Gaussian 09 GINC-KIMIK2026 CBGUSER 000066038 EM64L-G09RevD.01 31-May-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 130.14659999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-414.inp" -scrdir="/scratch/" chk=000066038.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 000066038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 3 9 4 14 15 5 6 7 8 7 10 8 11 12 13 16 17 18 1.782 1.8151 1.4106 1.0114 1.0113 1.3949 1.3949 1.3948 1.3949 1.395 1.0872 1.395 1.087 1.087 1.087 1.093 1.0934 1.0932 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 3 4 4 14 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 14 15 15 5 6 6 7 8 8 7 10 10 8 11 11 5 12 12 6 13 13 16 17 18 17 18 18 101.7412 120.029 120.0364 119.9345 119.9974 120.0022 120.0004 120.0079 119.9901 120.002 120.0004 121.0455 118.9541 119.9999 121.2939 118.7048 120.0 120.6926 119.3073 119.9973 120.6902 119.3124 110.768 110.3567 109.091 109.4629 108.464 108.6468 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 9 9 3 3 3 14 14 15 15 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 11 11 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 5 6 16 17 18 7 8 7 8 7 10 7 10 8 11 8 11 5 12 5 12 6 13 6 13 4 12 4 12 4 13 4 13 119.9984 -60.012 65.9042 -55.4815 -174.776 -0.0558 179.956 -179.9612 0.0505 179.9936 -0.0158 0.004 179.9946 -179.9889 -0.4378 0.0007 179.5518 -179.9783 0.0203 0.01 -179.9915 179.9829 0.0885 -0.0053 -179.8998 -0.0093 179.9921 179.9998 0.0013 0.0 179.8959 -179.5627 0.3332 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 89 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2784 LenP2D= 9783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.32D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00379 0.01546 0.01552 0.01889 0.01976 0.02096 0.02156 0.02157 0.02157 0.02171 0.02193 0.02215 0.09341 0.10084 0.10700 0.15650 0.15870 0.16000 0.16001 0.16012 0.16030 0.16084 0.16346 0.20511 0.22013 0.23116 0.23547 0.24317 0.25000 0.25336 0.27444 0.34444 0.34555 0.34670 0.35137 0.35164 0.35177 0.35492 0.42037 0.42243 0.43797 0.45741 0.45759 0.46274 0.46399 0.46708 0.50889 RFO step: Lambda=-2.67196228D-08. 1 2 0.00109267 0.00000083 0.00000100 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.48458 3.58295 2.63753 1.91901 1.91900 2.67547 2.67551 2.69532 2.69540 2.66226 2.07016 2.66225 2.07020 2.07309 2.07308 2.08015 2.08015 2.08238 1.74184 2.10961 2.10978 2.06370 2.10290 2.10313 2.07664 2.10654 2.10668 2.06996 2.10798 2.08311 2.09207 2.10795 2.08315 2.09206 2.10190 2.09003 2.09124 2.10191 2.08997 2.09129 1.91820 1.91793 1.85807 1.92641 1.92101 1.92111 1.59117 -1.58533 1.05928 -1.06396 3.13927 0.00541 -3.13229 3.13203 -0.00567 3.11578 -0.01790 0.00857 -3.12512 -3.11600 0.01755 -0.00880 3.12476 -3.14075 -0.00473 -0.00297 3.13305 3.14052 0.00488 0.00274 -3.13289 -0.00272 -3.13874 3.13092 -0.00509 0.00318 3.13881 -3.13033 0.00530 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00021 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 0.00005 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00003 0.00006 0.00015 -0.00001 -0.00001 0.00002 -0.00013 0.00017 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00010 0.00013 0.00000 -0.00007 -0.00011 -0.00004 0.00168 0.00153 0.00085 0.00080 0.00078 -0.00002 -0.00003 0.00005 0.00004 -0.00023 -0.00047 -0.00009 -0.00033 0.00014 -0.00009 -0.00001 -0.00024 -0.00005 0.00008 -0.00004 0.00009 -0.00005 0.00008 -0.00006 0.00007 0.00012 -0.00001 0.00036 0.00023 0.00008 -0.00004 0.00031 0.00018 0.00012 -0.00013 -0.00007 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00010 0.00005 -0.00009 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00007 0.00002 -0.00004 0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00019 -0.00003 -0.00006 -0.00001 -0.00003 -0.00009 -0.00018 0.00039 0.00038 0.00033 0.00001 -0.00003 -0.00005 -0.00008 -0.00005 0.00010 0.00004 0.00020 0.00012 0.00032 0.00003 0.00023 0.00004 -0.00012 0.00008 -0.00009 0.00003 -0.00014 0.00000 -0.00018 -0.00010 0.00007 -0.00025 -0.00009 -0.00005 0.00013 -0.00025 -0.00007 0.00019 -0.00034 -0.00011 0.00001 0.00001 0.00003 -0.00001 0.00006 0.00008 -0.00004 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00003 0.00005 0.00005 0.00014 0.00004 0.00004 -0.00008 -0.00008 0.00008 -0.00001 0.00005 0.00003 -0.00008 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00005 0.00032 -0.00003 -0.00014 -0.00012 -0.00007 0.00159 0.00136 0.00124 0.00117 0.00110 -0.00001 -0.00005 0.00000 -0.00005 -0.00028 -0.00037 -0.00005 -0.00014 0.00026 0.00023 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00006 -0.00006 -0.00011 0.00002 0.00005 0.00011 0.00014 0.00003 0.00008 0.00006 0.00011 3.48477 3.58261 2.63742 1.91902 1.91901 2.67549 2.67551 2.69538 2.69549 2.66222 2.07018 2.66220 2.07023 2.07311 2.07310 2.08018 2.08019 2.08243 1.74198 2.10965 2.10983 2.06362 2.10281 2.10321 2.07664 2.10660 2.10670 2.06988 2.10799 2.08308 2.09209 2.10795 2.08314 2.09207 2.10193 2.09001 2.09123 2.10195 2.08994 2.09127 1.91824 1.91825 1.85805 1.92628 1.92089 1.92104 1.59276 -1.58398 1.06053 -1.06279 3.14037 0.00541 -3.13234 3.13203 -0.00571 3.11550 -0.01827 0.00852 -3.12525 -3.11575 0.01778 -0.00877 3.12475 -3.14076 -0.00477 -0.00293 3.13305 3.14051 0.00482 0.00268 -3.13300 -0.00270 -3.13868 3.13103 -0.00495 0.00321 3.13889 -3.13027 0.00541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.004510 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 3 9 4 14 15 5 6 7 8 7 10 8 11 12 13 16 17 18 1.844 1.896 1.3957 1.0155 1.0155 1.4158 1.4158 1.4263 1.4263 1.4088 1.0955 1.4088 1.0955 1.097 1.097 1.1008 1.1008 1.1019 -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 = 0.0|-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 3 4 4 14 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 14 15 15 5 6 6 7 8 8 7 10 10 8 11 11 5 12 12 6 13 13 16 17 18 17 18 18 99.8002 120.8717 120.8816 118.2413 120.487 120.5004 118.983 120.696 120.7037 118.5999 120.7783 119.3536 119.8665 120.7764 119.3556 119.8665 120.43 119.7501 119.8192 120.4304 119.7467 119.8221 109.9048 109.8892 106.4598 110.3753 110.0657 110.0713 -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 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 9 9 3 3 3 14 14 15 15 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 11 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 5 6 16 17 18 7 8 7 8 7 10 7 10 8 11 8 11 5 12 5 12 6 13 6 13 4 12 4 12 4 13 4 91.167 -90.8328 60.6926 -60.9605 179.8669 0.3101 -179.4668 179.4521 -0.3248 178.521 -1.0258 0.4908 -179.056 -178.5339 1.0055 -0.504 179.0355 -179.9515 -0.2708 -0.17 179.5107 179.9384 0.2799 0.157 -179.5016 -0.1559 -179.8363 179.3886 -0.2918 0.1822 179.8405 -179.3549 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.982330 0.000000 1.781981 4.200349 0.000000 4.571773 1.410557 2.789792 0.000000 2.757985 3.705393 1.394854 2.415992 0.000000 2.758062 3.705330 1.394867 2.416078 2.415974 0.000000 4.058300 2.429606 2.416058 1.394784 1.394964 2.789787 0.000000 4.058338 2.429518 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74099 1.22743 0.97670 1.00887 1.06737 0.85317 1.79064 1.80591 1.80119 0.21206 0.20976 0.21078 0.60241 0.79630 0.73251 0.31064 0.76660 0.67062 1.15902 0.83143 0.80929 0.75701 0.94853 0.98385 1.22262 0.20788 0.21829 0.56771 1.17430 0.81408 0.73829 0.60455 0.85760 0.93218 0.84104 -0.01288 0.04428 0.25023 1.17442 0.81409 0.77199 0.28216 0.82837 0.95645 0.79018 -0.06871 -0.23275 0.16407 1.17439 0.81404 0.75658 0.50923 0.92011 0.94155 0.75977 -0.02892 0.17521 0.21633 1.17438 0.81405 0.75627 0.48928 0.92395 0.93289 0.76818 0.00029 0.08944 0.22602 1.17428 0.81414 0.74687 0.50900 0.92519 0.91317 0.81997 0.14998 0.09007 0.26318 1.17428 0.81413 0.74649 0.51346 0.92062 0.91935 0.81814 0.12238 0.13232 0.25807 1.17420 0.81437 0.72400 0.80647 0.93547 0.91215 0.88570 0.23399 0.20414 0.18999 0.51810 0.22803 0.51977 0.23651 0.51917 0.25498 0.51941 0.25578 0.49787 0.20031 0.49799 0.20042 0.51305 0.23211 0.51019 0.22233 0.50953 0.23236 -2.9315 -1.2461 1.6038 3.5663 -49.0306 -54.9087 -65.9777 -2.8013 2.5090 1.4681 7.6084 1.7303 -9.3387 -2.8013 2.5090 1.4681 -107.2360 -7.5947 6.6625 -34.1011 -14.9891 22.6795 -18.6964 -0.6901 1.1315 -2.4219 -1503.0901 -327.6820 -149.1216 -33.9528 30.1252 -11.2772 11.8055 23.7914 2.5532 -329.8852 -347.0663 -91.0269 8.3471 0.1308 -5.1121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.095059 0.000000 1.843961 4.251447 0.000000 4.699381 1.395720 2.855727 0.000000 2.837901 3.737320 1.415795 2.460592 0.000000 2.838106 3.737414 1.415820 2.460633 2.439589 0.000000 4.156195 2.452515 2.455714 1.426303 1.408805 2.822901 0.000000 4.156326 2.452646 2.455710 1.426346 2.822872 1.408803 2.452856 0.000000 1.896013 6.711772 2.860987 5.381619 3.659948 3.656497 4.862288 4.859562 0.000000 2.957207 4.622173 2.173735 3.452008 1.095479 3.431306 2.172991 3.918302 3.706707 0.000000 2.957584 4.622313 2.173797 3.452069 3.431334 1.095502 3.918351 2.173008 3.700847 4.334277 0.000000 5.011401 2.694579 3.446299 2.188765 2.173768 3.919902 1.097034 3.449875 5.649071 2.499854 5.015322 0.000000 5.011634 2.694709 3.446315 2.188760 3.919864 2.173789 3.449836 1.097025 5.644988 5.015265 2.499906 4.361459 0.000000 6.673171 1.015495 4.851423 2.105657 4.068619 4.561494 2.668594 3.376095 7.269385 4.782477 5.516263 2.477870 3.707245 0.000000 6.673450 1.015490 4.851619 2.105754 4.561530 4.068937 3.376045 2.668931 7.268364 5.516235 4.782867 3.707125 2.478254 1.743093 0.000000 2.495530 6.516442 3.035153 5.250105 4.002626 3.403738 5.008171 4.541002 1.100766 4.307731 3.267698 5.884174 5.166458 7.169324 6.944994 0.000000 2.495316 6.520049 3.037448 5.253569 3.410446 4.001838 4.547414 5.008493 1.100766 3.276862 4.304371 5.174469 5.883081 6.949780 7.171784 1.807516 0.000000 2.448087 7.798197 3.823607 6.454700 4.627596 4.623445 5.895118 5.891743 1.101947 4.534294 4.526936 6.649529 6.644296 8.352079 8.350664 1.805081 1.805143 0.000000 3.7901186 0.7080593 0.6576275 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2771 LenP2D= 9682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.16D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -724.237521514041 -724.296883920371 -0.059362406330 -724.420654168096 -0.123770247725 -724.421917827654 -0.001263659558 -724.423587908619 -0.001670080965 -724.423732845430 -0.000144936811 -724.423742897060 -0.000010051629 -724.423745856371 -0.000002959311 -724.423827772078 -0.000081915707 -724.423827888909 -0.000000116831 -724.423827820499 0.000000068410 -724.423827960785 -0.000000140286 -724.423827963682 -0.000000002898 -724.423827963746 -0.000000000063 -724.423827963781 -0.000000000035 -724.423827963781 -0.000000000001 -724.423827964 16 7.221846299001e+02 -2.676791750233e+03 7.443620620619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051633. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15334522e+00 -4.90245201e-01 6.30983027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020230533 0.022565425 -0.025522127 0.012241213 0.001429231 -0.001442909 0.004374832 -0.002559740 0.002955681 -0.039290548 -0.004146004 0.005251312 -0.003412319 0.009984748 0.001600491 -0.005945342 -0.009607530 -0.001468517 0.002890862 0.016020804 0.000394498 0.007675022 -0.015794448 -0.002708369 0.003863875 -0.012418069 0.016113883 0.004717698 0.003491136 0.000651942 0.004887600 -0.003201162 -0.001885009 -0.004635364 0.004429447 0.001259931 -0.003770547 -0.005451664 -0.000338787 -0.003662991 0.001108308 0.000576851 -0.003374609 -0.002009912 0.000246123 -0.000564145 -0.006379119 0.000641637 -0.001694774 0.000494717 0.005827741 0.005469002 0.002043832 -0.002154372 0.039290548 0.009532747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.431884084442 -724.431922861981 -0.000038777539 -724.431922980902 -0.000000118922 -724.431923109607 -0.000000128705 -724.431931167723 -0.000008058116 -724.431931284253 -0.000000116529 -724.431931254172 0.000000030081 -724.431931291256 -0.000000037084 -724.431931292191 -0.000000000936 -724.431931292189 0.000000000002 -724.431931292192 -0.000000000002 -724.431931292 11 7.216167029101e+02 -2.657832825656e+03 7.352566002472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050447. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.065340 -14.010733 -9.953230 -9.915966 -9.905760 -9.903807 -9.903779 -9.900205 -9.900182 -7.666069 -5.689675 -5.684861 -5.674486 -0.842676 -0.764705 -0.701637 -0.673166 -0.647651 -0.575905 -0.555745 -0.521839 -0.474708 -0.473852 -0.409776 -0.389204 -0.383812 -0.372261 -0.364038 -0.363638 -0.342520 -0.320866 -0.300817 -0.280215 -0.256005 -0.222693 -0.179759 -0.173282 -0.033974 -0.025324 0.032736 0.038536 0.057955 0.103319 0.105071 0.113633 0.122898 0.148572 0.157995 0.158721 0.171320 0.182181 0.191535 0.224389 0.229862 0.249441 0.256185 0.274866 0.281132 0.296103 0.310400 0.337337 0.343665 0.353205 0.367228 0.373136 0.396237 0.397112 0.406362 0.419376 0.424085 0.439243 0.440202 0.455815 0.492911 0.499256 0.512933 0.534030 0.595815 0.622393 0.633945 0.650646 0.666255 0.671213 0.766092 0.773332 0.800463 0.831372 0.902941 0.911199 0.935355 0.939155 0.983194 1.023202 1.036123 1.064292 1.078515 1.092793 1.110152 1.186281 1.191861 1.327997 1.398390 1.465377 5.159830 5.188189 5.214893 7.443833 22.285951 22.524581 22.558504 22.577314 22.640433 22.688442 22.779657 31.489294 191.689198 121.096327 22.047125 15.958210 15.956465 15.957143 15.954699 15.956263 15.954542 15.956096 18.393159 17.453305 17.460667 17.474045 1.849634 1.583790 1.812068 1.598266 1.659059 1.778438 1.392333 1.722948 1.284522 1.383370 1.464087 1.409079 1.282720 1.161851 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74104 1.22736 0.97767 1.00843 1.07125 0.87171 1.78948 1.81141 1.79434 0.21252 0.20931 0.21209 0.58258 0.86089 0.64047 0.33795 0.93837 0.54608 1.15902 0.83143 0.80999 0.75581 0.95561 1.00031 1.20078 0.20284 0.24725 0.53312 1.17439 0.81412 0.73465 0.61939 0.83026 0.91076 0.83703 0.01437 0.07600 0.23506 1.17446 0.81414 0.77079 0.31027 0.82539 0.93617 0.78953 -0.06190 -0.19614 0.14198 1.17444 0.81406 0.75770 0.51798 0.91169 0.92166 0.76406 -0.03383 0.16039 0.21063 1.17444 0.81406 0.75769 0.51792 0.91211 0.91572 0.76959 -0.03053 0.13754 0.23002 1.17432 0.81418 0.74582 0.52396 0.91134 0.89562 0.82537 0.13557 0.10667 0.26267 1.17432 0.81418 0.74582 0.52395 0.91090 0.89872 0.82268 0.13370 0.12142 0.24974 1.17431 0.81437 0.72327 0.81076 0.92089 0.93781 0.82103 0.22692 0.24921 0.16304 0.51440 0.23949 0.51439 0.23953 0.51484 0.26790 0.51484 0.26792 0.49554 0.19885 0.49554 0.19886 0.50807 0.23063 0.50808 0.23062 0.50728 0.24342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C H H H H H H H H H 0.167035 -0.696154 -0.246040 0.495314 -0.198801 -0.198562 -0.395531 -0.395450 -0.841613 0.246116 0.246080 0.217260 0.217236 0.305610 0.305605 0.261294 0.261301 0.249302 0.00000 -1.32355021e+00 -2.42827294e-01 7.67653006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3641 -0.6172 1.9512 3.9377 -47.8721 -55.9673 -65.5006 -0.5532 3.0162 2.9629 8.5746 0.4793 -9.0539 -0.5532 3.0162 2.9629 -116.5932 9.5200 16.7717 -33.8194 -4.7608 29.8942 -20.4192 5.3141 5.8583 -4.6217 -1545.4088 -301.4277 -209.2336 -5.4224 43.3593 -3.1949 -8.9247 33.9507 -24.1264 -338.2738 -365.3075 -89.7648 5.8731 10.7194 -4.4721 0 -724.4319313 7.537E-9 2.643E-5 6.3750042,0.3563605,-6.7313647,-0.4112539,2.2424599,2.2028282 C01 [X(C7H9N1S1)] -1.3235502 -0.2428273 0.767653 @ 0.000066293 -0.000018718 0.000027095 0.000066803 -0.000001390 -0.000012169 -0.000043020 -0.000012551 0.000009208 -0.000096602 -0.000001730 0.000013452 -0.000035810 0.000007941 0.000003809 -0.000023620 0.000000486 0.000005086 0.000050495 0.000009871 0.000000323 0.000049772 -0.000003770 -0.000020459 -0.000034723 0.000038899 -0.000061826 0.000007075 0.000004031 0.000009603 0.000010959 -0.000000143 -0.000005621 -0.000007856 0.000001432 0.000004479 -0.000002981 -0.000004131 -0.000003217 -0.000012485 -0.000005944 0.000001832 -0.000010809 -0.000000308 -0.000002455 -0.000000712 -0.000006683 -0.000000121 0.000001733 -0.000008060 0.000029438 0.000015488 0.000000770 0.000001543 130.14659999999998 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066038 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.14659999999998 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14595.inp" -scrdir="/scratch/" chk=000066038-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 000066038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 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 (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| 0.000193 0.000040 0.005906 0.002281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.850166e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.5275724172 116 264 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.095060 0.000000 1.843961 4.251447 0.000000 4.699381 1.395720 2.855727 0.000000 2.837901 3.737320 1.415795 2.460592 0.000000 2.838106 3.737414 1.415820 2.460633 2.439589 0.000000 4.156195 2.452516 2.455714 1.426303 1.408805 2.822901 0.000000 4.156326 2.452646 2.455711 1.426347 2.822873 1.408803 2.452857 0.000000 1.896012 6.711773 2.860987 5.381619 3.659948 3.656497 4.862288 4.859563 0.000000 2.957207 4.622174 2.173734 3.452008 1.095479 3.431305 2.172991 3.918303 3.706707 0.000000 2.957584 4.622313 2.173797 3.452069 3.431334 1.095502 3.918351 2.173007 3.700847 4.334277 0.000000 5.011402 2.694579 3.446299 2.188765 2.173769 3.919902 1.097034 3.449876 5.649072 2.499854 5.015322 0.000000 5.011634 2.694709 3.446315 2.188760 3.919863 2.173789 3.449836 1.097024 5.644988 5.015265 2.499906 4.361459 0.000000 6.673171 1.015494 4.851422 2.105656 4.068619 4.561493 2.668594 3.376095 7.269385 4.782476 5.516262 2.477870 3.707244 0.000000 6.673450 1.015490 4.851619 2.105753 4.561529 4.068937 3.376045 2.668930 7.268363 5.516235 4.782866 3.707125 2.478254 1.743093 0.000000 2.495529 6.516442 3.035153 5.250105 4.002626 3.403738 5.008170 4.541002 1.100767 4.307731 3.267698 5.884174 5.166457 7.169323 6.944993 0.000000 2.495316 6.520049 3.037448 5.253569 3.410446 4.001838 4.547413 5.008494 1.100767 3.276862 4.304371 5.174469 5.883081 6.949779 7.171783 1.807517 0.000000 2.448087 7.798198 3.823608 6.454701 4.627597 4.623446 5.895119 5.891744 1.101947 4.534294 4.526936 6.649529 6.644296 8.352079 8.350664 1.805082 1.805144 0.000000 C7H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18SNC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s5;s6;s7;s8;s2;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 3.7901186 0.7080593 0.6576274 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= 2926 NPrTT= 14411 LenC2= 2771 LenP2D= 9682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.16D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -724.255963110151 -724.306320938613 -0.050357828462 -724.426052982470 -0.119732043856 -724.426131224409 -0.000078241939 -724.431294580507 -0.005163356098 -724.431992652442 -0.000698071935 -724.432003871661 -0.000011219219 -724.432006916217 -0.000003044556 -724.431920546383 0.000086369834 -724.431920775688 -0.000000229305 -724.431920726106 0.000000049582 -724.431920816397 -0.000000090291 -724.431920816921 -0.000000000523 -724.431920817056 -0.000000000135 -724.431920817085 -0.000000000030 -724.431920817090 -0.000000000005 -724.431920817 16 7.216167542244e+02 -2.657832862761e+03 7.352566153025e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24050639. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24042864. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 3.21D+02 1.39D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 5.58D+01 1.67D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 2.32D-01 8.46D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.08D-04 1.74D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.11D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 1.02D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 6.54D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.041 -0.011 89.444 -0.653 0.020 58.170 277.551 0.007 178.452 -11.279 0.064 94.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.800S 2017-05-31T02:00:10.000+02:00 -88.06533 -14.01074 -9.95324 -9.91596 -9.90576 -9.90381 -9.90378 -9.90021 -9.90018 -7.66606 -5.68966 -5.68485 -5.67447 -0.84268 -0.76470 -0.70163 -0.67317 -0.64765 -0.57590 -0.55575 -0.52184 -0.47471 -0.47386 -0.40978 -0.38921 -0.38381 -0.37226 -0.36404 -0.36364 -0.34252 -0.32087 -0.30082 -0.28022 -0.25601 -0.22270 -0.17975 -0.17328 -0.03397 -0.02533 0.03273 0.03854 0.05795 0.10332 0.10507 0.11363 0.12290 0.14858 0.15799 0.15872 0.17132 0.18218 0.19153 0.22438 0.22986 0.24943 0.25618 0.27485 0.28112 0.29604 0.31040 0.33734 0.34368 0.35320 0.36725 0.37312 0.39623 0.39711 0.40636 0.41939 0.42406 0.43924 0.44020 0.45581 0.49291 0.49924 0.51295 0.53405 0.59582 0.62241 0.63395 0.65064 0.66626 0.67122 0.76611 0.77332 0.80047 0.83137 0.90293 0.91120 0.93534 0.93915 0.98319 1.02319 1.03612 1.06428 1.07852 1.09279 1.11015 1.18626 1.19184 1.32800 1.39837 1.46538 5.15985 5.18819 5.21488 7.44384 22.28595 22.52458 22.55851 22.57731 22.64043 22.68844 22.77965 31.48929 191.68921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C H H H H H H H H H 0.167035 -0.696105 -0.246020 0.495247 -0.198791 -0.198517 -0.395494 -0.395485 -0.841636 0.246116 0.246056 0.217241 0.217245 0.305610 0.305606 0.261292 0.261304 0.249298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N C C C C C C C 0.167035 -0.084889 -0.246020 0.495247 0.047324 0.047538 -0.178253 -0.178240 -0.069743 0.00000 -1.35038921e+00 -3.55321399e-03 7.59361993e-01 1.53040593e+02 -1.13235917e-02 8.94439294e+01 -6.52635203e-01 1.96091609e-02 5.81697943e+01 -12.1701 -3.4075 -0.0016 -0.0012 0.0011 9.8303 32.3489 84.5067 136.3094 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 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 32.2581 84.4940 136.3044 180.5961 239.2056 328.2696 362.6006 375.6108 378.1921 386.8429 414.1846 517.0838 618.0121 631.9868 639.3985 716.3743 814.2232 814.6470 825.9320 942.4615 956.8924 960.4268 984.1288 990.4752 1014.9849 1077.0035 1120.0061 1180.9541 1288.6480 1310.8740 1335.1313 1373.4502 1422.2984 1443.1572 1459.9811 1490.2194 1572.5450 1617.9521 1644.2716 3004.6378 3118.6971 3121.0287 3128.4610 3129.2868 3148.5622 3153.8244 3567.7127 3707.7405 3.3996 3.8698 1.0326 3.7554 5.3272 4.3710 1.4220 5.5610 1.0722 2.6123 2.7126 2.4599 6.2323 6.9378 7.2474 3.1561 1.2567 5.2293 1.7922 1.3406 1.3545 1.1730 1.2902 3.7926 1.4427 2.8298 1.2191 1.1064 1.3342 2.7743 1.1327 4.7888 3.4206 1.0656 1.0553 2.9729 7.0271 4.3762 1.2586 1.0277 1.0884 1.0881 1.1061 1.1036 1.0954 1.0966 1.0449 1.1040 0.0021 0.0163 0.0113 0.0722 0.1796 0.2775 0.1102 0.4623 0.0904 0.2303 0.2742 0.3875 1.4025 1.6326 1.7457 0.9543 0.4909 2.0447 0.7203 0.7016 0.7307 0.6375 0.7362 2.1921 0.8757 1.9339 0.9010 0.9091 1.3054 2.8088 1.1897 5.3223 4.0769 1.3076 1.3254 3.8899 10.2385 6.7497 2.0049 5.4665 6.2374 6.2447 6.3785 6.3671 6.3981 6.4263 7.8365 8.9420 1.9493 2.4509 0.1232 2.0974 0.0314 10.2475 279.8300 37.4575 0.3002 2.2381 0.0053 25.6759 3.8460 0.0959 0.1130 0.1474 0.0005 1.0868 87.0155 0.2185 0.0257 5.3582 28.3987 2.8210 0.1064 0.3685 17.1506 24.8638 1.5824 65.7059 0.6822 5.4989 0.4477 17.0567 9.4713 113.5974 3.9259 81.6870 240.5467 37.4039 10.5270 27.9003 18.9959 17.9909 24.3312 0.9590 74.3421 20.9745 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 -0.05 0.04 -0.12 0.05 0.04 0.12 -0.05 0.01 -0.13 0.05 0.01 0.13 0.00 -0.31 0.00 -0.08 0.06 -0.20 0.08 0.05 0.20 -0.09 0.00 -0.23 0.09 0.00 0.23 -0.04 -0.06 -0.10 0.04 -0.06 0.10 -0.04 -0.41 -0.20 0.04 -0.41 0.20 0.00 -0.36 0.00 0.04 0.00 0.03 0.07 0.00 0.24 0.01 0.00 -0.17 0.04 0.00 0.04 0.01 0.00 -0.15 0.01 0.00 -0.15 0.03 0.00 -0.06 0.03 0.00 -0.06 -0.27 0.00 0.14 0.01 0.00 -0.18 0.01 0.00 -0.18 0.03 0.00 -0.02 0.03 0.00 -0.02 0.08 0.00 0.32 0.08 0.00 0.32 -0.37 0.00 0.07 -0.37 0.00 0.07 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