470 1.593956 46 C py + 307 1.551280 31 C px 321 -1.551280 32 C px + 543 1.551280 53 C px 557 -1.551280 54 C px + 266 -1.253407 28 N py 600 1.253407 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.558495D+00 Symmetry=b2u + MO Center= 2.7D-10, -3.0D-10, 6.8D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 337 -0.160682 35 C pz 351 -0.160682 36 C pz - 509 -0.160682 49 C pz 523 -0.160682 50 C pz - - Vector 172 Occ=2.000000D+00 E=-3.973253D-01 Symmetry=ag - MO Center= -2.9D-11, 3.1D-11, -7.1D-14, r^2= 2.9D+01 + ----- ------------ --------------- ----- ------------ --------------- + 394 1.616967 39 C s 408 -1.616967 40 C s + 454 1.616967 45 C s 468 -1.616967 46 C s + 424 -1.585849 42 C s 438 1.585849 43 C s + 339 1.418500 35 C px 353 -1.418500 36 C px + 511 -1.418500 49 C px 525 1.418500 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.623982D+00 Symmetry=b2u + MO Center= 1.7D-09, 1.0D-11, 7.4D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.324053 28 N px 595 -0.324053 57 N px - 265 0.241421 28 N px 599 -0.241421 57 N px - - Vector 173 Occ=2.000000D+00 E=-3.947431D-01 Symmetry=b3u - MO Center= 7.4D-12, -5.9D-13, -2.8D-13, r^2= 2.8D+01 + ----- ------------ --------------- ----- ------------ --------------- + 396 1.535158 39 C py 410 1.535158 40 C py + 456 1.535158 45 C py 470 1.535158 46 C py + 307 -1.267714 31 C px 321 1.267714 32 C px + 543 1.267714 53 C px 557 -1.267714 54 C px + 340 -1.249177 35 C py 354 -1.249177 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.652837D+00 Symmetry=b1g + MO Center= -1.7D-09, 1.9D-11, -9.1D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 261 0.321340 28 N px 595 0.321340 57 N px - 265 0.240636 28 N px 599 0.240636 57 N px - - Vector 174 Occ=2.000000D+00 E=-3.861490D-01 Symmetry=b2g - MO Center= -1.1D-12, 8.8D-17, -3.6D-16, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.144740 14 C pz 129 0.144740 15 C pz - 231 -0.145128 24 C pz 245 -0.145128 25 C pz - 615 0.145128 60 C pz 629 0.145128 61 C pz - 731 -0.144740 70 C pz 745 -0.144740 71 C pz - - Vector 175 Occ=2.000000D+00 E=-3.841178D-01 Symmetry=b3g - MO Center= -1.8D-15, -3.9D-13, 3.8D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.133506 31 C pz 319 -0.133506 32 C pz - 541 0.133506 53 C pz 555 -0.133506 54 C pz - 41 0.129638 7 C pz 55 -0.129638 8 C pz - 805 0.129638 77 C pz 819 -0.129638 78 C pz - 69 0.122899 9 C pz 83 -0.122899 10 C pz - - Vector 176 Occ=2.000000D+00 E=-3.823619D-01 Symmetry=b1u - MO Center= -5.6D-13, -7.4D-18, 1.9D-14, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.160922 28 N pz 597 0.160922 57 N pz - - Vector 177 Occ=2.000000D+00 E=-3.754025D-01 Symmetry=au - MO Center= 4.4D-16, -6.9D-13, 2.7D-14, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.129470 7 C pz 55 -0.129470 8 C pz - 805 -0.129470 77 C pz 819 0.129470 78 C pz - 305 0.128772 31 C pz 319 -0.128772 32 C pz - 541 -0.128772 53 C pz 555 0.128772 54 C pz - 277 0.126747 29 C pz 291 -0.126747 30 C pz - - Vector 178 Occ=2.000000D+00 E=-3.724801D-01 Symmetry=b3u - MO Center= -1.4D-11, -7.4D-13, -2.6D-14, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349197 11 N px 761 0.349197 74 N px - 99 0.252146 11 N px 765 0.252146 74 N px - 98 0.151738 11 N s 764 -0.151738 74 N s - - Vector 179 Occ=2.000000D+00 E=-3.724785D-01 Symmetry=ag - MO Center= -1.0D-11, 3.3D-12, 2.9D-14, r^2= 9.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.349186 11 N px 761 -0.349186 74 N px - 99 0.252088 11 N px 765 -0.252088 74 N px - 98 0.151779 11 N s 764 0.151779 74 N s - - Vector 180 Occ=2.000000D+00 E=-3.697625D-01 Symmetry=b2g - MO Center= 2.2D-12, 1.3D-16, -4.4D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.189361 20 N pz 189 0.189361 21 N pz - 671 -0.189361 64 N pz 685 -0.189361 65 N pz - 143 -0.168973 16 C pz 157 -0.168973 17 C pz - 703 0.168973 68 C pz 717 0.168973 69 C pz - 203 -0.164077 22 C pz 217 -0.164077 23 C pz - - Vector 181 Occ=2.000000D+00 E=-3.692324D-01 Symmetry=b1u - MO Center= 7.5D-15, 8.5D-17, -1.8D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.191772 20 N pz 189 0.191772 21 N pz - 671 0.191772 64 N pz 685 0.191772 65 N pz - 143 -0.171847 16 C pz 157 -0.171847 17 C pz - 703 -0.171847 68 C pz 717 -0.171847 69 C pz - 203 -0.158241 22 C pz 217 -0.158241 23 C pz - - Vector 182 Occ=2.000000D+00 E=-3.683325D-01 Symmetry=b3g - MO Center= 8.9D-16, 6.1D-14, 4.4D-13, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.195966 20 N pz 189 -0.195966 21 N pz - 671 0.195966 64 N pz 685 -0.195966 65 N pz - 143 -0.167745 16 C pz 157 0.167745 17 C pz - 703 -0.167745 68 C pz 717 0.167745 69 C pz - 203 -0.165497 22 C pz 217 0.165497 23 C pz - - Vector 183 Occ=2.000000D+00 E=-3.679802D-01 Symmetry=au - MO Center= 4.8D-11, 2.1D-11, 3.9D-13, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 175 0.206170 20 N pz 189 -0.206170 21 N pz - 671 -0.206170 64 N pz 685 0.206170 65 N pz - 179 0.164042 20 N pz 193 -0.164042 21 N pz - 675 -0.164042 64 N pz 689 0.164042 65 N pz - 143 -0.155917 16 C pz 157 0.155917 17 C pz - - Vector 184 Occ=2.000000D+00 E=-3.480341D-01 Symmetry=b3u - MO Center= 3.6D-11, 1.3D-13, 2.4D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.214295 37 N py 378 -0.214295 38 N py - 480 -0.214295 47 N py 494 0.214295 48 N py - 368 0.170824 37 N py 382 -0.170824 38 N py - 484 -0.170824 47 N py 498 0.170824 48 N py - 336 -0.161322 35 C py 350 0.161322 36 C py - - Vector 185 Occ=2.000000D+00 E=-3.474178D-01 Symmetry=ag - MO Center= 1.7D-12, 1.8D-11, 1.1D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 364 0.211062 37 N py 378 -0.211062 38 N py - 480 0.211062 47 N py 494 -0.211062 48 N py - 368 0.169586 37 N py 382 -0.169586 38 N py - 484 0.169586 47 N py 498 -0.169586 48 N py - 336 -0.154210 35 C py 350 0.154210 36 C py - - Vector 186 Occ=2.000000D+00 E=-3.417027D-01 Symmetry=b2g - MO Center= -2.0D-12, -2.2D-11, 5.9D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 -0.247143 11 N pz 763 0.247143 74 N pz - 9 0.225711 3 C pz 23 0.225711 4 C pz - 837 -0.225711 81 C pz 851 -0.225711 82 C pz - 101 -0.186570 11 N pz 767 0.186570 74 N pz - 13 0.167462 3 C pz 27 0.167462 4 C pz - - Vector 187 Occ=2.000000D+00 E=-3.414248D-01 Symmetry=b1u - MO Center= -5.7D-14, 3.0D-17, 5.1D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.251991 11 N pz 763 0.251991 74 N pz - 9 -0.226726 3 C pz 23 -0.226726 4 C pz - 837 -0.226726 81 C pz 851 -0.226726 82 C pz - 101 0.190081 11 N pz 767 0.190081 74 N pz - 13 -0.168412 3 C pz 27 -0.168412 4 C pz - - Vector 188 Occ=2.000000D+00 E=-3.354362D-01 Symmetry=b2g - MO Center= 8.3D-13, -1.2D-12, 9.4D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 393 0.222362 39 C pz 407 0.222362 40 C pz - 453 -0.222362 45 C pz 467 -0.222362 46 C pz - 337 -0.178039 35 C pz 351 -0.178039 36 C pz - 509 0.178039 49 C pz 523 0.178039 50 C pz - 263 0.174856 28 N pz 597 -0.174856 57 N pz - - Vector 189 Occ=2.000000D+00 E=-3.243879D-01 Symmetry=b3g - MO Center= -4.5D-11, -7.3D-13, -1.8D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 423 0.275350 42 C pz 437 -0.275350 43 C pz - 427 0.209831 42 C pz 441 -0.209831 43 C pz - - Vector 190 Occ=2.000000D+00 E=-2.655072D-01 Symmetry=b1u - MO Center= 1.5D-08, -2.3D-11, -6.1D-13, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.167500 29 C pz 291 0.167500 30 C pz - 569 0.167500 55 C pz 583 0.167500 56 C pz - 263 -0.160146 28 N pz 597 -0.160146 57 N pz - 69 0.155301 9 C pz 83 0.155301 10 C pz - 777 0.155301 75 C pz 791 0.155301 76 C pz - - Vector 191 Occ=2.000000D+00 E=-2.651147D-01 Symmetry=b2g - MO Center= -1.5D-08, -7.6D-13, 4.4D-14, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.168432 29 C pz 291 0.168432 30 C pz - 569 -0.168432 55 C pz 583 -0.168432 56 C pz - 69 0.156044 9 C pz 83 0.156044 10 C pz - 777 -0.156044 75 C pz 791 -0.156044 76 C pz - 263 -0.150698 28 N pz 597 0.150698 57 N pz - - Vector 192 Occ=2.000000D+00 E=-2.620326D-01 Symmetry=au - MO Center= -8.9D-16, -2.0D-13, -3.2D-15, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.147512 7 C pz 55 -0.147512 8 C pz - 805 -0.147512 77 C pz 819 0.147512 78 C pz - 115 -0.142035 14 C pz 129 0.142035 15 C pz - 731 0.142035 70 C pz 745 -0.142035 71 C pz - 305 -0.138030 31 C pz 319 0.138030 32 C pz - - Vector 193 Occ=2.000000D+00 E=-2.547596D-01 Symmetry=b3g - MO Center= 1.1D-13, 1.4D-11, 8.6D-15, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.139672 7 C pz 55 -0.139672 8 C pz - 805 0.139672 77 C pz 819 -0.139672 78 C pz - 115 -0.137521 14 C pz 129 0.137521 15 C pz - 305 -0.137459 31 C pz 319 0.137459 32 C pz - 541 -0.137459 53 C pz 555 0.137459 54 C pz - - Vector 194 Occ=0.000000D+00 E=-5.490469D-02 Symmetry=b1u - MO Center= -1.7D-13, 6.8D-17, 4.6D-15, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.185986 28 N pz 597 0.185986 57 N pz - 267 0.184563 28 N pz 601 0.184563 57 N pz - 365 0.151769 37 N pz 379 0.151769 38 N pz - 481 0.151769 47 N pz 495 0.151769 48 N pz - - Vector 195 Occ=0.000000D+00 E=-4.283190D-02 Symmetry=b2g - MO Center= 2.3D-11, -2.3D-14, 2.4D-16, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 263 0.148903 28 N pz 267 0.149642 28 N pz - 597 -0.148903 57 N pz 601 -0.149642 57 N pz - 73 0.143779 9 C pz 87 0.143779 10 C pz - 781 -0.143779 75 C pz 795 -0.143779 76 C pz - 69 0.140674 9 C pz 83 0.140674 10 C pz - - Vector 196 Occ=0.000000D+00 E=-3.947881D-02 Symmetry=au - MO Center= -1.3D-15, -1.2D-14, 2.4D-14, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.124033 20 N pz 193 -0.124033 21 N pz - 675 -0.124033 64 N pz 689 0.124033 65 N pz - 305 0.120669 31 C pz 319 -0.120669 32 C pz - 541 -0.120669 53 C pz 555 0.120669 54 C pz - 309 0.115667 31 C pz 323 -0.115667 32 C pz - - Vector 197 Occ=0.000000D+00 E=-3.038137D-02 Symmetry=b3g - MO Center= -2.2D-10, 8.0D-11, -4.8D-12, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 305 0.137361 31 C pz 309 0.136934 31 C pz - 319 -0.137361 32 C pz 323 -0.136934 32 C pz - 541 0.137361 53 C pz 545 0.136934 53 C pz - 555 -0.137361 54 C pz 559 -0.136934 54 C pz - 179 0.130547 20 N pz 193 -0.130547 21 N pz - - Vector 198 Occ=0.000000D+00 E=-2.744198D-02 Symmetry=b1u - MO Center= 5.1D-10, -8.2D-11, -6.4D-13, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 -0.152969 42 C pz 441 -0.152969 43 C pz - - Vector 199 Occ=0.000000D+00 E= 2.097448D-02 Symmetry=b2g - MO Center= -5.0D-10, 1.6D-14, 4.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 369 0.265890 37 N pz 383 0.265890 38 N pz - 485 -0.265890 47 N pz 499 -0.265890 48 N pz - 365 0.249501 37 N pz 379 0.249501 38 N pz - 481 -0.249501 47 N pz 495 -0.249501 48 N pz - - Vector 200 Occ=0.000000D+00 E= 3.751690D-02 Symmetry=au - MO Center= 2.2D-10, -1.9D-14, -3.2D-15, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.197454 39 C pz 411 -0.197454 40 C pz - 457 -0.197454 45 C pz 471 0.197454 46 C pz - 393 0.173635 39 C pz 407 -0.173635 40 C pz - 453 -0.173635 45 C pz 467 0.173635 46 C pz - 341 -0.162901 35 C pz 355 0.162901 36 C pz - - Vector 201 Occ=0.000000D+00 E= 5.771739D-02 Symmetry=b3g - MO Center= -5.0D-12, 4.0D-11, -2.0D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.163764 22 C pz 221 0.163764 23 C pz - 647 -0.163764 62 C pz 661 0.163764 63 C pz - 147 0.154433 16 C pz 161 -0.154433 17 C pz - 707 0.154433 68 C pz 721 -0.154433 69 C pz - 13 0.151856 3 C pz 27 -0.151856 4 C pz - - Vector 202 Occ=0.000000D+00 E= 8.932063D-02 Symmetry=au - MO Center= 2.7D-13, 3.1D-14, 2.7D-15, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.247829 39 C pz 411 -0.247829 40 C pz - 457 -0.247829 45 C pz 471 0.247829 46 C pz - 393 0.207747 39 C pz 407 -0.207747 40 C pz - 453 -0.207747 45 C pz 467 0.207747 46 C pz - 309 0.173437 31 C pz 323 -0.173437 32 C pz - - Vector 203 Occ=0.000000D+00 E= 9.264945D-02 Symmetry=b1u - MO Center= -1.3D-13, -1.5D-12, -3.3D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 427 0.451400 42 C pz 441 0.451400 43 C pz - 423 0.296351 42 C pz 437 0.296351 43 C pz - 397 -0.272185 39 C pz 411 -0.272185 40 C pz - 457 -0.272185 45 C pz 471 -0.272185 46 C pz - 393 -0.191294 39 C pz 407 -0.191294 40 C pz - - Vector 204 Occ=0.000000D+00 E= 1.256224D-01 Symmetry=b1u - MO Center= 4.3D-08, -1.5D-10, -1.3D-12, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.204408 24 C pz 249 0.204408 25 C pz - 619 0.204408 60 C pz 633 0.204408 61 C pz - 119 0.202617 14 C pz 133 0.202617 15 C pz - 735 0.202617 70 C pz 749 0.202617 71 C pz - 179 -0.194119 20 N pz 193 -0.194119 21 N pz - - Vector 205 Occ=0.000000D+00 E= 1.258233D-01 Symmetry=b2g - MO Center= -4.3D-08, 1.4D-12, 4.2D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.204460 14 C pz 133 0.204460 15 C pz - 235 0.205305 24 C pz 249 0.205305 25 C pz - 619 -0.205305 60 C pz 633 -0.205305 61 C pz - 735 -0.204460 70 C pz 749 -0.204460 71 C pz - 179 -0.195343 20 N pz 193 -0.195343 21 N pz - - Vector 206 Occ=0.000000D+00 E= 1.533064D-01 Symmetry=b1u - MO Center= 2.9D-10, -5.4D-10, -1.3D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.293031 22 C pz 221 -0.293031 23 C pz - 647 -0.293031 62 C pz 661 -0.293031 63 C pz - 147 0.290922 16 C pz 161 0.290922 17 C pz - 707 0.290922 68 C pz 721 0.290922 69 C pz - 143 0.170878 16 C pz 157 0.170878 17 C pz - - Vector 207 Occ=0.000000D+00 E= 1.534866D-01 Symmetry=b2g - MO Center= -2.6D-10, -1.5D-10, -1.9D-13, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 -0.294221 22 C pz 221 -0.294221 23 C pz - 647 0.294221 62 C pz 661 0.294221 63 C pz - 147 0.290395 16 C pz 161 0.290395 17 C pz - 707 -0.290395 68 C pz 721 -0.290395 69 C pz - 203 -0.171838 22 C pz 217 -0.171838 23 C pz - - Vector 208 Occ=0.000000D+00 E= 1.537364D-01 Symmetry=b3g - MO Center= 7.5D-14, 4.6D-10, 5.2D-14, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.321205 3 C pz 27 -0.321205 4 C pz - 841 0.321205 81 C pz 855 -0.321205 82 C pz - 9 0.192962 3 C pz 23 -0.192962 4 C pz - 837 0.192962 81 C pz 851 -0.192962 82 C pz - 119 0.177319 14 C pz 133 -0.177319 15 C pz - - Vector 209 Occ=0.000000D+00 E= 1.587676D-01 Symmetry=au - MO Center= -1.3D-12, 2.4D-12, 1.3D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.358436 3 C pz 27 -0.358436 4 C pz - 841 -0.358436 81 C pz 855 0.358436 82 C pz - 9 0.214072 3 C pz 23 -0.214072 4 C pz - 837 -0.214072 81 C pz 851 0.214072 82 C pz - 147 -0.202087 16 C pz 161 0.202087 17 C pz - - Vector 210 Occ=0.000000D+00 E= 1.694954D-01 Symmetry=b3g - MO Center= -8.4D-13, 8.2D-11, 2.7D-14, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 207 0.251090 22 C pz 221 -0.251090 23 C pz - 647 0.251090 62 C pz 661 -0.251090 63 C pz - 147 -0.219414 16 C pz 161 0.219414 17 C pz - 707 -0.219414 68 C pz 721 0.219414 69 C pz - 341 -0.215763 35 C pz 355 0.215763 36 C pz - - Vector 211 Occ=0.000000D+00 E= 1.774549D-01 Symmetry=ag - MO Center= -6.6D-13, -8.1D-12, -5.0D-14, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.483791 18 H s 170 0.483791 19 H s - 696 0.483791 66 H s 698 0.483791 67 H s - 34 0.352980 5 H s 36 0.352980 6 H s - 830 0.352980 79 H s 832 0.352980 80 H s - 176 -0.334626 20 N s 190 -0.334626 21 N s - - Vector 212 Occ=0.000000D+00 E= 1.775201D-01 Symmetry=b3u - MO Center= -7.6D-13, -2.1D-13, 5.9D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.480146 18 H s 170 0.480146 19 H s - 696 -0.480146 66 H s 698 -0.480146 67 H s - 34 0.355967 5 H s 36 0.355967 6 H s - 830 -0.355967 79 H s 832 -0.355967 80 H s - 176 -0.332841 20 N s 190 -0.332841 21 N s - - Vector 213 Occ=0.000000D+00 E= 1.912841D-01 Symmetry=au - MO Center= 2.4D-12, 1.1D-10, 1.5D-14, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 235 0.328827 24 C pz 249 -0.328827 25 C pz - 619 -0.328827 60 C pz 633 0.328827 61 C pz - 207 -0.289111 22 C pz 221 0.289111 23 C pz - 647 0.289111 62 C pz 661 -0.289111 63 C pz - 281 -0.261786 29 C pz 295 0.261786 30 C pz - - Vector 214 Occ=0.000000D+00 E= 1.955541D-01 Symmetry=ag - MO Center= -6.6D-13, 2.6D-12, -4.6D-13, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.461393 5 H s 36 0.461393 6 H s - 830 0.461393 79 H s 832 0.461393 80 H s - 418 -0.440594 41 H s 448 -0.440594 44 H s - 168 -0.414688 18 H s 170 -0.414688 19 H s - 696 -0.414688 66 H s 698 -0.414688 67 H s - - Vector 215 Occ=0.000000D+00 E= 1.983275D-01 Symmetry=b3u - MO Center= -9.1D-13, 2.0D-13, 7.8D-14, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.583509 5 H s 36 0.583509 6 H s - 830 -0.583509 79 H s 832 -0.583509 80 H s - 168 -0.470439 18 H s 170 -0.470439 19 H s - 696 0.470439 66 H s 698 0.470439 67 H s - 70 -0.443986 9 C s 84 -0.443986 10 C s - - Vector 216 Occ=0.000000D+00 E= 1.993938D-01 Symmetry=b2u - MO Center= 1.3D-15, 1.5D-12, 6.6D-14, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.508194 5 H s 36 -0.508194 6 H s - 830 0.508194 79 H s 832 -0.508194 80 H s - 330 0.485126 33 H s 332 -0.485126 34 H s - 534 0.485126 51 H s 536 -0.485126 52 H s - 108 0.448374 12 H s 110 -0.448374 13 H s - - Vector 217 Occ=0.000000D+00 E= 1.995344D-01 Symmetry=b1g - MO Center= -1.7D-13, 8.5D-13, 3.4D-15, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.512440 5 H s 36 -0.512440 6 H s - 830 -0.512440 79 H s 832 0.512440 80 H s - 330 0.480389 33 H s 332 -0.480389 34 H s - 534 -0.480389 51 H s 536 0.480389 52 H s - 108 0.451756 12 H s 110 -0.451756 13 H s - - Vector 218 Occ=0.000000D+00 E= 2.057926D-01 Symmetry=ag - MO Center= 2.2D-12, -2.4D-12, -1.9D-13, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.666072 41 H s 448 0.666072 44 H s - 34 0.467481 5 H s 36 0.467481 6 H s - 830 0.467481 79 H s 832 0.467481 80 H s - 424 -0.425837 42 C s 438 -0.425837 43 C s - 330 -0.419811 33 H s 332 -0.419811 34 H s - - Vector 219 Occ=0.000000D+00 E= 2.107590D-01 Symmetry=b3g - MO Center= 2.4D-09, 4.6D-10, 1.0D-12, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.236771 29 C pz 295 -0.236771 30 C pz - 573 0.236771 55 C pz 587 -0.236771 56 C pz - 235 -0.213519 24 C pz 249 0.213519 25 C pz - 619 -0.213519 60 C pz 633 0.213519 61 C pz - 309 -0.210460 31 C pz 323 0.210460 32 C pz - - Vector 220 Occ=0.000000D+00 E= 2.116979D-01 Symmetry=b3u - MO Center= 3.1D-12, -2.2D-15, 2.3D-13, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 330 0.735938 33 H s 332 0.735938 34 H s - 534 -0.735938 51 H s 536 -0.735938 52 H s - 279 -0.400114 29 C px 293 -0.400114 30 C px - 571 -0.400114 55 C px 585 -0.400114 56 C px - 256 0.392981 26 H s 258 0.392981 27 H s - - Vector 221 Occ=0.000000D+00 E= 2.184294D-01 Symmetry=ag - MO Center= 5.0D-13, 1.4D-12, 1.0D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.869877 41 H s 448 0.869877 44 H s - 330 0.524095 33 H s 332 0.524095 34 H s - 534 0.524095 51 H s 536 0.524095 52 H s - 424 -0.494817 42 C s 438 -0.494817 43 C s - 426 0.479417 42 C py 440 -0.479417 43 C py - - Vector 222 Occ=0.000000D+00 E= 2.188169D-01 Symmetry=au - MO Center= -2.1D-09, 2.5D-11, 1.2D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.335149 9 C pz 87 -0.335149 10 C pz - 781 -0.335149 75 C pz 795 0.335149 76 C pz - 119 -0.310260 14 C pz 133 0.310260 15 C pz - 735 0.310260 70 C pz 749 -0.310260 71 C pz - 45 -0.299580 7 C pz 59 0.299580 8 C pz - - Vector 223 Occ=0.000000D+00 E= 2.226966D-01 Symmetry=b3g - MO Center= -6.5D-14, 4.7D-11, 4.6D-13, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.270094 9 C pz 87 -0.270094 10 C pz - 781 0.270094 75 C pz 795 -0.270094 76 C pz - 119 -0.257711 14 C pz 133 0.257711 15 C pz - 735 -0.257711 70 C pz 749 0.257711 71 C pz - 45 -0.234046 7 C pz 59 0.234046 8 C pz - - Vector 224 Occ=0.000000D+00 E= 2.260511D-01 Symmetry=b2u - MO Center= -3.9D-13, 1.2D-13, -1.4D-12, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 0.942351 41 H s 448 -0.942351 44 H s - 426 0.915381 42 C py 440 0.915381 43 C py - 395 -0.588667 39 C px 409 0.588667 40 C px - 455 0.588667 45 C px 469 -0.588667 46 C px - 34 -0.579725 5 H s 36 0.579725 6 H s - - Vector 225 Occ=0.000000D+00 E= 2.278803D-01 Symmetry=b1g - MO Center= 4.4D-13, 1.4D-12, 1.9D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.698633 5 H s 36 -0.698633 6 H s - 830 -0.698633 79 H s 832 0.698633 80 H s - 330 -0.569861 33 H s 332 0.569861 34 H s - 534 0.569861 51 H s 536 -0.569861 52 H s - 256 -0.470315 26 H s 258 0.470315 27 H s - - Vector 226 Occ=0.000000D+00 E= 2.310886D-01 Symmetry=b2u - MO Center= 1.9D-13, -3.7D-13, 7.3D-13, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 418 1.341511 41 H s 448 -1.341511 44 H s - 426 1.267518 42 C py 440 1.267518 43 C py - 395 -0.751543 39 C px 409 0.751543 40 C px - 455 0.751543 45 C px 469 -0.751543 46 C px - 394 -0.610029 39 C s 408 0.610029 40 C s - - Vector 227 Occ=0.000000D+00 E= 2.343208D-01 Symmetry=b1u - MO Center= -1.0D-12, -2.8D-10, -4.5D-14, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.359549 7 C pz 59 0.359549 8 C pz - 809 0.359549 77 C pz 823 0.359549 78 C pz - 73 -0.335891 9 C pz 87 -0.335891 10 C pz - 781 -0.335891 75 C pz 795 -0.335891 76 C pz - 101 -0.311345 11 N pz 767 -0.311345 74 N pz - - Vector 228 Occ=0.000000D+00 E= 2.343456D-01 Symmetry=b2g - MO Center= 1.2D-11, -1.0D-13, -1.8D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.362054 7 C pz 59 0.362054 8 C pz - 809 -0.362054 77 C pz 823 -0.362054 78 C pz - 73 -0.338678 9 C pz 87 -0.338678 10 C pz - 781 0.338678 75 C pz 795 0.338678 76 C pz - 101 -0.313584 11 N pz 767 0.313584 74 N pz - - Vector 229 Occ=0.000000D+00 E= 2.351938D-01 Symmetry=b3u - MO Center= 1.4D-12, 2.5D-14, -1.4D-15, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.703926 12 H s 110 0.703926 13 H s - 756 -0.703926 72 H s 758 -0.703926 73 H s - 2 -0.609526 1 H s 4 -0.609526 2 H s - 862 0.609526 83 H s 864 0.609526 84 H s - 144 -0.538173 16 C s 158 -0.538173 17 C s - - Vector 230 Occ=0.000000D+00 E= 2.355738D-01 Symmetry=ag - MO Center= -4.9D-13, -4.1D-12, -1.6D-14, r^2= 1.2D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.707482 12 H s 110 0.707482 13 H s - 756 0.707482 72 H s 758 0.707482 73 H s - 2 -0.601884 1 H s 4 -0.601884 2 H s - 862 -0.601884 83 H s 864 -0.601884 84 H s - 144 -0.549614 16 C s 158 -0.549614 17 C s - - Vector 231 Occ=0.000000D+00 E= 2.367229D-01 Symmetry=b1g - MO Center= 8.2D-12, -3.9D-12, -3.2D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.682731 12 H s 110 -0.682731 13 H s - 756 -0.682731 72 H s 758 0.682731 73 H s - 144 -0.579694 16 C s 158 0.579694 17 C s - 704 0.579694 68 C s 718 -0.579694 69 C s - 330 -0.553552 33 H s 332 0.553552 34 H s - - Vector 232 Occ=0.000000D+00 E= 2.367838D-01 Symmetry=b1u - MO Center= 2.2D-12, -1.1D-10, -7.7D-14, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.352060 31 C pz 323 -0.352060 32 C pz - 545 -0.352060 53 C pz 559 -0.352060 54 C pz - 281 0.337410 29 C pz 295 0.337410 30 C pz - 573 0.337410 55 C pz 587 0.337410 56 C pz - 267 0.298052 28 N pz 601 0.298052 57 N pz - - Vector 233 Occ=0.000000D+00 E= 2.372023D-01 Symmetry=b2u - MO Center= -1.4D-13, -9.5D-13, 1.1D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.658998 12 H s 110 -0.658998 13 H s - 756 0.658998 72 H s 758 -0.658998 73 H s - 144 -0.553645 16 C s 158 0.553645 17 C s - 704 -0.553645 68 C s 718 0.553645 69 C s - 330 -0.546630 33 H s 332 0.546630 34 H s - - Vector 234 Occ=0.000000D+00 E= 2.372036D-01 Symmetry=b2g - MO Center= 1.3D-11, 2.5D-13, -3.7D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 -0.355483 31 C pz 323 -0.355483 32 C pz - 545 0.355483 53 C pz 559 0.355483 54 C pz - 281 0.338802 29 C pz 295 0.338802 30 C pz - 573 -0.338802 55 C pz 587 -0.338802 56 C pz - 267 0.300476 28 N pz 601 -0.300476 57 N pz - - Vector 235 Occ=0.000000D+00 E= 2.541793D-01 Symmetry=b3u - MO Center= 1.8D-12, 8.2D-15, 1.1D-13, r^2= 9.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.789962 26 H s 258 0.789962 27 H s - 608 -0.789962 58 H s 610 -0.789962 59 H s - 204 -0.587606 22 C s 218 -0.587606 23 C s - 644 0.587606 62 C s 658 0.587606 63 C s - 2 0.483505 1 H s 4 0.483505 2 H s - - Vector 236 Occ=0.000000D+00 E= 2.545756D-01 Symmetry=ag - MO Center= 1.5D-12, 2.5D-12, 1.0D-13, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.777068 26 H s 258 0.777068 27 H s - 608 0.777068 58 H s 610 0.777068 59 H s - 204 -0.600610 22 C s 218 -0.600610 23 C s - 644 -0.600610 62 C s 658 -0.600610 63 C s - 2 0.487523 1 H s 4 0.487523 2 H s - - Vector 237 Occ=0.000000D+00 E= 2.603263D-01 Symmetry=au - MO Center= -3.3D-10, 1.9D-13, 5.6D-16, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 341 0.410296 35 C pz 355 -0.410296 36 C pz - 513 -0.410296 49 C pz 527 0.410296 50 C pz - 369 -0.264058 37 N pz 383 0.264058 38 N pz - 485 0.264058 47 N pz 499 -0.264058 48 N pz - 309 -0.255936 31 C pz 323 0.255936 32 C pz - - Vector 238 Occ=0.000000D+00 E= 2.608586D-01 Symmetry=b2u - MO Center= 4.5D-14, -5.1D-13, 1.0D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 256 0.750920 26 H s 258 -0.750920 27 H s - 608 0.750920 58 H s 610 -0.750920 59 H s - 2 0.730891 1 H s 4 -0.730891 2 H s - 862 0.730891 83 H s 864 -0.730891 84 H s - 11 0.540649 3 C px 25 -0.540649 4 C px - - Vector 239 Occ=0.000000D+00 E= 2.611463D-01 Symmetry=b1g - MO Center= -1.9D-13, 6.0D-13, -3.0D-14, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.745432 1 H s 4 -0.745432 2 H s - 256 0.747545 26 H s 258 -0.747545 27 H s - 608 -0.747545 58 H s 610 0.747545 59 H s - 862 -0.745432 83 H s 864 0.745432 84 H s - 11 0.547273 3 C px 25 -0.547273 4 C px - - Vector 240 Occ=0.000000D+00 E= 2.669795D-01 Symmetry=b3u - MO Center= -1.1D-11, 3.1D-15, 3.1D-13, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.811952 12 H s 110 0.811952 13 H s - 756 -0.811952 72 H s 758 -0.811952 73 H s - 256 -0.556966 26 H s 258 -0.556966 27 H s - 608 0.556966 58 H s 610 0.556966 59 H s - 10 -0.530964 3 C s 24 -0.530964 4 C s - - Vector 241 Occ=0.000000D+00 E= 2.672692D-01 Symmetry=ag - MO Center= -8.2D-12, 1.1D-11, 3.8D-13, r^2= 1.1D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.802030 12 H s 110 0.802030 13 H s - 756 0.802030 72 H s 758 0.802030 73 H s - 256 -0.623547 26 H s 258 -0.623547 27 H s - 608 -0.623547 58 H s 610 -0.623547 59 H s - 10 -0.514970 3 C s 24 -0.514970 4 C s - - Vector 242 Occ=0.000000D+00 E= 2.683481D-01 Symmetry=b3u - MO Center= -2.9D-12, -1.2D-14, -4.4D-14, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 0.869544 37 N s 380 0.869544 38 N s - 482 -0.869544 47 N s 496 -0.869544 48 N s - 232 -0.622729 24 C s 246 -0.622729 25 C s - 616 0.622729 60 C s 630 0.622729 61 C s - 339 -0.494436 35 C px 353 -0.494436 36 C px - - Vector 243 Occ=0.000000D+00 E= 2.730483D-01 Symmetry=b2u - MO Center= -2.2D-14, 1.0D-12, -3.2D-14, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.811853 1 H s 4 -0.811853 2 H s - 862 0.811853 83 H s 864 -0.811853 84 H s - 12 0.534233 3 C py 26 0.534233 4 C py - 840 0.534233 81 C py 854 0.534233 82 C py - 108 0.529531 12 H s 110 -0.529531 13 H s - - Vector 244 Occ=0.000000D+00 E= 2.731903D-01 Symmetry=b1g - MO Center= 4.9D-12, 3.7D-13, -2.1D-14, r^2= 1.3D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.797985 1 H s 4 -0.797985 2 H s - 862 -0.797985 83 H s 864 0.797985 84 H s - 108 0.541341 12 H s 110 -0.541341 13 H s - 756 -0.541341 72 H s 758 0.541341 73 H s - 12 0.532630 3 C py 26 0.532630 4 C py - - Vector 245 Occ=0.000000D+00 E= 2.831019D-01 Symmetry=ag - MO Center= 1.7D-12, 4.2D-13, 1.7D-12, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.012511 37 N s 380 1.012511 38 N s - 482 1.012511 47 N s 496 1.012511 48 N s - 232 -0.772515 24 C s 246 -0.772515 25 C s - 616 -0.772515 60 C s 630 -0.772515 61 C s - 418 -0.757072 41 H s 448 -0.757072 44 H s - - Vector 246 Occ=0.000000D+00 E= 2.956191D-01 Symmetry=b1g - MO Center= -2.1D-12, -3.1D-12, -1.3D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.819415 24 C s 246 -0.819415 25 C s - 616 -0.819415 60 C s 630 0.819415 61 C s - 394 0.754552 39 C s 408 -0.754552 40 C s - 454 -0.754552 45 C s 468 0.754552 46 C s - 116 0.745752 14 C s 130 -0.745752 15 C s - - Vector 247 Occ=0.000000D+00 E= 2.965858D-01 Symmetry=b2u - MO Center= 1.9D-14, -6.9D-13, 5.4D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.837171 14 C s 130 -0.837171 15 C s - 732 0.837171 70 C s 746 -0.837171 71 C s - 232 0.770964 24 C s 246 -0.770964 25 C s - 616 0.770964 60 C s 630 -0.770964 61 C s - 306 -0.645707 31 C s 320 0.645707 32 C s - - Vector 248 Occ=0.000000D+00 E= 3.023719D-01 Symmetry=b3g - MO Center= -5.0D-15, 5.5D-13, -4.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 397 0.470226 39 C pz 411 -0.470226 40 C pz - 457 0.470226 45 C pz 471 -0.470226 46 C pz - 427 -0.464633 42 C pz 441 0.464633 43 C pz - 393 0.301101 39 C pz 407 -0.301101 40 C pz - 453 0.301101 45 C pz 467 -0.301101 46 C pz - - Vector 249 Occ=0.000000D+00 E= 3.050450D-01 Symmetry=b3u - MO Center= -3.7D-13, -1.5D-13, -1.3D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.092475 7 C s 56 1.092475 8 C s - 806 -1.092475 77 C s 820 -1.092475 78 C s - 116 -0.964880 14 C s 130 -0.964880 15 C s - 732 0.964880 70 C s 746 0.964880 71 C s - 145 -0.569395 16 C px 159 -0.569395 17 C px - - Vector 250 Occ=0.000000D+00 E= 3.057952D-01 Symmetry=ag - MO Center= -1.1D-12, 4.0D-13, 1.5D-12, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.127863 7 C s 56 1.127863 8 C s - 806 1.127863 77 C s 820 1.127863 78 C s - 116 -1.030656 14 C s 130 -1.030656 15 C s - 732 -1.030656 70 C s 746 -1.030656 71 C s - 72 -0.570070 9 C py 86 0.570070 10 C py - - Vector 251 Occ=0.000000D+00 E= 3.087737D-01 Symmetry=b1g - MO Center= 3.5D-12, 6.2D-13, 3.6D-15, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.917585 14 C s 130 -0.917585 15 C s - 732 -0.917585 70 C s 746 0.917585 71 C s - 394 -0.807123 39 C s 408 0.807123 40 C s - 454 0.807123 45 C s 468 -0.807123 46 C s - 425 -0.635634 42 C px 439 0.635634 43 C px - - Vector 252 Occ=0.000000D+00 E= 3.117038D-01 Symmetry=b2u - MO Center= 1.3D-13, -5.9D-13, 1.1D-14, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 0.850328 24 C s 246 -0.850328 25 C s - 616 0.850328 60 C s 630 -0.850328 61 C s - 116 -0.751352 14 C s 130 0.751352 15 C s - 732 -0.751352 70 C s 746 0.751352 71 C s - 205 -0.656958 22 C px 219 0.656958 23 C px - - Vector 253 Occ=0.000000D+00 E= 3.131435D-01 Symmetry=b3u - MO Center= -1.5D-12, -1.9D-14, 1.6D-13, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.758720 31 C s 320 0.758720 32 C s - 542 -0.758720 53 C s 556 -0.758720 54 C s - 232 -0.645739 24 C s 246 -0.645739 25 C s - 616 0.645739 60 C s 630 0.645739 61 C s - 176 0.538840 20 N s 190 0.538840 21 N s - - Vector 254 Occ=0.000000D+00 E= 3.148925D-01 Symmetry=ag - MO Center= -5.4D-13, 1.3D-12, 4.1D-12, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 306 0.730391 31 C s 320 0.730391 32 C s - 542 0.730391 53 C s 556 0.730391 54 C s - 232 -0.557093 24 C s 246 -0.557093 25 C s - 616 -0.557093 60 C s 630 -0.557093 61 C s - 366 -0.505054 37 N s 380 -0.505054 38 N s - - Vector 255 Occ=0.000000D+00 E= 3.174123D-01 Symmetry=b1g - MO Center= 5.0D-08, -1.6D-09, -1.2D-12, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 0.843484 42 C px 439 -0.843484 43 C px - 232 -0.718583 24 C s 246 0.718583 25 C s - 616 0.718583 60 C s 630 -0.718583 61 C s - 394 0.696534 39 C s 408 -0.696534 40 C s - 454 -0.696534 45 C s 468 0.696534 46 C s - - Vector 256 Occ=0.000000D+00 E= 3.226509D-01 Symmetry=b2u - MO Center= -4.7D-08, 3.3D-12, 1.9D-13, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.590685 7 C s 56 -0.590685 8 C s - 806 0.590685 77 C s 820 -0.590685 78 C s - 71 0.560933 9 C px 85 -0.560933 10 C px - 779 -0.560933 75 C px 793 0.560933 76 C px - 278 -0.557944 29 C s 292 0.557944 30 C s - - Vector 257 Occ=0.000000D+00 E= 3.346977D-01 Symmetry=b1g - MO Center= 9.0D-12, 2.0D-14, 1.4D-13, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.712812 22 C s 218 -0.712812 23 C s - 644 -0.712812 62 C s 658 0.712812 63 C s - 12 0.708365 3 C py 26 0.708365 4 C py - 840 -0.708365 81 C py 854 -0.708365 82 C py - 42 0.659489 7 C s 56 -0.659489 8 C s - - Vector 258 Occ=0.000000D+00 E= 3.351086D-01 Symmetry=b2u - MO Center= -2.1D-09, -4.1D-13, -1.3D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.717810 22 C s 218 -0.717810 23 C s - 644 0.717810 62 C s 658 -0.717810 63 C s - 176 -0.624102 20 N s 190 0.624102 21 N s - 672 -0.624102 64 N s 686 0.624102 65 N s - 338 0.592171 35 C s 352 -0.592171 36 C s - - Vector 259 Occ=0.000000D+00 E= 3.352195D-01 Symmetry=ag - MO Center= 2.2D-12, -9.3D-13, -4.7D-13, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 0.800622 42 C s 438 0.800622 43 C s - 394 -0.581138 39 C s 408 -0.581138 40 C s - 454 -0.581138 45 C s 468 -0.581138 46 C s - 338 -0.547644 35 C s 352 -0.547644 36 C s - 510 -0.547644 49 C s 524 -0.547644 50 C s - - Vector 260 Occ=0.000000D+00 E= 3.400934D-01 Symmetry=b3u - MO Center= 4.8D-13, -1.2D-10, 3.4D-14, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.645770 9 C s 84 0.645770 10 C s - 778 -0.645770 75 C s 792 -0.645770 76 C s - 116 -0.630310 14 C s 130 -0.630310 15 C s - 732 0.630310 70 C s 746 0.630310 71 C s - 232 -0.534747 24 C s 246 -0.534747 25 C s - - Vector 261 Occ=0.000000D+00 E= 3.466735D-01 Symmetry=ag - MO Center= 1.6D-14, 2.8D-12, 5.2D-15, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.873063 11 N s 764 0.873063 74 N s - 116 0.672214 14 C s 130 0.672214 15 C s - 732 0.672214 70 C s 746 0.672214 71 C s - 70 -0.583637 9 C s 84 -0.583637 10 C s - 778 -0.583637 75 C s 792 -0.583637 76 C s - - Vector 262 Occ=0.000000D+00 E= 3.483165D-01 Symmetry=b1g - MO Center= 4.8D-12, -9.5D-14, 2.4D-13, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.101289 42 C px 439 -1.101289 43 C px - 394 0.813532 39 C s 408 -0.813532 40 C s - 454 -0.813532 45 C s 468 0.813532 46 C s - 395 0.635461 39 C px 409 -0.635461 40 C px - 455 0.635461 45 C px 469 -0.635461 46 C px - - Vector 263 Occ=0.000000D+00 E= 3.502190D-01 Symmetry=b3u - MO Center= 3.0D-09, 9.3D-10, -2.2D-13, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 -0.857001 28 N s 598 0.857001 57 N s - 98 0.813182 11 N s 764 -0.813182 74 N s - 307 -0.528234 31 C px 321 -0.528234 32 C px - 543 -0.528234 53 C px 557 -0.528234 54 C px - 330 -0.489672 33 H s 332 -0.489672 34 H s - - Vector 264 Occ=0.000000D+00 E= 3.611625D-01 Symmetry=b2u - MO Center= -2.0D-09, 1.5D-12, 4.5D-13, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.015322 35 C s 352 -1.015322 36 C s - 510 1.015322 49 C s 524 -1.015322 50 C s - 232 -0.621675 24 C s 246 0.621675 25 C s - 616 -0.621675 60 C s 630 0.621675 61 C s - 396 -0.600851 39 C py 410 -0.600851 40 C py - - Vector 265 Occ=0.000000D+00 E= 3.654442D-01 Symmetry=b3u - MO Center= -2.4D-12, 1.3D-09, 1.5D-13, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.017877 7 C s 56 1.017877 8 C s - 806 -1.017877 77 C s 820 -1.017877 78 C s - 232 -0.861771 24 C s 246 -0.861771 25 C s - 616 0.861771 60 C s 630 0.861771 61 C s - 116 -0.734979 14 C s 130 -0.734979 15 C s - - Vector 266 Occ=0.000000D+00 E= 3.668823D-01 Symmetry=ag - MO Center= -2.6D-09, -5.9D-12, -2.8D-12, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.018440 7 C s 56 1.018440 8 C s - 806 1.018440 77 C s 820 1.018440 78 C s - 232 -0.890185 24 C s 246 -0.890185 25 C s - 616 -0.890185 60 C s 630 -0.890185 61 C s - 116 -0.727806 14 C s 130 -0.727806 15 C s - - Vector 267 Occ=0.000000D+00 E= 3.695192D-01 Symmetry=b2u - MO Center= 1.5D-09, 5.8D-12, -3.9D-14, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.706386 14 C px 131 -0.706386 15 C px - 733 -0.706386 70 C px 747 0.706386 71 C px - 176 -0.650719 20 N s 190 0.650719 21 N s - 672 -0.650719 64 N s 686 0.650719 65 N s - 12 0.618178 3 C py 26 0.618178 4 C py - - Vector 268 Occ=0.000000D+00 E= 3.709402D-01 Symmetry=b1g - MO Center= 5.0D-13, 1.1D-11, 6.1D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.708616 18 H s 170 -0.708616 19 H s - 696 -0.708616 66 H s 698 0.708616 67 H s - 425 0.625623 42 C px 439 -0.625623 43 C px - 279 -0.492573 29 C px 293 0.492573 30 C px - 571 -0.492573 55 C px 585 0.492573 56 C px - - Vector 269 Occ=0.000000D+00 E= 3.811504D-01 Symmetry=b1g - MO Center= 2.7D-12, -5.3D-10, 1.6D-13, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 232 1.032934 24 C s 246 -1.032934 25 C s - 616 -1.032934 60 C s 630 1.032934 61 C s - 204 -0.611411 22 C s 218 0.611411 23 C s - 308 0.612541 31 C py 322 0.612541 32 C py - 544 -0.612541 53 C py 558 -0.612541 54 C py - - Vector 270 Occ=0.000000D+00 E= 3.946982D-01 Symmetry=ag - MO Center= -6.0D-10, 6.3D-13, -4.3D-13, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.787807 28 N s 598 1.787807 57 N s - 308 -1.134598 31 C py 322 1.134598 32 C py - 544 -1.134598 53 C py 558 1.134598 54 C py - 98 -0.934550 11 N s 764 -0.934550 74 N s - 306 -0.871433 31 C s 320 -0.871433 32 C s - - Vector 271 Occ=0.000000D+00 E= 3.958030D-01 Symmetry=b3u - MO Center= 1.3D-11, 5.4D-10, -1.8D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.058391 39 C s 408 1.058391 40 C s - 454 -1.058391 45 C s 468 -1.058391 46 C s - 425 0.919243 42 C px 439 0.919243 43 C px - 98 -0.891311 11 N s 764 0.891311 74 N s - 264 0.859149 28 N s 598 -0.859149 57 N s - - Vector 272 Occ=0.000000D+00 E= 3.971128D-01 Symmetry=b2u - MO Center= -1.6D-10, 2.2D-13, -8.7D-14, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 1.008694 14 C s 130 -1.008694 15 C s - 732 1.008694 70 C s 746 -1.008694 71 C s - 338 0.896658 35 C s 352 -0.896658 36 C s - 510 0.896658 49 C s 524 -0.896658 50 C s - 144 -0.804154 16 C s 158 0.804154 17 C s - - Vector 273 Occ=0.000000D+00 E= 4.040966D-01 Symmetry=b3u - MO Center= -3.0D-12, -4.5D-11, -2.9D-13, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.962582 28 N s 598 -1.962582 57 N s - 306 -1.023000 31 C s 320 -1.023000 32 C s - 542 1.023000 53 C s 556 1.023000 54 C s - 308 -0.990519 31 C py 322 0.990519 32 C py - 544 0.990519 53 C py 558 -0.990519 54 C py - - Vector 274 Occ=0.000000D+00 E= 4.043870D-01 Symmetry=ag - MO Center= -4.2D-10, -1.1D-13, -6.6D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.660742 28 N s 598 1.660742 57 N s - 98 1.076554 11 N s 764 1.076554 74 N s - 42 -1.018024 7 C s 56 -1.018024 8 C s - 806 -1.018024 77 C s 820 -1.018024 78 C s - 232 -1.006594 24 C s 246 -1.006594 25 C s - - Vector 275 Occ=0.000000D+00 E= 4.084575D-01 Symmetry=b1g - MO Center= -4.7D-13, -6.2D-10, -1.4D-14, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 144 -1.079439 16 C s 158 1.079439 17 C s - 704 1.079439 68 C s 718 -1.079439 69 C s - 116 1.060608 14 C s 130 -1.060608 15 C s - 732 -1.060608 70 C s 746 1.060608 71 C s - 338 0.974603 35 C s 352 -0.974603 36 C s - - Vector 276 Occ=0.000000D+00 E= 4.105239D-01 Symmetry=b3u - MO Center= -1.0D-11, -5.8D-11, 1.5D-13, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.336540 42 C px 439 1.336540 43 C px - 394 1.195527 39 C s 408 1.195527 40 C s - 454 -1.195527 45 C s 468 -1.195527 46 C s - 366 -0.960139 37 N s 380 -0.960139 38 N s - 482 0.960139 47 N s 496 0.960139 48 N s - - Vector 277 Occ=0.000000D+00 E= 4.185553D-01 Symmetry=ag - MO Center= -4.3D-11, 1.2D-12, -2.5D-13, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 426 1.007065 42 C py 440 -1.007065 43 C py - 424 0.803851 42 C s 438 0.803851 43 C s - 395 -0.756081 39 C px 409 -0.756081 40 C px - 455 0.756081 45 C px 469 0.756081 46 C px - 418 0.724785 41 H s 448 0.724785 44 H s - - Vector 278 Occ=0.000000D+00 E= 4.189925D-01 Symmetry=b2u - MO Center= -2.8D-11, 3.0D-12, 6.7D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.229075 35 C px 353 -1.229075 36 C px - 366 -1.232561 37 N s 380 1.232561 38 N s - 482 -1.232561 47 N s 496 1.232561 48 N s - 511 -1.229075 49 C px 525 1.229075 50 C px - 204 -1.015390 22 C s 218 1.015390 23 C s - - Vector 279 Occ=0.000000D+00 E= 4.350086D-01 Symmetry=b3u - MO Center= -1.3D-12, -2.7D-10, -1.4D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 264 1.419554 28 N s 598 -1.419554 57 N s - 308 -1.354957 31 C py 322 1.354957 32 C py - 544 1.354957 53 C py 558 -1.354957 54 C py - 233 -1.153633 24 C px 247 -1.153633 25 C px - 617 -1.153633 60 C px 631 -1.153633 61 C px - - Vector 280 Occ=0.000000D+00 E= 4.376086D-01 Symmetry=b1g - MO Center= 6.3D-13, 3.3D-11, 7.2D-14, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.953625 37 N s 380 -1.953625 38 N s - 482 -1.953625 47 N s 496 1.953625 48 N s - 339 -1.619869 35 C px 353 1.619869 36 C px - 511 -1.619869 49 C px 525 1.619869 50 C px - 278 -1.173278 29 C s 292 1.173278 30 C s - - Vector 281 Occ=0.000000D+00 E= 4.398320D-01 Symmetry=b2u - MO Center= 1.2D-10, -1.7D-12, 1.4D-13, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.326759 42 C s 438 -1.326759 43 C s - 278 1.175898 29 C s 292 -1.175898 30 C s - 570 1.175898 55 C s 584 -1.175898 56 C s - 366 -1.136483 37 N s 380 1.136483 38 N s - 482 -1.136483 47 N s 496 1.136483 48 N s - - Vector 282 Occ=0.000000D+00 E= 4.481973D-01 Symmetry=ag - MO Center= 3.6D-12, -2.4D-13, -9.3D-14, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 1.029597 24 C px 247 1.029597 25 C px - 617 -1.029597 60 C px 631 -1.029597 61 C px - 308 0.883113 31 C py 322 -0.883113 32 C py - 544 0.883113 53 C py 558 -0.883113 54 C py - 117 0.849987 14 C px 131 0.849987 15 C px - - Vector 283 Occ=0.000000D+00 E= 4.615848D-01 Symmetry=b2u - MO Center= -1.5D-10, -2.6D-13, 2.1D-13, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.777386 42 C s 438 -1.777386 43 C s - 339 1.380212 35 C px 353 -1.380212 36 C px - 511 -1.380212 49 C px 525 1.380212 50 C px - 366 -1.317835 37 N s 380 1.317835 38 N s - 482 -1.317835 47 N s 496 1.317835 48 N s - - Vector 284 Occ=0.000000D+00 E= 4.666027D-01 Symmetry=b3u - MO Center= 3.9D-13, -7.9D-11, -1.1D-13, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 394 1.694116 39 C s 408 1.694116 40 C s - 454 -1.694116 45 C s 468 -1.694116 46 C s - 425 1.358974 42 C px 439 1.358974 43 C px - 338 -0.785444 35 C s 352 -0.785444 36 C s - 510 0.785444 49 C s 524 0.785444 50 C s - - Vector 285 Occ=0.000000D+00 E= 4.700837D-01 Symmetry=b1g - MO Center= -2.4D-12, -9.7D-12, -1.5D-13, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 339 1.089902 35 C px 353 -1.089902 36 C px - 511 1.089902 49 C px 525 -1.089902 50 C px - 233 0.930893 24 C px 247 -0.930893 25 C px - 617 0.930893 60 C px 631 -0.930893 61 C px - 366 -0.921942 37 N s 380 0.921942 38 N s - - Vector 286 Occ=0.000000D+00 E= 4.767596D-01 Symmetry=ag - MO Center= 1.5D-10, -1.8D-12, -3.2D-14, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.063142 9 C s 84 1.063142 10 C s - 778 1.063142 75 C s 792 1.063142 76 C s - 424 0.945659 42 C s 438 0.945659 43 C s - 306 -0.903019 31 C s 320 -0.903019 32 C s - 542 -0.903019 53 C s 556 -0.903019 54 C s - - Vector 287 Occ=0.000000D+00 E= 4.825310D-01 Symmetry=b2u - MO Center= 3.3D-11, -2.4D-13, -2.4D-13, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 366 1.613667 37 N s 380 -1.613667 38 N s - 482 1.613667 47 N s 496 -1.613667 48 N s - 424 -1.409127 42 C s 438 1.409127 43 C s - 306 -1.339174 31 C s 320 1.339174 32 C s - 542 -1.339174 53 C s 556 1.339174 54 C s - - Vector 288 Occ=0.000000D+00 E= 4.832786D-01 Symmetry=b1g - MO Center= 2.6D-12, -5.3D-11, 8.6D-14, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 -1.148617 35 C s 352 1.148617 36 C s - 510 1.148617 49 C s 524 -1.148617 50 C s - 306 -1.074338 31 C s 320 1.074338 32 C s - 542 1.074338 53 C s 556 -1.074338 54 C s - 70 1.058975 9 C s 84 -1.058975 10 C s - - Vector 289 Occ=0.000000D+00 E= 4.850569D-01 Symmetry=b3u - MO Center= -3.4D-12, 1.2D-10, 1.0D-13, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 1.325292 9 C s 84 1.325292 10 C s - 778 -1.325292 75 C s 792 -1.325292 76 C s - 394 -1.114256 39 C s 408 -1.114256 40 C s - 454 1.114256 45 C s 468 1.114256 46 C s - 117 0.977179 14 C px 131 0.977179 15 C px - - Vector 290 Occ=0.000000D+00 E= 4.850710D-01 Symmetry=ag - MO Center= 3.9D-10, -4.8D-12, 2.5D-13, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 424 1.137829 42 C s 438 1.137829 43 C s - 116 0.884619 14 C s 130 0.884619 15 C s - 732 0.884619 70 C s 746 0.884619 71 C s - 70 -0.852979 9 C s 84 -0.852979 10 C s - 778 -0.852979 75 C s 792 -0.852979 76 C s - - Vector 291 Occ=0.000000D+00 E= 4.993360D-01 Symmetry=b1g - MO Center= -7.4D-12, 4.8D-10, 2.1D-14, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 425 1.074966 42 C px 439 -1.074966 43 C px - 395 1.050126 39 C px 409 -1.050126 40 C px - 455 1.050126 45 C px 469 -1.050126 46 C px - 306 -0.915784 31 C s 320 0.915784 32 C s - 542 0.915784 53 C s 556 -0.915784 54 C s - - Vector 292 Occ=0.000000D+00 E= 4.995660D-01 Symmetry=b3u - MO Center= 8.1D-12, -9.9D-12, -3.2D-13, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 1.657966 29 C s 292 1.657966 30 C s - 570 -1.657966 55 C s 584 -1.657966 56 C s - 308 1.293685 31 C py 322 -1.293685 32 C py - 544 -1.293685 53 C py 558 1.293685 54 C py - 98 -1.272382 11 N s 764 1.272382 74 N s - - Vector 293 Occ=0.000000D+00 E= 5.032717D-01 Symmetry=b2u - MO Center= 3.2D-11, -3.9D-13, -2.2D-15, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 338 1.145628 35 C s 352 -1.145628 36 C s - 510 1.145628 49 C s 524 -1.145628 50 C s - 10 0.857916 3 C s 24 -0.857916 4 C s - 838 0.857916 81 C s 852 -0.857916 82 C s - 233 -0.816869 24 C px 247 0.816869 25 C px - + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.091922 35 C s 352 1.091922 36 C s + 510 1.091922 49 C s 524 -1.091922 50 C s + 307 1.069805 31 C px 321 -1.069805 32 C px + 543 1.069805 53 C px 557 -1.069805 54 C px + 278 0.994780 29 C s 292 -0.994780 30 C s + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 14339.845545355523 0.000000000000 0.000000000000 - 0.000000000000 145931.325740887376 0.000000000000 - 0.000000000000 0.000000000000 160271.171286242810 - + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -145.252993 -38269.364389 -38269.364389 76393.475784 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -145.313032 -38269.394408 -38269.394408 76393.475784 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -185.469043 -3955.497077 -3955.497077 7725.525112 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -185.712154 -3955.618633 -3955.618633 7725.525112 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -250.868335 -125.434168 -125.434168 0.000000 - + 2 0 0 2 -250.849613 -125.424807 -125.424807 0.000000 + int_init: cando_txs set to always be F NWChem TDDFT Module ------------------- - - + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + General Information ------------------- - No. of orbitals : 1728 - Alpha orbitals : 864 - Beta orbitals : 864 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 864 + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 Use of symmetry is : off Symmetry adaption is : on - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Hartree-Fock (Exact) Exchange 1.00 @@ -10776,23 +30167,25 @@ Iterative solution of linear equations Alpha : 0.00 Beta : 1.00 Gamma : 0.33 - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 386 - Alpha electrons : 193 - Beta electrons : 193 - No. of roots : 5 - Max subspacesize : 5000 - Max iterations : 100 - Target root : 1 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + solvent parameters solvname_short: dmso solvname_long: dimethylsulfoxide @@ -10986,27 +30379,30 @@ Iterative solution of linear equations number of -cosmo- surface points = 3464 molecular surface = 715.772 angstrom**2 molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = -0.683 SMD-CDS SASA (angstrom**2) = 768.830 - + Memory Information ------------------ - Available GA space size is 110099723112 doubles - Available MA space size is 170355020 doubles + Available GA space size is 5705136312 doubles + Available MA space size is 228366972 doubles Length of a trial vector is 129503 Estimated peak GA usage is 2624200854 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 1 193 194 b2u -0.255 -0.055 5.438 - 2 1 192 194 b1g -0.262 -0.055 5.636 - 3 1 191 194 b3u -0.265 -0.055 5.720 - 4 1 190 194 ag -0.266 -0.055 5.731 - 5 1 193 195 b1g -0.255 -0.043 5.767 + 1 1 193 194 b2u -0.255 -0.055 5.436 + 2 1 192 194 b1g -0.262 -0.055 5.634 + 3 1 191 194 b3u -0.265 -0.055 5.719 + 4 1 190 194 ag -0.266 -0.055 5.730 + 5 1 193 195 b1g -0.255 -0.043 5.765 -------------------------------------------------------- Entering Davidson iterations @@ -11014,159 +30410,172 @@ Iterative solution of linear equations Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 5 0 0.22E+00 0.10+100 14.0 - 2 15 0 0.13E+00 0.40E-01 25.3 - 3 25 0 0.88E-01 0.15E-01 25.4 - 4 35 0 0.59E-01 0.82E-02 25.3 - 5 45 0 0.44E-01 0.59E-02 25.6 - 6 55 0 0.25E-01 0.25E-02 25.2 - 7 65 0 0.15E-01 0.64E-03 25.2 - 8 75 0 0.79E-02 0.23E-03 25.1 - 9 84 1 0.20E-02 0.36E-04 23.3 - 10 92 1 0.78E-03 0.32E-05 21.4 - 11 98 3 0.28E-03 0.54E-06 17.7 - 12 101 4 0.12E-03 0.81E-07 14.0 - 13 102 5 0.64E-04 0.72E-08 12.2 + 1 5 0 0.22E+00 0.10+100 159.6 + 2 15 0 0.13E+00 0.40E-01 468.1 + 3 25 0 0.88E-01 0.15E-01 469.7 + 4 35 0 0.59E-01 0.82E-02 462.5 + 5 45 0 0.44E-01 0.59E-02 464.0 + 6 55 0 0.25E-01 0.25E-02 460.9 + 7 65 0 0.15E-01 0.64E-03 471.8 + 8 75 0 0.79E-02 0.23E-03 463.8 + 9 84 1 0.20E-02 0.36E-04 169.5 + 10 92 1 0.78E-03 0.32E-05 164.3 + 11 98 3 0.28E-03 0.54E-06 156.0 + 12 101 4 0.12E-03 0.80E-07 145.9 + 13 102 5 0.64E-04 0.71E-08 134.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -2419.324959488549 a.u. - + + Ground state ag -2419.324292633741 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b2u 0.072082090 a.u. 1.9615 eV + Root 1 singlet b2u 0.072057406 a.u. 1.9608 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.94055 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.04251 - - Occ. 174 b2g --- Virt. 200 au 0.06246 X - Occ. 175 b3g --- Virt. 204 b1u -0.05772 X - Occ. 176 b1u --- Virt. 201 b3g 0.07023 X - Occ. 177 au --- Virt. 205 b2g -0.06297 X - Occ. 189 b3g --- Virt. 198 b1u -0.08161 X - Occ. 190 b1u --- Virt. 197 b3g 0.42844 X - Occ. 190 b1u --- Virt. 197 b3g 0.12541 Y - Occ. 191 b2g --- Virt. 196 au 0.44918 X - Occ. 191 b2g --- Virt. 196 au 0.12536 Y - Occ. 191 b2g --- Virt. 202 au 0.05062 X - Occ. 192 au --- Virt. 195 b2g 0.52186 X - Occ. 192 au --- Virt. 195 b2g 0.10356 Y - Occ. 193 b3g --- Virt. 194 b1u 0.54501 X - Occ. 193 b3g --- Virt. 194 b1u 0.08073 Y - Occ. 193 b3g --- Virt. 198 b1u -0.23641 X - Occ. 193 b3g --- Virt. 198 b1u -0.06546 Y + Transition Moments X -0.00000 Y 0.94540 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0429354581 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0429354581 + + Occ. 174 b2g --- Virt. 200 au 0.06248 X + Occ. 175 b3g --- Virt. 204 b1u -0.05771 X + Occ. 176 b1u --- Virt. 201 b3g 0.07025 X + Occ. 177 au --- Virt. 205 b2g -0.06296 X + Occ. 189 b3g --- Virt. 198 b1u -0.08170 X + Occ. 190 b1u --- Virt. 197 b3g 0.42806 X + Occ. 190 b1u --- Virt. 197 b3g 0.12550 Y + Occ. 191 b2g --- Virt. 196 au 0.44879 X + Occ. 191 b2g --- Virt. 196 au 0.12545 Y + Occ. 191 b2g --- Virt. 202 au 0.05058 X + Occ. 192 au --- Virt. 195 b2g 0.52204 X + Occ. 192 au --- Virt. 195 b2g 0.10349 Y + Occ. 193 b3g --- Virt. 194 b1u 0.54552 X + Occ. 193 b3g --- Virt. 194 b1u 0.08068 Y + Occ. 193 b3g --- Virt. 198 b1u -0.23628 X + Occ. 193 b3g --- Virt. 198 b1u -0.06542 Y ---------------------------------------------------------------------------- - Root 2 singlet b1g 0.072548818 a.u. 1.9742 eV + Root 2 singlet b1g 0.072526286 a.u. 1.9735 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY-12.19260 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 201 b3g 0.07243 X - Occ. 175 b3g --- Virt. 205 b2g -0.05814 X - Occ. 176 b1u --- Virt. 200 au 0.05825 X - Occ. 177 au --- Virt. 204 b1u -0.06321 X - Occ. 189 b3g --- Virt. 195 b2g 0.08100 X - Occ. 190 b1u --- Virt. 196 au 0.45281 X - Occ. 190 b1u --- Virt. 196 au 0.12515 Y - Occ. 190 b1u --- Virt. 200 au 0.05231 X - Occ. 190 b1u --- Virt. 202 au 0.05238 X - Occ. 191 b2g --- Virt. 197 b3g 0.43404 X - Occ. 191 b2g --- Virt. 197 b3g 0.12552 Y - Occ. 192 au --- Virt. 194 b1u 0.49977 X - Occ. 192 au --- Virt. 194 b1u 0.08249 Y - Occ. 192 au --- Virt. 198 b1u -0.25441 X - Occ. 192 au --- Virt. 198 b1u -0.06671 Y - Occ. 193 b3g --- Virt. 195 b2g 0.54966 X - Occ. 193 b3g --- Virt. 195 b2g 0.10328 Y + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 12.26775 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003057 + Magnetic Dipole 0.0000027892 + Total Oscillator Strength 0.0000030949 + + Occ. 174 b2g --- Virt. 201 b3g -0.07245 X + Occ. 175 b3g --- Virt. 205 b2g 0.05814 X + Occ. 176 b1u --- Virt. 200 au -0.05828 X + Occ. 177 au --- Virt. 204 b1u 0.06321 X + Occ. 189 b3g --- Virt. 195 b2g -0.08104 X + Occ. 190 b1u --- Virt. 196 au -0.45243 X + Occ. 190 b1u --- Virt. 196 au -0.12525 Y + Occ. 190 b1u --- Virt. 200 au -0.05238 X + Occ. 190 b1u --- Virt. 202 au -0.05236 X + Occ. 191 b2g --- Virt. 197 b3g -0.43370 X + Occ. 191 b2g --- Virt. 197 b3g -0.12562 Y + Occ. 192 au --- Virt. 194 b1u -0.50014 X + Occ. 192 au --- Virt. 194 b1u -0.08245 Y + Occ. 192 au --- Virt. 198 b1u 0.25437 X + Occ. 192 au --- Virt. 198 b1u 0.06666 Y + Occ. 193 b3g --- Virt. 195 b2g -0.54994 X + Occ. 193 b3g --- Virt. 195 b2g -0.10322 Y ---------------------------------------------------------------------------- - Root 3 singlet b3u 0.084278445 a.u. 2.2933 eV + Root 3 singlet b3u 0.084253346 a.u. 2.2927 eV ---------------------------------------------------------------------------- - Transition Moments X 0.59440 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.01985 - - Occ. 177 au --- Virt. 201 b3g 0.06583 X - Occ. 189 b3g --- Virt. 196 au 0.05765 X - Occ. 189 b3g --- Virt. 200 au 0.06374 X - Occ. 190 b1u --- Virt. 195 b2g -0.48752 X - Occ. 190 b1u --- Virt. 195 b2g -0.07422 Y - Occ. 191 b2g --- Virt. 194 b1u -0.47055 X - Occ. 191 b2g --- Virt. 194 b1u -0.05880 Y - Occ. 191 b2g --- Virt. 198 b1u 0.23090 X - Occ. 192 au --- Virt. 197 b3g 0.45876 X - Occ. 192 au --- Virt. 197 b3g 0.09297 Y - Occ. 193 b3g --- Virt. 196 au 0.52301 X - Occ. 193 b3g --- Virt. 196 au 0.09225 Y + Transition Moments X -0.59329 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0197712917 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0197712917 + + Occ. 177 au --- Virt. 201 b3g -0.06580 X + Occ. 189 b3g --- Virt. 196 au -0.05762 X + Occ. 189 b3g --- Virt. 200 au -0.06378 X + Occ. 190 b1u --- Virt. 195 b2g 0.48757 X + Occ. 190 b1u --- Virt. 195 b2g 0.07424 Y + Occ. 191 b2g --- Virt. 194 b1u 0.47073 X + Occ. 191 b2g --- Virt. 194 b1u 0.05883 Y + Occ. 191 b2g --- Virt. 198 b1u -0.23081 X + Occ. 192 au --- Virt. 197 b3g -0.45865 X + Occ. 192 au --- Virt. 197 b3g -0.09301 Y + Occ. 193 b3g --- Virt. 196 au -0.52296 X + Occ. 193 b3g --- Virt. 196 au -0.09229 Y ---------------------------------------------------------------------------- - Root 4 singlet ag 0.084944727 a.u. 2.3115 eV + Root 4 singlet ag 0.084920556 a.u. 2.3108 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 1.70875 XY 0.00000 XZ -0.00000 - Transition Moments YY -1.22878 YZ 0.00000 ZZ 0.00754 - Dipole Oscillator Strength 0.00000 - - Occ. 174 b2g --- Virt. 205 b2g -0.05070 X - Occ. 175 b3g --- Virt. 201 b3g -0.06086 X - Occ. 177 au --- Virt. 200 au -0.06110 X - Occ. 189 b3g --- Virt. 197 b3g -0.08563 X - Occ. 190 b1u --- Virt. 194 b1u 0.48368 X - Occ. 190 b1u --- Virt. 194 b1u 0.05599 Y - Occ. 190 b1u --- Virt. 198 b1u -0.23672 X - Occ. 191 b2g --- Virt. 195 b2g 0.50607 X - Occ. 191 b2g --- Virt. 195 b2g 0.07259 Y - Occ. 192 au --- Virt. 196 au -0.48162 X - Occ. 192 au --- Virt. 196 au -0.09322 Y - Occ. 193 b3g --- Virt. 197 b3g -0.46290 X - Occ. 193 b3g --- Virt. 197 b3g -0.09000 Y + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -1.67966 XY 0.00000 XZ 0.00000 + Transition Moments YY 1.22732 YZ -0.00000 ZZ -0.00743 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000069 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000069 + + Occ. 174 b2g --- Virt. 205 b2g 0.05070 X + Occ. 175 b3g --- Virt. 201 b3g 0.06086 X + Occ. 177 au --- Virt. 200 au 0.06107 X + Occ. 189 b3g --- Virt. 197 b3g 0.08564 X + Occ. 190 b1u --- Virt. 194 b1u -0.48384 X + Occ. 190 b1u --- Virt. 194 b1u -0.05601 Y + Occ. 190 b1u --- Virt. 198 b1u 0.23664 X + Occ. 191 b2g --- Virt. 195 b2g -0.50613 X + Occ. 191 b2g --- Virt. 195 b2g -0.07260 Y + Occ. 192 au --- Virt. 196 au 0.48153 X + Occ. 192 au --- Virt. 196 au 0.09325 Y + Occ. 193 b3g --- Virt. 197 b3g 0.46281 X + Occ. 193 b3g --- Virt. 197 b3g 0.09004 Y ---------------------------------------------------------------------------- - Root 5 singlet b2u 0.113534296 a.u. 3.0894 eV + Root 5 singlet b2u 0.113469295 a.u. 3.0877 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 1.35395 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.13875 - - Occ. 177 au --- Virt. 199 b2g -0.07517 X - Occ. 188 b2g --- Virt. 196 au 0.09731 X - Occ. 188 b2g --- Virt. 200 au -0.08346 X - Occ. 189 b3g --- Virt. 194 b1u -0.27383 X - Occ. 189 b3g --- Virt. 198 b1u -0.18135 X - Occ. 190 b1u --- Virt. 197 b3g -0.24232 X - Occ. 191 b2g --- Virt. 196 au -0.25124 X - Occ. 192 au --- Virt. 195 b2g -0.05309 Y - Occ. 192 au --- Virt. 199 b2g 0.22167 X - Occ. 193 b3g --- Virt. 194 b1u 0.63539 X - Occ. 193 b3g --- Virt. 194 b1u -0.05153 Y - Occ. 193 b3g --- Virt. 198 b1u 0.52868 X - + Transition Moments X -0.00000 Y 1.34902 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.1376649856 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1376649856 + + Occ. 177 au --- Virt. 199 b2g -0.07509 X + Occ. 188 b2g --- Virt. 196 au 0.09698 X + Occ. 188 b2g --- Virt. 200 au -0.08335 X + Occ. 189 b3g --- Virt. 194 b1u -0.27419 X + Occ. 189 b3g --- Virt. 198 b1u -0.18138 X + Occ. 190 b1u --- Virt. 197 b3g -0.24216 X + Occ. 191 b2g --- Virt. 196 au -0.25104 X + Occ. 192 au --- Virt. 195 b2g -0.05306 Y + Occ. 192 au --- Virt. 199 b2g 0.22168 X + Occ. 193 b3g --- Virt. 194 b1u 0.63496 X + Occ. 193 b3g --- Virt. 194 b1u -0.05154 Y + Occ. 193 b3g --- Virt. 198 b1u 0.52919 X + Target root = 1 Target symmetry = none - Ground state energy = -2419.324959488549 - Excitation energy = 0.072082090116 - Excited state energy = -2419.252877398433 - - fn_civecs: - ./perm/p2ta-vem.civecs_singlet - - - - - CI vectors are stored in ./perm/p2ta-vem.civecs_singlet - - + Ground state energy = -2419.324292633741 + Excitation energy = 0.072057406484 + Excited state energy = -2419.252235227257 + + stored tddft:energy -2419.2522352272572 + fn_civecs: ./p2ta-vem.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem.civecs_singlet + + NWChem TDDFT Gradient Module ---------------------------- - - - ./perm/p2ta-vem.civecs_singlet - - - - + + + int_init: cando_txs set to always be F + ./p2ta-vem.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + solvent parameters solvname_short: dmso solvname_long: dimethylsulfoxide @@ -11360,17 +30769,23 @@ Iterative solution of linear equations number of -cosmo- surface points = 3464 molecular surface = 715.772 angstrom**2 molecular volume = 412.758 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = -0.683 SMD-CDS SASA (angstrom**2) = 768.830 - int_init: cando_txs set to always be F + p2ta_VEMExc_StressTest: Porphyrin in DMSO + + Calculated gradients of: Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 2647.0s wall: 3225.6s - -TDDFT Energy Check( 1) = 0.07208209016223 + Singlet roots 1 + + Start at time cpu: 8583.8s wall: 18481.6s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07205740647496 Iterative solution of linear equations @@ -11379,27 +30794,45 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-05 - Start time 3316.1 + Start time 19123.9 iter nsub residual time ---- ------ -------- --------- - 1 1 4.14D-03 3333.6 - 2 2 1.89D-03 3352.2 - 3 3 1.49D-03 3371.3 - 4 4 1.17D-03 3390.6 - 5 5 5.06D-04 3410.2 - 6 6 3.11D-04 3429.6 - 7 7 1.24D-04 3449.9 - 8 8 3.38D-05 3470.4 - 9 9 1.57D-05 3490.9 - 10 10 5.59D-06 3511.4 + 1 1 4.15D-03 19261.8 + 2 2 1.90D-03 19395.1 + 3 3 1.50D-03 19530.6 + 4 4 1.17D-03 19667.3 + 5 5 5.09D-04 19804.1 + 6 6 3.10D-04 19941.7 + 7 7 1.24D-04 20076.3 + 8 8 3.39D-05 20210.8 + 9 9 1.56D-05 20346.7 + 10 10 5.59D-06 20481.6 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - Dipole Moment X 0.00000 Y -0.00000 Z 0.00000 - + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000000 + + 2 2 0 0 -140.256933 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.120436 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.785733 + + No. of electrons (tr(P*S)): 0.3860000E+03 - + COSMO-VEM solvation results --------------------------- @@ -11409,89 +30842,105 @@ Iterative solution of linear equations excitation spectrum data: GS = initial state, ES = final state iteration #3 - (1) GS equilibrium total free energy = -2419.3240621124 - (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) - (3) GSRF ES total free energy = -2419.2518703355 - (4) GSRF ES polarization free energy = -0.0462179670 ( -1.2577 eV) - (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) - (6) VEM ES total free energy = -2419.2519518523 - (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) - (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) - (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.0721102601 ( 1.9622 eV) + (1) GS equilibrium total free energy = -2419.3233881016 + (2) GS polarization free energy = -0.0459913934 ( -1.2515 eV) + (3) GSRF ES total free energy = -2419.2512223740 + (4) GSRF ES polarization free energy = -0.0452886026 ( -1.2324 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721657276 ( 1.9637 eV) + (6) VEM ES total free energy = -2419.2513030591 + (7) VEM ES polarization free energy = -0.0453162386 ( -1.2331 eV) + (8) fast polarization component of (7) = -0.0232569867 ( -0.6329 eV) + (9) 1/2 * delV * delQdyn term = -0.0000276361 ( -0.0008 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.0720850425 ( 1.9615 eV) VEM vertical excitation energy converged - - TDDFT Gradient time cpu: 337.3s wall: 445.5s - Task times cpu: 2980.2s wall: 3651.1s - - + TDDFT Gradient time cpu: 1838.8s wall: 2624.0s + + Task times cpu: 10422.3s wall: 21105.2s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 7794 7803 2.07e+07 1.24e+06 7.76e+06 2466 0 4832 -number of processes/call 1.13e+00 3.89e+00 1.11e+00 2.37e+00 0.00e+00 -bytes total: 2.11e+10 2.00e+09 8.15e+09 1.43e+07 0.00e+00 3.87e+04 -bytes remote: 2.07e+10 1.81e+09 8.05e+09 -1.02e+07 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 29226752 bytes - MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 99, address 0x55c245cfe140: + type of elements: double precision + number of elements: 56888445 + address of client space: 0x55c245cfe1c0 + index for client space: 10524203 + total number of bytes: 455107696 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 24 104 - current total bytes 0 0 - maximum total bytes 587056 208572376 - maximum total K-bytes 588 208573 - maximum total M-bytes 1 209 - - + current number of blocks 1 0 + maximum number of blocks 23 113 + current total bytes 455107696 0 + maximum total bytes 456382904 208950584 + maximum total K-bytes 456383 208951 + maximum total M-bytes 457 209 + + 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 & CONTRIBUTORS - ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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: 2983.3s wall: 3671.3s + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 10422.5s wall: 21105.8s