Gaussian 09 GINC-KIMIK2035 CBGUSER 000080525 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.2317999999999 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3718.inp" -scrdir="/scratch/" chk=000080525.chk nprocshared=4 mem=7GB #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 000080525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 R22 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 6 8 8 13 14 21 14 7 8 7 9 10 11 15 12 16 12 17 18 14 19 20 1.7243 1.7104 1.7504 1.8118 1.3571 0.9809 1.2244 1.3873 1.3126 1.3982 1.4041 1.4118 1.3972 1.0857 1.3979 1.0863 1.3905 1.0868 1.0866 1.5017 1.0945 1.0938 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 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 A31 A32 A33 A34 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 19 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 21 8 7 9 9 6 10 10 2 5 5 11 15 15 12 16 16 12 17 17 11 18 18 14 19 20 19 20 20 4 13 13 89.6699 100.6024 111.8994 109.5654 109.0859 129.037 121.8771 115.1709 126.1458 118.6833 122.368 116.5079 121.1241 118.2913 121.2501 120.4586 119.7412 120.3272 119.9316 120.8668 119.4681 119.6651 120.5404 119.6275 119.8321 109.4142 108.9046 111.0825 108.9893 108.47 109.9501 123.2912 112.7212 123.9833 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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 6 6 13 13 8 8 8 21 21 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 17 17 2 2 19 19 20 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 9 2 5 1 5 14 19 20 4 13 6 10 1 2 5 10 5 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 3 4 3 4 3 4 0.0039 -179.9913 179.9975 -0.0052 -179.9996 0.0033 179.9996 60.9625 -60.2729 -0.2779 -179.5582 -0.0015 179.9984 0.0047 -179.998 -0.0022 179.9979 179.9934 -0.0065 179.9962 -0.0061 0.0016 179.9992 -179.9925 -0.0006 0.0074 179.9993 0.0026 179.9989 -179.9951 0.0012 -0.0035 -179.998 -179.9954 0.0102 -0.0016 179.9928 -179.9979 -0.0034 -150.8484 29.8772 -31.8636 148.8619 87.8309 -91.4436 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|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-06 111 126 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= 5671 NPrTT= 28279 LenC2= 4907 LenP2D= 15915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.65D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00235 0.01022 0.01851 0.01902 0.02007 0.02025 0.02051 0.02077 0.02152 0.02156 0.02179 0.02236 0.02268 0.03108 0.04155 0.06251 0.07198 0.10413 0.11150 0.14252 0.15652 0.16000 0.16007 0.16017 0.16073 0.19004 0.22013 0.22074 0.22735 0.24629 0.25015 0.25033 0.25092 0.25175 0.26592 0.28040 0.29353 0.31465 0.33176 0.34288 0.34410 0.35194 0.35228 0.35268 0.35378 0.40214 0.41163 0.44339 0.45441 0.46002 0.46853 0.47813 0.51192 0.52600 0.63387 0.94862 RFO step: Lambda=-6.80772411D-07. 1 2 0.00082401 0.00000058 0.00000057 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A31 A32 A33 A34 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.43515 3.50749 3.40040 3.56701 2.64361 1.88186 2.35760 2.66848 2.48425 2.71025 2.65910 2.67258 2.67239 2.06760 2.66327 2.06735 2.68438 2.06951 2.06948 2.86116 2.08136 2.08149 1.50789 1.68789 1.91138 1.95271 1.92733 2.23276 2.12310 2.01148 2.18433 2.08738 2.05588 2.02537 2.20193 2.05912 2.12070 2.10336 2.07603 2.08227 2.12489 2.11083 2.08185 2.09050 2.10992 2.08739 2.08588 1.90204 1.90666 1.90570 1.93721 1.93686 1.87491 2.14744 1.91042 2.22532 0.00008 3.14153 -3.14157 0.00004 3.14119 -0.00042 3.14137 1.02216 -1.02361 0.00067 -3.14052 0.00021 -3.14146 -0.00015 3.14146 -0.00018 3.14149 3.14155 0.00003 -3.14138 0.00021 0.00005 -3.14154 3.14158 0.00012 -0.00009 -3.14155 -0.00006 3.14158 3.14153 -0.00001 0.00008 -3.14155 3.14154 -0.00009 0.00000 -3.14156 3.14154 -0.00002 -3.14015 0.00188 -1.03964 2.10238 1.04393 -2.09723 0.00023 -0.00008 -0.00001 0.00014 0.00020 -0.00004 -0.00026 0.00001 -0.00028 -0.00024 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00011 -0.00001 -0.00002 -0.00012 -0.00003 -0.00005 -0.00005 0.00004 -0.00002 0.00004 -0.00006 -0.00001 0.00008 0.00004 -0.00002 -0.00002 -0.00007 0.00004 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00136 -0.00033 0.00049 0.00089 0.00039 -0.00001 -0.00011 0.00014 -0.00040 -0.00039 -0.00019 0.00000 0.00007 -0.00006 -0.00001 -0.00002 -0.00015 -0.00004 -0.00004 -0.00047 -0.00012 -0.00003 -0.00022 -0.00023 -0.00036 -0.00002 -0.00026 0.00002 0.00024 0.00015 -0.00007 -0.00008 -0.00029 0.00035 -0.00006 -0.00015 0.00016 0.00000 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00012 -0.00024 -0.00066 0.00044 0.00015 0.00041 -0.00024 0.00012 0.00013 -0.00005 -0.00011 0.00037 0.00002 0.00106 0.00145 -0.00044 -0.00075 -0.00074 0.00050 0.00117 -0.00005 0.00003 0.00001 -0.00037 0.00006 -0.00001 0.00012 0.00004 0.00005 -0.00001 -0.00002 -0.00007 -0.00013 -0.00009 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00268 0.00338 0.00257 0.00328 0.00347 0.00418 0.00016 -0.00014 -0.00015 0.00015 0.00021 -0.00003 -0.00015 -0.00003 -0.00009 -0.00021 0.00004 0.00000 -0.00001 -0.00003 0.00005 -0.00002 -0.00006 0.00001 -0.00002 -0.00002 0.00003 -0.00012 0.00002 0.00032 0.00008 0.00001 -0.00010 -0.00009 0.00019 0.00009 -0.00002 -0.00007 -0.00013 -0.00001 0.00014 -0.00013 0.00013 0.00000 -0.00004 0.00012 -0.00008 -0.00001 -0.00007 0.00007 0.00006 -0.00010 0.00004 0.00003 -0.00070 0.00035 -0.00011 0.00023 0.00020 -0.00008 0.00001 0.00007 0.00006 0.00011 -0.00043 -0.00021 -0.00080 -0.00104 0.00176 0.00231 0.00227 -0.00078 -0.00161 -0.00025 -0.00023 0.00030 0.00054 0.00009 0.00007 0.00004 0.00001 -0.00017 -0.00002 -0.00011 0.00004 0.00007 -0.00003 0.00009 -0.00001 0.00010 0.00011 -0.00005 -0.00004 -0.00010 -0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00259 -0.00346 -0.00351 -0.00438 -0.00318 -0.00405 0.00151 -0.00047 0.00035 0.00103 0.00060 -0.00004 -0.00026 0.00011 -0.00049 -0.00059 -0.00015 0.00000 0.00007 -0.00009 0.00004 -0.00005 -0.00020 -0.00003 -0.00005 -0.00048 -0.00009 -0.00015 -0.00020 0.00009 -0.00029 -0.00002 -0.00036 -0.00007 0.00043 0.00023 -0.00009 -0.00014 -0.00042 0.00034 0.00008 -0.00028 0.00028 0.00000 -0.00006 0.00007 -0.00001 0.00000 -0.00007 0.00007 0.00005 -0.00004 -0.00001 -0.00009 -0.00094 -0.00031 0.00032 0.00038 0.00061 -0.00033 0.00013 0.00020 0.00001 0.00001 -0.00006 -0.00019 0.00026 0.00041 0.00132 0.00156 0.00153 -0.00029 -0.00044 -0.00030 -0.00019 0.00031 0.00017 0.00015 0.00005 0.00016 0.00005 -0.00012 -0.00003 -0.00012 -0.00003 -0.00006 -0.00012 0.00005 -0.00001 0.00009 0.00007 0.00000 -0.00002 -0.00009 -0.00006 -0.00002 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00009 -0.00008 -0.00093 -0.00110 0.00030 0.00013 3.43666 3.50702 3.40075 3.56805 2.64420 1.88182 2.35734 2.66858 2.48376 2.70966 2.65895 2.67258 2.67245 2.06751 2.66330 2.06731 2.68417 2.06948 2.06942 2.86068 2.08127 2.08134 1.50769 1.68798 1.91109 1.95270 1.92697 2.23269 2.12353 2.01171 2.18424 2.08723 2.05547 2.02571 2.20201 2.05884 2.12098 2.10336 2.07597 2.08234 2.12488 2.11083 2.08178 2.09057 2.10997 2.08735 2.08587 1.90194 1.90572 1.90540 1.93753 1.93724 1.87552 2.14712 1.91055 2.22552 0.00009 3.14153 3.14156 -0.00015 3.14146 -0.00001 -3.14050 1.02371 -1.02208 0.00038 -3.14096 -0.00009 3.14154 0.00016 -3.14156 -0.00002 3.14154 -3.14148 0.00008 -3.14151 0.00018 -0.00007 -3.14158 3.14152 -0.00001 -0.00004 -3.14156 0.00003 -3.14153 3.14153 -0.00003 -0.00001 3.14158 3.14152 -0.00008 0.00001 -3.14158 3.14157 -0.00002 -3.14006 0.00180 -1.04058 2.10128 1.04422 -2.09710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000063 0.003820 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.733721e-07 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 R22 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 6 8 8 13 14 21 14 7 8 7 9 10 11 15 12 16 12 17 18 14 19 20 1.8178 1.8561 1.7994 1.8876 1.3989 0.9958 1.2476 1.4121 1.3146 1.4342 1.4071 1.4143 1.4142 1.0941 1.4093 1.094 1.4205 1.0951 1.0951 1.5141 1.1014 1.1015 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A29 A30 A31 A32 A33 A34 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 19 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 21 8 7 9 9 6 10 10 2 5 5 11 15 15 12 16 16 12 17 17 11 18 18 14 19 20 19 20 20 4 13 13 86.3956 96.7089 109.5141 111.8821 110.4279 127.9275 121.6446 115.249 125.153 119.598 117.7934 116.0454 126.1613 117.9792 121.507 120.5138 118.9475 119.3052 121.7474 120.9415 119.2815 119.777 120.8893 119.5988 119.5119 108.9787 109.2435 109.1888 110.9938 110.9739 107.4242 123.0394 109.459 127.5016 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 6 6 13 13 8 8 8 21 21 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 17 17 2 2 19 19 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 7 9 2 5 1 5 14 19 20 4 13 6 10 1 2 5 10 5 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 3 4 3 4 3 0.0044 179.9961 180.0013 0.0023 179.9772 -0.0239 -180.0127 58.5652 -58.6486 0.0381 -179.9384 0.012 180.0077 -0.0084 -180.0073 -0.0102 179.9939 -180.0025 0.0015 -179.988 0.0118 0.0029 -179.9972 179.9993 0.0067 -0.0052 -179.9978 -0.0036 -180.0005 179.9965 -0.0004 0.0046 180.0025 179.9969 -0.0051 -0.0001 -179.998 179.9968 -0.0011 -179.9174 0.1074 -59.5673 120.4576 59.8126 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 218.2317999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032312 0.000000 6.711716 3.889687 0.000000 5.960368 2.952364 2.272684 0.000000 2.579269 2.676164 5.068994 5.083973 0.000000 1.724266 4.148931 7.310846 6.989410 2.351480 0.000000 2.550402 3.881262 6.422851 6.448784 1.387308 1.398163 0.000000 1.710435 1.750358 5.077626 4.580575 1.312608 2.421713 2.206174 0.000000 2.827421 5.533173 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 0.74102 1.22737 0.97755 1.00650 1.09122 0.82385 1.79096 1.80020 1.80747 0.21099 0.20928 0.20873 0.61767 0.74010 0.82491 0.21302 0.46068 0.82225 0.74104 1.22734 0.97782 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0.30673 1.17456 0.81396 0.80720 0.19057 0.91763 0.80403 0.74656 0.11100 0.08812 0.13443 0.51804 0.23262 0.51660 0.22735 0.51888 0.24346 0.51901 0.24301 0.50329 0.18243 0.50221 0.17973 0.47518 0.13420 1.2061 1.9330 -0.5637 2.3471 -77.0954 -93.5769 -98.0120 -11.3578 3.9968 2.2348 12.4660 -4.0155 -8.4505 -11.3578 3.9968 2.2348 5.5571 67.6030 5.8907 31.6527 85.6739 -25.3013 -4.6256 21.7782 3.1545 -4.1603 -4031.2492 -898.9490 -133.8386 -386.4013 164.6612 20.7574 -1.4698 -7.5786 -10.0559 -937.8101 -900.6452 -186.0974 25.4084 -1.0168 -11.0254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.2317999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130112 0.000000 6.922820 4.045179 0.000000 6.121384 2.994948 2.327366 0.000000 2.704808 2.785263 5.115621 5.237970 0.000000 1.817803 4.273383 7.444422 7.178639 2.403891 0.000000 2.679785 4.007533 6.488523 6.630792 1.412097 1.434202 0.000000 1.856085 1.799416 5.133167 4.664064 1.314607 2.515000 2.259629 0.000000 2.903260 5.659902 8.814230 8.583206 3.718281 1.407135 2.480840 3.919183 0.000000 4.032500 5.276894 7.163907 7.674230 2.508757 2.461857 1.414269 3.609001 2.871153 0.000000 4.166530 6.599703 9.300352 9.392910 4.230408 2.418065 2.823182 4.802171 1.414165 2.461636 0.000000 4.607607 6.439776 8.569325 8.994135 3.763836 2.804802 2.432248 4.679608 2.466466 1.409340 1.420511 0.000000 4.548855 1.887582 2.379202 2.479669 2.911528 5.127365 4.323078 2.755805 6.519653 5.244008 7.140942 6.599710 0.000000 5.812507 2.777450 1.398936 1.247590 4.423221 6.585193 5.835261 4.131599 7.987238 6.741504 8.650051 8.107299 1.514061 0.000000 3.136541 6.169958 9.602050 9.153419 4.591474 2.187765 3.478396 4.544654 1.094125 3.965248 2.183625 3.458346 7.256692 8.674656 0.000000 4.845575 5.513798 6.736849 7.571821 2.770038 3.451106 2.170616 4.043536 3.965044 1.093995 3.462184 2.192166 5.093034 6.524153 5.059162 0.000000 5.066902 7.653032 10.391723 10.475243 5.325355 3.412116 3.918256 5.861364 2.171208 3.448247 1.095140 2.182279 8.235503 9.743952 2.505368 4.363311 0.000000 5.701683 7.410728 9.219212 9.840935 4.668741 3.899817 3.425951 5.685431 3.451341 2.170292 2.179394 1.095119 7.398657 8.885121 4.353542 2.525974 2.503848 0.000000 4.692984 2.479208 2.657504 3.191860 2.757609 5.027785 4.093185 2.896935 6.372582 4.870170 6.873954 6.235680 1.101409 2.168035 7.174328 4.632478 7.960201 6.974110 0.000000 4.692526 2.478500 2.659120 3.190260 2.758570 5.027976 4.093925 2.896924 6.372764 4.871276 6.874443 6.236554 1.101476 2.167837 7.174281 4.633966 7.960646 6.975142 1.775643 0.000000 7.744204 4.746308 0.995838 2.414172 6.073954 8.371569 7.458891 6.001219 9.753321 8.158129 10.276271 9.562707 3.255536 1.969625 10.511562 7.729603 11.369159 10.214768 3.575884 3.576493 0.000000 1.4174981 0.2461356 0.2099966 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= 163 163 163 163 163 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 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= 5671 NPrTT= 28279 LenC2= 4881 LenP2D= 15727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1347.25632929533 -1347.05779408212 0.198535213202 -1347.50910167955 -0.451307597421 -1347.48633357013 0.022768109417 -1347.57864607667 -0.092312506543 -1347.60178998110 -0.023143904429 -1347.60401676026 -0.002226779158 -1347.60414903464 -0.000132274378 -1347.60418468496 -0.000035650325 -1347.60418637056 -0.000001685600 -1347.60425527691 -0.000068906346 -1347.60425542474 -0.000000147827 -1347.60425532077 0.000000103966 -1347.60425549626 -0.000000175486 -1347.60425550998 -0.000000013727 -1347.60425551018 -0.000000000198 -1347.60425551022 -0.000000000036 -1347.60425551020 0.000000000019 -1347.60425551 18 1.344118700702e+03 -5.223095789702e+03 1.509684250354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74509437e-01 7.60511681e-01 -2.21781449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007087425 -0.078836775 -0.005939832 -0.015107420 -0.041193966 0.000400336 0.004906049 0.026778736 -0.012671383 -0.025605086 -0.031751367 0.014026116 -0.002948095 0.019761305 0.001652758 0.033849006 0.004768395 0.000143056 0.007487571 0.031032036 0.002570922 -0.029641292 0.035816997 0.002100891 -0.002640592 -0.008463313 -0.000657074 -0.003718831 0.007079032 0.000566175 0.014008064 -0.013929330 -0.001101281 -0.007604975 0.016895221 0.001295440 -0.003474496 0.025792581 -0.009146892 0.018679475 -0.002930003 0.000565911 0.002514133 -0.005449942 -0.000423542 -0.004798593 0.003828281 0.000318050 0.005653314 -0.001441373 -0.000120198 0.002801299 0.004981815 0.000359348 0.004335896 0.005861610 0.001345041 0.005693674 0.003554604 0.002922483 -0.011476524 -0.002154547 0.001793676 0.078836775 0.016967670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.62662047723 -1347.62667918345 -0.000058706214 -1347.62667513414 0.000004049307 -1347.62668049178 -0.000005357641 -1347.62668052248 -0.000000030701 -1347.62668055719 -0.000000034705 -1347.62668055832 -0.000000001136 -1347.62668055839 -0.000000000065 -1347.62668055843 -0.000000000049 -1347.62668055845 -0.000000000014 -1347.62668056 10 1.342972059241e+03 -5.173817328161e+03 1.485808188410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V -88.129627 -88.125600 -18.829909 -18.788620 -14.021568 -10.063133 -9.999435 -9.961831 -9.956210 -9.953933 -9.927423 -9.920909 -9.920430 -9.918849 -7.730665 -7.726347 -5.752753 -5.749909 -5.748691 -5.744407 -5.741283 -5.735303 -1.037647 -0.958905 -0.905320 -0.790840 -0.763994 -0.740900 -0.696602 -0.682010 -0.653255 -0.575583 -0.562163 -0.551649 -0.514249 -0.473076 -0.451916 -0.448881 -0.447086 -0.430121 -0.427815 -0.403501 -0.392367 -0.374953 -0.371905 -0.365258 -0.354225 -0.337802 -0.323390 -0.322122 -0.312728 -0.295697 -0.278311 -0.257768 -0.256530 -0.243105 -0.220716 -0.207085 -0.074076 -0.070009 -0.048797 -0.040387 -0.032187 -0.015916 0.001167 0.033375 0.075714 0.093592 0.094921 0.110197 0.124101 0.132358 0.135738 0.141230 0.156421 0.170550 0.197949 0.205144 0.215968 0.224860 0.250668 0.254472 0.260341 0.262211 0.275685 0.283307 0.308328 0.320842 0.324033 0.324061 0.340529 0.345511 0.352183 0.353227 0.363748 0.368093 0.390713 0.394888 0.398938 0.409924 0.411453 0.417312 0.430474 0.459122 0.471468 0.486950 0.490845 0.508453 0.540479 0.561991 0.566908 0.574169 0.582564 0.597707 0.599069 0.604595 0.612148 0.625769 0.636410 0.654519 0.683215 0.693770 0.711050 0.730069 0.771027 0.773606 0.803404 0.839721 0.876003 0.897536 0.910276 0.925486 0.940294 0.979602 0.989281 1.002416 1.041544 1.049363 1.070461 1.126943 1.130890 1.184437 1.234865 1.265295 1.436167 1.473835 1.543356 1.638158 5.076253 5.090839 5.098315 5.125343 5.193836 5.235161 7.389309 7.500145 22.281620 22.368751 22.438076 22.523085 22.559738 22.570858 22.631808 22.651953 22.759085 31.536768 41.429246 41.494868 191.642194 191.773729 121.095874 121.096021 29.116196 29.117173 22.045449 15.957635 15.954839 15.954943 15.954452 15.953428 15.955403 15.956411 15.954864 15.956339 18.392825 18.393132 17.454863 17.452631 17.459839 17.461255 17.472024 17.474006 2.514155 2.853476 1.856275 1.613547 1.874491 2.008991 1.737900 1.790302 2.020541 1.836921 1.745138 1.628542 1.684139 1.559336 1.698570 1.173907 1.389152 1.732169 2.147918 1.266559 1.200280 1.867629 1.513859 1.684228 2.233800 1.526795 1.130459 1.916246 1.685504 2.403621 1.461393 2.324165 1.444045 2.112246 1.518508 1.701619 1.773851 2.257960 1.490233 2.026578 2.317389 1.759380 2.530797 1.665128 2.501444 1.810695 1.537606 1.337961 1.170597 1.636258 1.783209 1.567458 1.657837 1.501246 1.411905 1.319195 1.460979 1.624647 1.322165 1.181382 1.276956 1.314942 1.797008 1.233375 1.867256 1.295672 1.311628 1.254186 2.227611 1.994824 1.445588 2.156769 1.862117 2.037320 1.934988 1.543674 1.960548 2.458371 1.581766 2.291323 2.268212 2.381924 3.458154 1.617739 2.647257 2.752809 2.487063 2.178507 2.460011 1.970792 2.647031 2.491308 3.149847 2.177266 2.114253 2.660711 2.669605 2.155480 2.601772 2.554014 2.515928 2.752569 2.628548 2.623325 2.934739 2.690101 2.953472 3.011618 2.957857 2.818220 2.998112 3.029191 2.849847 3.026615 2.652292 2.923987 2.561014 3.015822 2.595734 2.617835 2.740572 2.674479 3.022096 4.031889 4.846413 5.139729 13.839417 13.885913 13.834374 13.878277 13.880562 13.870146 29.764926 29.833023 57.409074 57.405263 57.402724 57.409115 57.404784 57.386686 57.394557 57.396661 57.382140 80.068457 105.854775 105.844039 495.228603 495.375251 1.342972059241D+03 PT1252.400S 2017-06-11T22:56:45.000+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 S O O N C C C C C C C C C H H H H H H H 0.426222 0.377449 -0.393630 -0.207458 0.038755 -0.392523 0.324747 -0.606978 -0.277456 -0.333681 -0.236585 -0.211817 -0.722991 0.211945 0.249348 0.256048 0.237654 0.237982 0.314281 0.318066 0.390622 0.00000 -10.06313 -9.99943 -9.96183 -9.95621 -9.95393 -9.92742 -9.92091 -9.92043 -9.91885 -7.73066 -7.72635 -5.75275 -5.74991 -5.74869 -5.74441 -5.74128 -5.73530 -1.03765 -0.95890 -0.90532 -0.79084 -0.76399 -0.74090 -0.69660 -0.68201 -0.65326 -0.57558 -0.56216 -0.55165 -0.51425 -0.47308 -0.45192 -0.44888 -0.44709 -0.43012 -0.42782 -0.40350 -0.39237 -0.37495 -0.37190 -0.36526 -0.35422 -0.33780 -0.32339 -0.32212 -0.31273 -0.29570 -0.27831 -0.25777 -0.25653 -0.24310 -0.22072 -0.20709 -0.07408 -0.07001 -0.04880 -0.04039 -0.03219 -0.01592 0.00117 0.03338 0.07571 0.09359 0.09492 0.11020 0.12410 0.13236 0.13574 0.14123 0.15642 0.17055 0.19795 0.20514 0.21597 0.22486 0.25067 0.25447 0.26034 0.26221 0.27569 0.28331 0.30833 0.32084 0.32403 0.32406 0.34053 0.34551 0.35218 0.35323 0.36375 0.36809 0.39071 0.39489 0.39894 0.40992 0.41145 0.41731 0.43047 0.45912 0.47147 0.48695 0.49085 0.50845 0.54048 0.56199 0.56691 0.57417 0.58256 0.59771 0.59907 0.60459 0.61215 0.62577 0.63641 0.65452 0.68322 0.69377 0.71105 0.73007 0.77103 0.77361 0.80340 0.83972 0.87600 0.89754 0.91028 0.92549 0.94029 0.97960 0.98928 1.00242 1.04154 1.04936 1.07046 1.12694 1.13089 1.18444 1.23486 1.26529 1.43617 1.47383 1.54336 1.63816 5.07625 5.09084 5.09832 5.12534 5.19384 5.23516 7.38931 7.50014 22.28162 22.36875 22.43808 22.52308 22.55974 22.57086 22.63181 22.65195 22.75908 31.53677 41.42925 41.49487 191.64219 191.77373 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|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|V|V|V|V -88.12963 -88.12560 -18.82991 -18.78862 -14.02157 -10.06313 -9.99943 -9.96183 -9.95621 -9.95393 -9.92742 -9.92091 -9.92043 -9.91885 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 0.74109 1.22726 0.97895 1.00614 1.09333 0.86411 1.78961 1.79675 1.80808 0.21173 0.21055 0.20934 0.59160 0.68502 0.82241 0.29458 0.50046 0.87549 0.74110 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0.09102 0.12217 0.28751 1.17467 0.81396 0.80837 0.22631 0.90845 0.80070 0.71485 0.10609 0.05984 0.16219 0.51366 0.23882 0.51227 0.23237 0.51486 0.25259 0.51502 0.25210 0.49858 0.18177 0.49856 0.18182 0.47047 0.14121 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 S O O N C C C C C C C C C H H H H H H H 0.293504 0.326266 -0.409866 -0.215121 0.024919 -0.352701 0.371116 -0.513345 -0.271875 -0.335126 -0.238803 -0.209850 -0.689569 0.224559 0.247524 0.255356 0.232549 0.232878 0.319657 0.319614 0.388315 0.00000 4.88064677e-01 9.09044265e-01 2.24358564e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2405 2.3106 0.0570 2.6231 -77.7538 -94.2874 -98.3258 -11.4691 0.0034 -0.0737 12.3685 -4.1651 -8.2034 -11.4691 0.0034 -0.0737 23.5369 76.8977 4.8504 33.7194 93.9874 3.1194 -8.2663 25.4896 2.0400 1.6255 -4252.5669 -997.9721 -116.2532 -440.4006 -24.5121 24.1452 -7.7608 -29.3064 -10.1421 -980.9705 -919.8125 -202.1833 -6.7515 -8.2315 -9.5230 0 -1347.6266806 4.744E-9 1.294E-4 9.1956869,-3.0966284,-6.0990585,-8.5269892,0.00251,-0.0548023 C01 [X(C9H7N1O2S2)] 0.4880647 0.9090443 0.0224359 @ -0.000241622 -0.000145746 -0.000003396 0.000090625 -0.000130310 -0.000039647 -0.000137017 0.000181235 0.000011527 0.000116943 0.000230308 0.000001364 -0.000093511 -0.000258772 0.000010615 0.000154287 0.000469033 0.000009562 0.000059691 -0.000247245 -0.000014861 0.000163432 0.000257548 0.000003487 -0.000028553 -0.000102264 0.000003708 -0.000033998 0.000009492 0.000002800 -0.000044355 0.000113899 0.000000066 0.000064988 -0.000083282 -0.000001632 -0.000201834 0.000276362 0.000064449 0.000108669 -0.000403695 0.000008655 -0.000000442 0.000033367 0.000001123 0.000020485 -0.000011312 -0.000000430 -0.000015398 -0.000008900 0.000000234 -0.000016355 -0.000016186 -0.000000091 0.000013940 -0.000096593 -0.000025228 -0.000016004 -0.000059805 -0.000017695 0.000036027 -0.000007135 -0.000014610 218.2317999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000080525 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.2317999999999 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5342.inp" -scrdir="/scratch/" chk=000080525-Freq.chk nprocshared=4 mem=7GB #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 000080525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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| 0.000467 0.000129 0.003034 0.000850 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.255448e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.4103920535 170 388 170 58 58 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 0 218.2317999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130113 0.000000 6.922820 4.045178 0.000000 6.121384 2.994948 2.327366 0.000000 2.704808 2.785263 5.115621 5.237970 0.000000 1.817803 4.273384 7.444421 7.178638 2.403891 0.000000 2.679786 4.007533 6.488522 6.630792 1.412096 1.434203 0.000000 1.856085 1.799416 5.133167 4.664064 1.314607 2.515000 2.259630 0.000000 2.903261 5.659903 8.814230 8.583206 3.718281 1.407135 2.480840 3.919183 0.000000 4.032501 5.276894 7.163906 7.674230 2.508757 2.461857 1.414268 3.609001 2.871153 0.000000 4.166530 6.599704 9.300352 9.392910 4.230408 2.418065 2.823181 4.802171 1.414165 2.461636 0.000000 4.607607 6.439776 8.569324 8.994134 3.763836 2.804802 2.432248 4.679608 2.466465 1.409340 1.420511 0.000000 4.548856 1.887582 2.379201 2.479669 2.911528 5.127365 4.323078 2.755806 6.519653 5.244008 7.140942 6.599710 0.000000 5.812507 2.777450 1.398936 1.247590 4.423221 6.585193 5.835261 4.131599 7.987238 6.741504 8.650051 8.107299 1.514061 0.000000 3.136541 6.169959 9.602050 9.153419 4.591473 2.187765 3.478397 4.544654 1.094126 3.965248 2.183625 3.458346 7.256692 8.674656 0.000000 4.845575 5.513797 6.736848 7.571820 2.770038 3.451106 2.170615 4.043535 3.965044 1.093995 3.462184 2.192166 5.093033 6.524153 5.059162 0.000000 5.066902 7.653033 10.391723 10.475243 5.325355 3.412117 3.918256 5.861364 2.171208 3.448248 1.095140 2.182279 8.235503 9.743953 2.505369 4.363311 0.000000 5.701684 7.410729 9.219212 9.840935 4.668741 3.899818 3.425952 5.685431 3.451341 2.170292 2.179394 1.095120 7.398657 8.885121 4.353543 2.525974 2.503847 0.000000 4.692985 2.479208 2.657504 3.191860 2.757609 5.027785 4.093186 2.896935 6.372582 4.870170 6.873954 6.235680 1.101408 2.168035 7.174329 4.632478 7.960201 6.974110 0.000000 4.692526 2.478500 2.659120 3.190259 2.758571 5.027976 4.093926 2.896924 6.372764 4.871276 6.874444 6.236554 1.101476 2.167836 7.174281 4.633966 7.960646 6.975142 1.775642 0.000000 7.744205 4.746308 0.995838 2.414172 6.073954 8.371569 7.458892 6.001219 9.753321 8.158129 10.276271 9.562707 3.255536 1.969624 10.511562 7.729602 11.369159 10.214769 3.575884 3.576493 0.000000 C9H7NO2S2 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 0 218.2317999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SSOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4174980 0.2461356 0.2099966 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= 5671 NPrTT= 28279 LenC2= 4881 LenP2D= 15727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1347.29228748026 -1346.92256296900 0.369724511257 -1347.50480114792 -0.582238178918 -1347.50480464818 -0.000003500256 -1347.60860298196 -0.103798333785 -1347.62121919130 -0.012616209335 -1347.62631388860 -0.005094697303 -1347.62655284281 -0.000238954208 -1347.62661139718 -0.000058554376 -1347.62661497016 -0.000003572977 -1347.62667717943 -0.000062209276 -1347.62667696728 0.000000212153 -1347.62667722924 -0.000000261956 -1347.62667738592 -0.000000156681 -1347.62667743063 -0.000000044706 -1347.62667743212 -0.000000001490 -1347.62667743230 -0.000000000183 -1347.62667743232 -0.000000000019 -1347.62667743232 -0.000000000005 -1347.62667743 19 1.342972051861e+03 -5.173817263916e+03 1.485808142570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146916. 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= 14535 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= 9.84D-15 1.52D-09 XBig12= 5.02D+02 1.57D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 1.85D+02 2.64D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 1.31D+00 1.59D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 1.90D-03 6.52D-03. 57 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 6.52D-07 1.00D-04. 16 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 6.86D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 8.05D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.657 12.997 150.721 0.006 -0.002 56.301 414.508 40.887 371.830 0.012 -0.023 84.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.800S 2017-06-11T23:00:15.000+02:00 -88.12963 -88.12560 -18.82991 -18.78862 -14.02157 -10.06313 -9.99943 -9.96183 -9.95621 -9.95393 -9.92742 -9.92091 -9.92043 -9.91885 -7.73067 -7.72635 -5.75275 -5.74991 -5.74869 -5.74441 -5.74128 -5.73530 -1.03765 -0.95891 -0.90532 -0.79084 -0.76399 -0.74090 -0.69660 -0.68201 -0.65326 -0.57558 -0.56216 -0.55165 -0.51425 -0.47308 -0.45192 -0.44888 -0.44709 -0.43012 -0.42782 -0.40350 -0.39237 -0.37495 -0.37191 -0.36526 -0.35423 -0.33780 -0.32339 -0.32212 -0.31273 -0.29570 -0.27831 -0.25777 -0.25653 -0.24311 -0.22072 -0.20708 -0.07408 -0.07001 -0.04880 -0.04039 -0.03219 -0.01592 0.00117 0.03337 0.07571 0.09359 0.09492 0.11020 0.12410 0.13236 0.13574 0.14123 0.15642 0.17055 0.19795 0.20514 0.21597 0.22486 0.25067 0.25448 0.26034 0.26221 0.27568 0.28331 0.30833 0.32084 0.32404 0.32406 0.34053 0.34551 0.35218 0.35323 0.36374 0.36809 0.39071 0.39489 0.39893 0.40992 0.41145 0.41731 0.43047 0.45912 0.47147 0.48695 0.49084 0.50844 0.54046 0.56199 0.56691 0.57417 0.58256 0.59770 0.59907 0.60459 0.61215 0.62577 0.63641 0.65451 0.68321 0.69377 0.71105 0.73006 0.77103 0.77361 0.80340 0.83972 0.87600 0.89754 0.91028 0.92549 0.94030 0.97960 0.98928 1.00242 1.04154 1.04937 1.07046 1.12694 1.13089 1.18444 1.23486 1.26530 1.43616 1.47383 1.54335 1.63816 5.07625 5.09084 5.09832 5.12534 5.19383 5.23516 7.38931 7.50014 22.28162 22.36875 22.43808 22.52308 22.55974 22.57086 22.63181 22.65195 22.75908 31.53677 41.42924 41.49487 191.64219 191.77373 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 S O O N C C C C C C C C C H H H H H H H 0.293501 0.326245 -0.409870 -0.215119 0.024920 -0.352685 0.371095 -0.513325 -0.271881 -0.335132 -0.238800 -0.209851 -0.689541 0.224555 0.247525 0.255358 0.232547 0.232877 0.319654 0.319608 0.388318 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 S O O N C C C C C C C C C 0.293501 0.326245 -0.021552 -0.215119 0.024920 -0.352685 0.371095 -0.513325 -0.024357 -0.079774 -0.006252 0.023026 -0.050279 0.224555 0.00000 4.74585627e-01 9.16478931e-01 6.79519185e-04 2.34656578e+02 1.29972987e+01 1.50721347e+02 6.20619708e-03 -2.35620103e-03 5.63006857e+01 -4.1247 -0.0034 -0.0028 -0.0020 4.9854 6.7074 27.9423 32.4400 65.9163 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 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