Gaussian 09 GINC-KIMIK2063 CBGUSER 000178728 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1760999999999 0 1 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1111.inp" -scrdir="/scratch/" chk=000178728.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 11 9 10 10 11 10 13 12 16 17 12 14 13 18 19 13 20 21 14 11 12 15 1.715 1.7137 1.3114 1.3812 1.3622 1.3099 1.4179 1.0137 1.0149 1.3351 1.3411 1.3795 1.0141 1.0141 1.3756 1.0146 1.0135 1.1605 1.3792 1.4241 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 10 10 12 12 16 12 13 13 18 13 13 20 1 1 11 1 1 2 2 2 9 4 4 5 3 3 6 1 2 3 4 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 11 13 16 17 17 14 18 19 19 20 21 21 11 12 12 2 3 3 9 15 15 5 9 9 6 7 7 89.0262 108.6726 117.4751 122.1672 120.6874 117.1454 122.0611 121.0432 121.5155 117.4413 120.4266 123.6607 115.9126 109.5958 120.2645 130.1396 116.7914 117.5872 125.6214 115.9138 118.5978 125.4883 119.7171 123.0632 117.2196 128.0499 120.2003 111.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 5 5 14 14 8 8 16 16 -1 -2 180.5019 estimate D2E/DX2|estimate D2E/DX2 180.0104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 9 9 11 11 10 10 13 13 10 10 16 16 17 17 14 14 18 18 19 19 20 20 21 21 1 1 12 12 1 1 11 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 10 10 13 13 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 12 2 3 1 3 9 15 1 2 6 7 5 9 5 9 4 9 3 7 3 7 3 6 3 6 2 15 2 15 4 5 4 5 0.0654 -179.9966 -0.0593 179.9711 0.0328 179.9996 0.0218 -179.9991 89.9813 -89.9854 179.9975 -0.0119 0.0534 179.9771 -179.9858 -0.0621 -0.0414 -179.9695 0.0032 -179.9881 179.9773 -0.014 -179.9917 0.0004 -0.0458 179.9463 -0.0643 179.9582 -179.9943 0.0282 0.1471 -179.9274 -179.9292 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4631 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.01450 0.01467 0.01516 0.01819 0.01899 0.01928 0.01954 0.01993 0.02089 0.02208 0.02229 0.02378 0.02423 0.02474 0.02556 0.05034 0.07442 0.10391 0.11517 0.15512 0.15986 0.16011 0.16033 0.16167 0.16175 0.17325 0.22958 0.24088 0.24810 0.24993 0.25151 0.25347 0.26179 0.26506 0.28564 0.31969 0.35722 0.40981 0.42613 0.43008 0.45177 0.45223 0.45291 0.45349 0.45379 0.46819 0.48332 0.49513 0.52566 0.55614 0.56405 0.57524 0.59015 0.61144 0.96577 1.26461 RFO step: Lambda=-1.26394503D-06. 1 2 3 0.00275719 0.00000797 0.00000000 0.00000772 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.43789 3.49595 2.57520 2.60808 2.55371 2.55820 2.60820 1.92906 1.92404 2.53371 2.52600 2.60092 1.92268 1.91962 2.58523 1.92361 1.97469 2.28421 2.63223 2.75186 2.06020 1.53131 1.96963 2.10626 2.08195 2.12912 2.07211 2.13292 2.03790 2.14780 2.09733 2.14636 2.00036 2.13645 1.91849 2.16423 2.20046 1.96239 2.06894 2.25185 2.04296 2.10505 2.13518 2.14944 2.07924 2.05450 2.02747 2.16038 2.09533 3.24287 3.14301 0.00095 -3.14085 -0.00100 3.13906 0.00079 -3.13907 -0.00002 3.14106 3.13668 -0.00673 -3.14051 -0.00048 0.00258 -3.14011 -3.13472 0.00577 0.00191 -3.13860 0.00269 -3.13740 -3.12043 0.02267 -3.13114 0.00882 0.00725 -3.13596 -0.00076 3.14135 3.14104 -0.00003 0.01092 -3.13171 -3.13091 0.00965 -0.00035 0.00023 -0.00015 0.00011 0.00017 0.00011 -0.00003 0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00006 -0.00005 -0.00021 -0.00005 0.00003 0.00005 0.00000 0.00004 0.00007 -0.00016 -0.00006 0.00005 0.00001 -0.00001 0.00010 0.00000 -0.00010 0.00003 -0.00007 0.00003 0.00008 -0.00006 -0.00002 -0.00011 -0.00012 0.00022 -0.00008 -0.00001 0.00009 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00009 -0.00007 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00008 -0.00009 -0.00003 -0.00001 -0.00013 -0.00011 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00017 0.00014 0.00027 -0.00020 0.00001 0.00037 0.00004 -0.00003 0.00002 0.00004 -0.00001 -0.00004 -0.00006 0.00006 -0.00005 0.00004 0.00050 -0.00019 0.00004 -0.00022 0.00002 0.00008 0.00007 0.00017 -0.00008 0.00007 0.00001 0.00009 0.00038 -0.00018 -0.00013 -0.00016 -0.00026 0.00043 -0.00012 -0.00035 0.00047 -0.00017 0.00021 -0.00004 0.00014 -0.00008 -0.00006 -0.00010 0.00011 -0.00001 -0.00032 0.00009 0.00023 0.00005 0.00015 -0.00005 -0.00002 0.00010 -0.00021 -0.00012 0.00023 0.00009 0.00000 0.00045 0.00008 0.00055 0.00063 -0.00022 -0.00043 -0.00053 -0.00074 -0.00044 -0.00024 -0.00041 -0.00049 -0.00364 -0.00372 -0.00246 -0.00238 0.00029 0.00037 -0.00001 0.00009 -0.00004 0.00005 -0.00142 -0.00161 -0.00138 -0.00158 -0.00050 0.00104 -0.00006 0.00005 0.00002 0.00043 -0.00004 0.00006 -0.00002 0.00006 -0.00002 -0.00016 -0.00005 0.00008 -0.00024 -0.00009 -0.00020 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00035 -0.00059 -0.00029 0.00024 0.00006 -0.00001 0.00037 0.00008 -0.00037 0.00013 -0.00045 0.00032 0.00033 -0.00033 0.00000 -0.00043 -0.00031 0.00074 -0.00022 -0.00006 0.00029 -0.00008 0.00013 -0.00005 -0.00011 0.00004 0.00007 -0.00028 -0.00218 -0.00008 -0.00028 -0.00019 0.00012 0.00042 0.00007 -0.00051 -0.00002 0.00214 0.00251 -0.00170 -0.00061 -0.00126 0.00131 -0.00317 -0.00060 0.00068 -0.00185 -0.00026 -0.00132 -0.00536 -0.00641 -0.00330 -0.00216 -0.00336 -0.00222 0.00034 -0.00015 0.00055 0.00006 -0.00342 -0.00100 -0.00366 -0.00124 -0.00033 0.00118 0.00021 -0.00015 0.00003 0.00080 0.00000 0.00003 0.00000 0.00010 -0.00002 -0.00020 -0.00011 0.00014 -0.00029 -0.00005 0.00031 -0.00020 0.00002 -0.00019 0.00003 0.00005 0.00042 -0.00043 -0.00037 0.00031 0.00007 0.00008 0.00073 -0.00012 -0.00051 -0.00003 -0.00072 0.00075 0.00021 -0.00068 0.00047 -0.00060 -0.00010 0.00070 -0.00009 -0.00014 0.00023 -0.00018 0.00024 -0.00006 -0.00043 0.00013 0.00031 -0.00022 -0.00203 -0.00012 -0.00030 -0.00010 -0.00009 0.00030 0.00030 -0.00042 -0.00003 0.00259 0.00259 -0.00115 0.00003 -0.00148 0.00088 -0.00369 -0.00134 0.00024 -0.00208 -0.00068 -0.00181 -0.00900 -0.01013 -0.00576 -0.00454 -0.00307 -0.00185 0.00033 -0.00007 0.00051 0.00011 -0.00484 -0.00261 -0.00504 -0.00281 3.43757 3.49713 2.57541 2.60793 2.55374 2.55900 2.60820 1.92910 1.92404 2.53381 2.52598 2.60072 1.92257 1.91976 2.58495 1.92356 1.97499 2.28401 2.63225 2.75167 2.06024 1.53136 1.97005 2.10584 2.08158 2.12943 2.07217 2.13300 2.03863 2.14769 2.09682 2.14633 1.99965 2.13721 1.91870 2.16355 2.20093 1.96179 2.06884 2.25255 2.04287 2.10492 2.13540 2.14926 2.07949 2.05444 2.02704 2.16051 2.09564 3.24265 3.14098 0.00082 -3.14115 -0.00110 3.13897 0.00109 -3.13878 -0.00044 3.14103 3.13927 -0.00414 3.14153 -0.00045 0.00110 -3.13923 -3.13842 0.00443 0.00215 -3.14068 0.00201 -3.13921 -3.12943 0.01254 -3.13691 0.00428 0.00418 -3.13781 -0.00043 3.14129 3.14156 0.00008 0.00608 -3.13432 -3.13595 0.00683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000081 0.007558 0.002757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.370647e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 11 9 10 10 11 10 13 12 16 17 12 14 13 18 19 13 20 21 14 11 12 15 1.8193 1.85 1.3627 1.3801 1.3514 1.3537 1.3802 1.0208 1.0182 1.3408 1.3367 1.3763 1.0174 1.0158 1.368 1.0179 1.045 1.2088 1.3929 1.4562 1.0902 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 10 10 12 12 16 12 13 13 18 13 13 20 1 1 11 1 1 2 2 2 9 4 4 5 3 3 6 1 2 3 4 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 11 13 16 17 17 14 18 19 19 20 21 21 11 12 12 2 3 3 9 15 15 5 9 9 6 7 7 87.7374 112.8514 120.68 119.2868 121.9897 118.723 122.207 116.7633 123.06 120.1683 122.9775 114.6124 122.4098 109.9216 124.0012 126.0773 112.4368 118.5416 129.0216 117.0527 120.6107 122.3366 123.154 119.1318 117.7141 116.1656 123.7807 120.0536 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 5 14 8 16 -1 185.8029 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 9 9 11 11 10 10 13 13 10 10 16 16 17 17 14 14 18 18 19 19 20 20 21 21 1 1 12 12 1 1 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 10 10 13 13 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 11 12 2 3 1 3 9 15 1 2 6 7 5 9 5 9 4 9 3 7 3 7 3 6 3 6 2 15 2 15 4 5 4 0.0543 -179.9573 -0.0576 179.855 0.0455 -179.8557 -0.0013 179.9696 179.7184 -0.3856 180.0622 -0.0275 0.1478 -179.915 -179.6065 0.3307 0.1096 -179.8284 0.154 -179.7598 -178.7876 1.2986 -179.4013 0.5056 0.4156 -179.6775 -0.0435 179.9862 179.9685 -0.0018 0.6256 -179.4338 -179.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1760999999999 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2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.74845 0.57024 0.89348 0.90197 0.89807 -0.06769 -0.00544 0.29425 1.17430 0.81391 0.77316 0.52598 0.91175 0.87867 0.83848 0.02943 0.21859 0.30209 1.17439 0.81407 0.77021 0.48060 0.86660 0.94752 0.78676 0.14394 0.14113 0.17729 1.17448 0.81402 0.78012 0.28468 0.92239 0.82436 0.78018 -0.10507 0.07822 0.15267 1.17444 0.81449 0.78051 0.18112 0.86204 0.80507 0.86124 0.00277 0.14335 0.12457 1.17441 0.81406 0.77388 0.27806 0.94121 0.82935 0.83647 0.17873 0.22662 0.20667 0.51078 0.18680 0.48555 0.14784 0.49363 0.17935 0.48761 0.16753 0.49432 0.18853 0.49790 0.19522 0.48875 0.14430 9.8369 -5.2696 -2.5762 11.4530 -94.2204 -86.0515 -83.9728 -3.5361 -17.6486 -0.3037 -6.1389 2.0300 4.1088 -3.5361 -17.6486 -0.3037 435.8802 6.2601 -28.2245 -37.6437 -52.3932 -21.5843 18.4937 3.9157 0.1907 11.2212 -4920.7786 -447.1761 -248.3613 -191.1798 -298.8673 42.3258 -4.5265 -50.9449 26.8613 -845.8443 -737.5713 -130.4958 30.5007 -8.2621 -24.0737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1760999999999 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683997 0.000000 2.763615 2.449930 0.000000 3.160031 4.802206 5.863911 0.000000 4.105593 4.272118 6.205633 2.393063 0.000000 5.065736 4.272182 2.317366 8.181267 8.394253 0.000000 4.652806 2.670755 2.400757 7.355765 6.924155 2.377360 0.000000 6.377213 6.811295 8.699472 3.671574 2.542201 10.920922 9.453086 0.000000 1.819255 2.365092 3.860671 2.445899 2.394642 6.116222 4.976149 4.842353 0.000000 1.849977 1.362736 1.351363 4.704210 4.859993 3.573736 2.804034 7.365724 2.542904 0.000000 2.641361 1.380137 3.598646 3.758752 2.900686 5.610706 4.023992 5.435341 1.392916 2.285298 0.000000 2.897105 3.751398 5.281472 1.380200 1.340783 7.559284 6.402431 3.488116 1.456219 3.986754 2.539632 0.000000 4.042562 2.902026 1.353742 7.048444 7.075489 1.376347 1.368047 9.612416 4.857873 2.350675 4.253944 6.312838 0.000000 5.240378 5.608720 7.499419 2.808147 1.336704 9.713469 8.258001 1.208752 3.648647 6.162099 4.235870 2.344125 8.403668 0.000000 3.696470 2.150738 4.556593 4.204571 2.674375 6.402613 4.536938 5.060418 2.180212 3.299639 1.090212 2.845117 5.026683 3.924226 0.000000 4.177083 5.737359 6.884217 1.020816 2.623123 9.201581 8.330499 3.080185 3.372831 5.713429 4.604637 2.079775 8.060998 2.513892 4.892815 0.000000 2.718433 4.860938 5.481356 1.018158 3.313905 7.775163 7.243369 4.667721 2.660060 4.474109 4.052430 2.104881 6.752214 3.825974 4.708951 1.754334 0.000000 4.995890 4.752214 2.450713 8.155758 8.655276 1.017438 3.275268 11.140242 6.297932 3.801127 6.009109 7.697158 2.047114 9.943604 6.902246 9.172783 7.633885 0.000000 6.027820 4.956953 3.264574 9.110765 9.177478 1.015821 2.636807 11.716922 6.965409 4.442187 6.329358 8.419140 2.109886 10.508271 7.025416 10.128600 8.744483 1.762344 0.000000 5.670465 3.598854 3.327382 8.344184 7.791267 2.633125 1.017933 10.298155 5.942362 3.821930 4.907941 7.349686 2.103266 9.116154 5.294133 9.308861 8.255016 3.637877 2.485680 0.000000 4.209864 1.830822 2.561958 6.627880 5.983523 3.286030 1.044960 8.493481 4.195540 2.416357 3.103006 5.572903 2.038197 7.309198 3.519224 7.568109 6.632524 4.080043 3.663366 1.807859 0.000000 2.1984077 0.2448050 0.2202769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4564 LenP2D= 15173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.79D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1012.92060073639 -1012.76525754013 0.155343196255 -1013.13954542186 -0.374287881727 -1013.18793449180 -0.048389069941 -1013.23380864933 -0.045874157533 -1013.24254799641 -0.008739347075 -1013.24368201035 -0.001134013941 -1013.24380228252 -0.000120272168 -1013.24380964605 -0.000007363533 -1013.24381294152 -0.000003295472 -1013.24379308921 0.000019852310 -1013.24379302035 0.000000068863 -1013.24379316346 -0.000000143113 -1013.24379324457 -0.000000081102 -1013.24379326693 -0.000000022360 -1013.24379326746 -0.000000000533 -1013.24379326756 -0.000000000105 -1013.24379326757 -0.000000000008 -1013.24379326758 -0.000000000008 -1013.24379327 19 1.010383447765e+03 -4.232144067677e+03 1.282787016422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87013699e+00 -2.07322542e+00 -1.01354611e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004254791 -0.071277903 0.017666914 -0.016482204 0.026534554 -0.007420298 0.026343770 -0.001678797 0.016359225 0.026569239 0.019394084 -0.000704996 -0.005988633 0.009712654 -0.003085304 0.004643805 0.001215662 0.017869427 0.001254623 -0.006704531 -0.027285729 -0.097983334 -0.021104357 -0.010324844 -0.021138081 0.003060756 -0.005168358 0.052745675 0.010954545 0.013335687 -0.005045312 0.022993520 -0.004641067 -0.048585330 -0.019252472 -0.002166848 0.000842319 -0.000934919 -0.018911025 0.101711572 0.018231579 0.011296405 -0.006085342 0.001703220 -0.000910299 -0.007014491 0.004882078 -0.001818267 0.002723076 -0.002697862 0.001441890 -0.001838285 0.001416252 0.003569641 -0.000694905 0.000325087 -0.000837315 0.000014999 -0.000321593 -0.003043224 -0.001738368 0.003548443 0.004778386 0.101711572 0.024609455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.29889310144 -1013.29893554575 -0.000042444311 -1013.29893186296 0.000003682796 -1013.29893653241 -0.000004669453 -1013.29893659490 -0.000000062488 -1013.29893664517 -0.000000050265 -1013.29893665615 -0.000000010982 -1013.29893665643 -0.000000000279 -1013.29893665644 -0.000000000014 -1013.29893665648 -0.000000000038 -1013.29893665647 0.000000000010 -1013.29893666 11 1.009467546352e+03 -4.174318619576e+03 1.254721641409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.128880 -14.051600 -14.042769 -14.039498 -14.019684 -14.010512 -14.007391 -13.980915 -10.051149 -10.020103 -10.009221 -9.951363 -9.950993 -9.941620 -7.730331 -5.752148 -5.748223 -5.741290 -0.946154 -0.912877 -0.898620 -0.838705 -0.833222 -0.828783 -0.789490 -0.746125 -0.694372 -0.638235 -0.605181 -0.562203 -0.550919 -0.534179 -0.530955 -0.506858 -0.489735 -0.462869 -0.446478 -0.424663 -0.414397 -0.401986 -0.391482 -0.362256 -0.335364 -0.317371 -0.303873 -0.276292 -0.276131 -0.262276 -0.256661 -0.256382 -0.244459 -0.218658 -0.214122 -0.190137 -0.098905 -0.050588 -0.032635 0.010606 0.015631 0.020437 0.029076 0.034183 0.063244 0.064528 0.080745 0.088982 0.105880 0.113549 0.125853 0.150307 0.150717 0.175025 0.201783 0.230306 0.238580 0.242686 0.248091 0.258813 0.265069 0.271973 0.289088 0.300357 0.305639 0.318970 0.323054 0.345034 0.345668 0.349639 0.364294 0.371686 0.387216 0.402702 0.412606 0.420630 0.433262 0.437692 0.438815 0.442832 0.455921 0.473165 0.476226 0.498326 0.504928 0.505700 0.525063 0.553073 0.566916 0.591572 0.599115 0.609424 0.615857 0.623149 0.638940 0.672824 0.686189 0.690978 0.710000 0.720613 0.749778 0.779214 0.822000 0.838881 0.848734 0.878359 0.889660 0.901886 0.922367 0.942958 0.962258 0.990772 0.999696 1.050538 1.083084 1.104149 1.129660 1.163391 1.235228 1.276773 1.318228 1.344474 1.371073 1.381100 1.432208 1.483705 5.080205 5.108751 5.220520 7.481033 22.305402 22.398078 22.429670 22.495156 22.573624 22.679669 31.402150 31.432656 31.454527 31.498245 31.515440 31.522565 31.530908 191.752642 121.095792 22.046067 22.045897 22.045527 22.046148 22.045919 22.045730 22.048972 15.960581 15.958354 15.956580 15.953881 15.954506 15.950047 18.392268 17.454452 17.459349 17.471106 1.864340 1.885447 1.896888 1.995894 2.098202 2.046266 2.206823 2.103504 1.947285 1.888843 1.838784 1.502385 1.652390 1.544429 1.644475 1.620300 1.631047 1.541783 1.681079 1.595969 1.200218 1.795004 1.197505 1.322583 1.904022 1.569060 1.402635 1.967525 1.483025 1.728538 1.997460 1.784853 1.962756 1.721712 1.841015 1.738552 1.804531 1.972518 2.007949 1.949219 1.924101 1.696172 2.077185 2.069786 1.820887 1.463189 1.353415 2.134476 1.458730 1.517751 1.640388 1.913932 1.966911 1.490041 2.041676 1.825282 1.503390 1.227487 1.425423 1.247325 1.367480 1.311116 1.412619 1.342438 1.748293 1.520166 1.737860 1.823561 1.429357 2.045822 1.585283 2.014660 2.329876 2.522518 2.555352 2.791473 1.641428 2.632311 2.397836 1.991164 2.954015 1.790633 2.029724 1.916285 3.089803 1.956706 2.942408 2.317274 2.454424 2.052645 2.762833 2.214198 2.651779 2.368558 2.105533 2.265155 2.288683 2.089958 2.540736 2.401030 2.674365 2.670413 2.787835 2.836713 3.058614 3.376037 3.193575 2.895368 2.860273 3.170261 2.955694 3.118595 3.009823 2.637649 2.929375 2.593198 2.858496 2.736048 3.087099 3.402949 3.579916 3.824230 3.865626 3.711954 3.962671 3.858445 13.838981 13.890340 13.871189 29.826227 57.408431 57.396800 57.400175 57.405917 57.400707 57.391794 80.073392 80.072305 80.074605 80.070477 80.062205 80.068997 80.070469 495.352815 1.009467546352D+03 PT1610.200S 2017-09-13T06:36:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N N C C C C C C H H H H H H H 0.353242 0.078736 0.019488 -0.683266 -0.073603 -0.632913 -0.636857 -0.051282 -0.221483 -0.466361 -0.302500 0.293956 0.250406 -0.259448 0.302424 0.366606 0.327013 0.344865 0.317156 0.306878 0.366941 0.00000 -14.01051 -14.00739 -13.98091 -10.05115 -10.02010 -10.00922 -9.95136 -9.95099 -9.94162 -7.73033 -5.75215 -5.74822 -5.74129 -0.94615 -0.91288 -0.89862 -0.83870 -0.83322 -0.82878 -0.78949 -0.74612 -0.69437 -0.63824 -0.60518 -0.56220 -0.55092 -0.53418 -0.53096 -0.50686 -0.48973 -0.46287 -0.44648 -0.42466 -0.41440 -0.40199 -0.39148 -0.36226 -0.33536 -0.31737 -0.30387 -0.27629 -0.27613 -0.26228 -0.25666 -0.25638 -0.24446 -0.21866 -0.21412 -0.19014 -0.09890 -0.05059 -0.03264 0.01061 0.01563 0.02044 0.02908 0.03418 0.06324 0.06453 0.08075 0.08898 0.10588 0.11355 0.12585 0.15031 0.15072 0.17503 0.20178 0.23031 0.23858 0.24269 0.24809 0.25881 0.26507 0.27197 0.28909 0.30036 0.30564 0.31897 0.32305 0.34503 0.34567 0.34964 0.36429 0.37169 0.38722 0.40270 0.41261 0.42063 0.43326 0.43769 0.43882 0.44283 0.45592 0.47317 0.47623 0.49833 0.50493 0.50570 0.52506 0.55307 0.56692 0.59157 0.59911 0.60942 0.61586 0.62315 0.63894 0.67282 0.68619 0.69098 0.71000 0.72061 0.74978 0.77921 0.82200 0.83888 0.84873 0.87836 0.88966 0.90189 0.92237 0.94296 0.96226 0.99077 0.99970 1.05054 1.08308 1.10415 1.12966 1.16339 1.23523 1.27677 1.31823 1.34447 1.37107 1.38110 1.43221 1.48371 5.08021 5.10875 5.22052 7.48103 22.30540 22.39808 22.42967 22.49516 22.57362 22.67967 31.40215 31.43266 31.45453 31.49824 31.51544 31.52257 31.53091 191.75264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12888 -14.05160 -14.04277 -14.03950 -14.01968 -14.01051 -14.00739 -13.98091 -10.05115 -10.02010 -10.00922 -9.95136 -9.95099 -9.94162 -7.73033 -5.75215 -5.74822 -5.74129 -0.94615 -0.91288 -0.89862 -0.83870 -0.83322 -0.82878 -0.78949 -0.74612 -0.69437 -0.63824 -0.60518 -0.56220 -0.55092 -0.53418 -0.53096 -0.50686 -0.48973 -0.46287 -0.44648 -0.42466 -0.41440 -0.40199 -0.39148 -0.36226 -0.33536 -0.31737 -0.30387 -0.27629 -0.27613 -0.26228 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0.53550 -1.44564 1.13460 1.10651 -0.46934 -0.19672 -0.18024 -1.06229 0.08999 -0.65956 0.93188 0.97139 1.88177 0.56645 -0.32083 1.60469 0.60847 -1.36473 -2.25028 -1.25462 -0.38339 0.79358 0.27771 -0.17019 -0.37192 -0.20190 -0.22507 0.00020 -0.04759 -0.04640 0.07058 -0.00679 -0.02748 -0.01273 0.02590 0.04452 -0.02511 -0.04023 0.00220 -0.08801 0.01558 -0.01245 -0.03308 0.02074 0.01427 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22729 0.97869 1.00618 1.09056 0.87054 1.79041 1.80167 1.80288 0.21145 0.21006 0.20992 0.60364 0.74420 0.75896 0.31539 0.68797 0.72885 1.15967 0.83047 0.87160 0.74964 0.99364 0.97819 0.98109 0.11540 0.22238 0.26819 1.15951 0.83064 0.86573 0.68718 0.90488 1.06026 1.03933 -0.10747 0.32079 0.30772 1.15907 0.83133 0.82148 0.73952 0.99955 1.06673 1.08299 0.25130 0.34194 0.36689 1.15952 0.83061 0.87161 0.67719 0.92429 1.03473 1.03912 -0.04762 0.28017 0.30732 1.15905 0.83138 0.82206 0.72179 0.95555 1.08896 1.11481 0.15995 0.36432 0.39874 1.15910 0.83131 0.82601 0.72994 1.03691 1.04779 1.06530 0.27271 0.31670 0.34653 1.16042 0.82969 0.94667 0.75320 1.02052 0.84482 0.84421 0.17469 0.25516 0.25602 1.17432 0.81405 0.74160 0.61605 0.87940 0.86282 0.87363 -0.03927 0.12927 0.17334 1.17450 0.81417 0.77650 0.47867 0.88990 0.82220 0.81748 0.00764 0.19826 0.20587 1.17441 0.81412 0.77163 0.45921 0.85594 0.87799 0.85261 0.12437 0.14144 0.15066 1.17446 0.81411 0.78191 0.26774 0.91799 0.80930 0.80263 -0.09500 0.09351 0.11105 1.17446 0.81443 0.78476 0.18056 0.87167 0.82388 0.81925 0.01040 0.12965 0.13825 1.17447 0.81410 0.77693 0.30624 0.92862 0.81930 0.81765 0.16396 0.22704 0.22925 0.50699 0.19644 0.48411 0.15167 0.48926 0.17581 0.48350 0.16146 0.49223 0.18731 0.49299 0.19647 0.45012 0.12564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N N C C C C C C H H H H H H H 0.220270 -0.170276 -0.068569 -0.660795 -0.076943 -0.616623 -0.632303 -0.085393 -0.225225 -0.185173 -0.222376 0.322311 0.252676 -0.257569 0.296567 0.364218 0.334926 0.355041 0.320460 0.310541 0.424235 0.00000 4.58780600e+00 -6.50805140e-01 2.14629275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.6610 -1.6542 0.5455 11.7904 -84.6768 -85.4215 -84.5782 14.5548 -17.6463 -7.6085 0.2154 -0.5293 0.3139 14.5548 -17.6463 -7.6085 545.0076 74.7473 14.2760 -4.1218 -24.1899 1.1516 0.9545 25.9436 10.5409 -5.2488 -5294.0522 -451.1052 -362.3964 308.8796 -234.6652 112.7125 105.7329 112.2516 107.2595 -887.4191 -854.1141 -110.5219 -72.2694 19.1380 76.5452 0 -1013.2989367 3.111E-9 1.456E-4 0.1601262,-0.3935298,0.2334036,10.8211311,-13.1195714,-5.6567531 C01 [X(C6H7N7S1)] 4.587806 -0.6508051 0.2146293 @ -0.000419818 0.000107139 -0.000012757 0.000019030 -0.000188526 0.000160921 0.000054004 -0.000289286 0.000208242 0.000085150 -0.000019097 -0.000014015 -0.000031294 0.000040587 0.000002998 -0.000194438 0.000012205 0.000136639 -0.000107202 0.000185679 0.000075022 0.000053693 0.000025689 0.000034967 0.000370334 -0.000251604 0.000140005 0.000153592 0.000440932 -0.000378179 -0.000227704 0.000098103 -0.000051805 -0.000030253 0.000006573 0.000130394 0.000037235 0.000079849 -0.000221768 -0.000053443 -0.000060139 -0.000062468 0.000042951 0.000015526 -0.000020271 -0.000038801 0.000026670 -0.000016577 -0.000021953 -0.000021010 -0.000010297 0.000100098 0.000054163 -0.000022181 0.000066937 -0.000079404 -0.000078679 -0.000032296 -0.000005438 0.000038798 0.000174176 -0.000178610 -0.000038989 202.1760999999999 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000178728 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7N7S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1760999999999 0 1 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1841.inp" -scrdir="/scratch/" chk=000178728-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000145 0.020872 0.007473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.518186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.8304903865 162 376 162 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1760999999999 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683997 0.000000 2.763615 2.449930 0.000000 3.160031 4.802207 5.863912 0.000000 4.105594 4.272118 6.205633 2.393063 0.000000 5.065736 4.272182 2.317366 8.181267 8.394253 0.000000 4.652806 2.670755 2.400756 7.355765 6.924155 2.377360 0.000000 6.377213 6.811295 8.699472 3.671574 2.542200 10.920922 9.453085 0.000000 1.819255 2.365092 3.860671 2.445900 2.394643 6.116222 4.976149 4.842353 0.000000 1.849977 1.362736 1.351363 4.704211 4.859994 3.573736 2.804033 7.365724 2.542904 0.000000 2.641361 1.380137 3.598646 3.758752 2.900686 5.610705 4.023991 5.435341 1.392916 2.285298 0.000000 2.897105 3.751398 5.281472 1.380200 1.340783 7.559284 6.402431 3.488116 1.456220 3.986754 2.539632 0.000000 4.042562 2.902026 1.353742 7.048444 7.075489 1.376347 1.368046 9.612416 4.857873 2.350675 4.253944 6.312838 0.000000 5.240379 5.608720 7.499420 2.808147 1.336704 9.713469 8.258001 1.208751 3.648648 6.162100 4.235870 2.344126 8.403668 0.000000 3.696470 2.150738 4.556594 4.204571 2.674375 6.402614 4.536938 5.060418 2.180212 3.299640 1.090213 2.845117 5.026683 3.924227 0.000000 4.177083 5.737359 6.884217 1.020816 2.623123 9.201581 8.330498 3.080185 3.372831 5.713429 4.604637 2.079775 8.060998 2.513892 4.892815 0.000000 2.718433 4.860939 5.481357 1.018159 3.313906 7.775163 7.243369 4.667721 2.660060 4.474110 4.052430 2.104881 6.752214 3.825975 4.708951 1.754334 0.000000 4.995890 4.752214 2.450713 8.155758 8.655277 1.017437 3.275268 11.140242 6.297932 3.801127 6.009108 7.697158 2.047114 9.943605 6.902246 9.172783 7.633886 0.000000 6.027819 4.956953 3.264574 9.110765 9.177479 1.015821 2.636807 11.716921 6.965409 4.442187 6.329357 8.419139 2.109886 10.508271 7.025416 10.128599 8.744484 1.762344 0.000000 5.670465 3.598853 3.327381 8.344184 7.791267 2.633124 1.017933 10.298154 5.942362 3.821929 4.907941 7.349685 2.103266 9.116154 5.294133 9.308861 8.255016 3.637877 2.485679 0.000000 4.209864 1.830822 2.561958 6.627880 5.983524 3.286031 1.044960 8.493481 4.195540 2.416358 3.103006 5.572903 2.038198 7.309198 3.519224 7.568109 6.632525 4.080043 3.663366 1.807859 0.000000 C6H7N7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1760999999999 AuxInfo=1/0/N:11,14,9,12,13,10,8,4,6,7,2,5,3,1/E:(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.1,11.2,12.2,13.2/rA:21SN2N2NN2NNN1C3C3C3C3C3C2HHHHHHH/rB:;;;;;;;s1;s1s2s3;s2s9;s4s5s9;s3s6s7;s5s8;s11;s4;s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1984075 0.2448049 0.2202769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4564 LenP2D= 15173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.79D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1013.01722492488 -1012.88778923633 0.129435688559 -1013.19041980077 -0.302630564443 -1013.18621968529 0.004200115481 -1013.28389086605 -0.097671180763 -1013.29604995641 -0.012159090363 -1013.29876203724 -0.002712080827 -1013.29895823466 -0.000196197415 -1013.29898119036 -0.000022955699 -1013.29898674395 -0.000005553594 -1013.29896019890 0.000026545053 -1013.29896011256 0.000000086332 -1013.29896030113 -0.000000188561 -1013.29896035281 -0.000000051687 -1013.29896037352 -0.000000020706 -1013.29896037479 -0.000000001268 -1013.29896037494 -0.000000000151 -1013.29896037497 -0.000000000031 -1013.29896037497 0.000000000000 -1013.29896037 19 1.009467471398e+03 -4.174318459720e+03 1.254721537560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337991. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 1.38D+03 3.38D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 4.54D+02 4.84D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 2.64D+00 2.13D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 2.38D-03 7.83D-03. 57 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 9.32D-07 1.12D-04. 14 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 6.83D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 7.48D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.196 -2.291 125.428 -0.058 -0.029 51.782 694.193 -2.646 293.976 -0.342 -0.197 74.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695S 2017-09-13T06:39:37.000+02:00 -88.12889 -14.05160 -14.04277 -14.03949 -14.01968 -14.01051 -14.00739 -13.98092 -10.05115 -10.02011 -10.00923 -9.95137 -9.95100 -9.94162 -7.73033 -5.75215 -5.74822 -5.74130 -0.94615 -0.91288 -0.89862 -0.83871 -0.83322 -0.82878 -0.78949 -0.74613 -0.69437 -0.63824 -0.60518 -0.56220 -0.55092 -0.53418 -0.53096 -0.50686 -0.48974 -0.46287 -0.44648 -0.42466 -0.41440 -0.40199 -0.39148 -0.36226 -0.33537 -0.31737 -0.30387 -0.27629 -0.27613 -0.26228 -0.25666 -0.25638 -0.24446 -0.21866 -0.21412 -0.19014 -0.09890 -0.05059 -0.03264 0.01060 0.01563 0.02044 0.02907 0.03418 0.06324 0.06453 0.08075 0.08897 0.10588 0.11355 0.12585 0.15032 0.15071 0.17500 0.20177 0.23026 0.23856 0.24261 0.24812 0.25878 0.26506 0.27198 0.28909 0.30035 0.30565 0.31895 0.32303 0.34501 0.34566 0.34963 0.36427 0.37169 0.38721 0.40267 0.41261 0.42063 0.43321 0.43770 0.43881 0.44282 0.45591 0.47317 0.47622 0.49833 0.50492 0.50568 0.52507 0.55308 0.56690 0.59157 0.59911 0.60940 0.61584 0.62314 0.63893 0.67282 0.68614 0.69093 0.70997 0.72060 0.74977 0.77919 0.82195 0.83889 0.84872 0.87836 0.88966 0.90187 0.92234 0.94293 0.96225 0.99076 0.99968 1.05052 1.08306 1.10408 1.12961 1.16337 1.23524 1.27682 1.31819 1.34447 1.37100 1.38107 1.43221 1.48370 5.08022 5.10876 5.22052 7.48103 22.30540 22.39808 22.42966 22.49516 22.57362 22.67966 31.40215 31.43266 31.45453 31.49825 31.51544 31.52257 31.53091 191.75264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N N C C C C C C H H H H H H H 0.220314 -0.170161 -0.068479 -0.660749 -0.076944 -0.616679 -0.632353 -0.085393 -0.225347 -0.185333 -0.222308 0.322325 0.252722 -0.257578 0.296548 0.364227 0.334915 0.355050 0.320467 0.310536 0.424219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N N N N N N C C C C C C 0.220314 -0.170161 -0.068479 0.038394 -0.076944 0.058838 0.102402 -0.085393 -0.225347 -0.185333 0.074239 0.322325 0.252722 -0.257578 0.00000 -4.57759640e+00 7.50096962e-01 1.87304290e-02 3.30195912e+02 -2.29147677e+00 1.25427983e+02 -5.82985062e-02 -2.87193917e-02 5.17815126e+01 -0.0026 -0.0025 -0.0010 2.4213 6.0723 6.5936 43.3580 53.1736 73.2960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3435 53.1422 73.2960 93.9196 113.1838 145.8558 183.3210 211.7512 247.2523 301.6998 319.0386 345.7500 376.1433 439.3557 465.0219 488.5894 494.7000 503.2746 512.8880 542.0547 556.4523 581.4705 604.4384 627.7252 685.6877 691.0442 700.2089 728.7413 785.7073 890.3933 898.1166 901.9287 933.7870 1030.3416 1072.1404 1086.0841 1138.7384 1173.1951 1247.4612 1266.3272 1408.6339 1464.0783 1508.2107 1531.8923 1546.5364 1566.4034 1615.4339 1641.1018 1652.1508 2114.1691 3126.3650 3206.7378 3514.1341 3557.6526 3611.5435 3660.1884 3711.1472 6.0595 5.3262 8.8105 5.2180 8.8111 6.3607 8.1106 4.7934 7.9526 1.3373 3.1029 8.1063 5.2165 4.0460 1.2700 3.1300 3.8334 1.4251 4.9856 3.6888 1.1612 1.2676 9.5235 6.7389 8.6112 8.0130 6.6336 5.8248 6.9364 1.3388 1.1433 6.1941 6.4601 1.7312 1.9763 2.0137 1.8367 5.3236 1.8148 6.7024 5.5933 4.5651 2.4107 5.0627 3.4569 4.5002 1.6155 1.2772 1.6497 12.5769 1.0705 1.0960 1.0460 1.0455 1.0859 1.1043 1.1053 0.0067 0.0089 0.0279 0.0271 0.0665 0.0797 0.1606 0.1266 0.2864 0.0717 0.1861 0.5710 0.4348 0.4602 0.1618 0.4402 0.5527 0.2127 0.7727 0.6386 0.2118 0.2525 2.0500 1.5645 2.3854 2.2545 1.9163 1.8225 2.5229 0.6254 0.5433 2.9688 3.3188 1.0828 1.3384 1.3995 1.4032 4.3172 1.6639 6.3324 6.5391 5.7654 3.2309 6.9999 4.8714 6.5057 2.4840 2.0266 2.6531 33.1211 6.1648 6.6406 7.6104 7.7963 8.3452 8.7164 8.9694 3.1716 15.8388 3.3542 0.1769 5.7131 9.2820 5.1002 1.0884 4.8846 6.1371 15.2019 10.5624 13.6979 1.3656 62.8322 22.1226 9.0410 396.9589 11.1317 72.7128 0.0487 160.9671 9.3366 2.5941 33.5249 8.1077 19.4519 2.0783 13.1070 76.9619 97.1305 11.6010 39.8518 4.2179 15.6094 6.1191 95.4493 32.3731 89.3780 146.9712 64.3407 261.1414 899.5509 854.3672 430.2039 261.7168 230.6689 370.5460 951.2256 260.0557 258.2945 1.6070 64.8504 166.0157 68.0345 34.9618 47.6733 16 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 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