Gaussian 09 GINC-KIMIK2073 CBGUSER 000138353 EM64L-G09RevD.01 12-Jul-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 104.1292 0 1 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14621.inp" -scrdir="/scratch/" chk=000138353.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 000138353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 4 6 3 4 8 9 5 10 11 12 13 14 15 16 7 17 18 19 1.817 1.7382 1.5312 1.5285 1.0976 1.098 1.5212 1.0961 1.0959 1.0959 1.0959 1.0946 1.0947 1.0947 1.336 1.0852 1.0851 1.0851 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 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 12 3 3 3 14 14 15 1 1 7 6 6 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 4 8 9 8 9 9 5 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 7 17 17 18 19 19 98.9512 113.6929 108.8532 108.6336 109.5223 109.0756 106.835 111.3098 109.7838 109.742 109.0872 109.538 107.2901 112.9996 108.7585 108.5934 109.4545 109.1794 107.7167 110.228 111.0437 110.9873 108.0638 108.0798 108.3318 122.3765 118.6463 118.9772 120.1489 122.3281 117.5229 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 6 6 6 4 4 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 17 17 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 2 12 13 7 17 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 18 19 18 19 -177.0372 61.2087 -55.7489 -179.9979 -0.0966 -175.8478 -54.9616 62.727 61.7768 -177.3369 -59.6483 -54.2061 66.6802 -175.6312 178.0839 -60.5547 57.1275 -59.9107 61.4508 179.133 56.6883 178.0497 -64.2681 -179.761 60.5138 -60.052 58.9452 -60.78 178.6541 -58.217 -177.9422 61.492 179.9558 -0.0511 0.0549 -179.952 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 95 114 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2339 LenP2D= 7998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.28D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00342 0.00383 0.00478 0.01189 0.02403 0.02935 0.02936 0.03593 0.03611 0.04796 0.04849 0.04905 0.05027 0.05562 0.05609 0.08210 0.08334 0.10148 0.12116 0.12195 0.13598 0.14046 0.15743 0.16000 0.16005 0.16074 0.16161 0.18840 0.20034 0.21977 0.22113 0.22719 0.27611 0.29310 0.29670 0.29769 0.32080 0.33935 0.33982 0.34086 0.34125 0.34145 0.34236 0.34279 0.34312 0.34884 0.35357 0.35427 0.36182 0.62056 RFO step: Lambda=-2.83998737D-07. 1 2 3 0.00145298 0.00000198 0.00000000 0.00000142 0.00000038 0.00000038 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 A29 A30 A31 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 3.59136 3.44096 2.92573 2.90437 2.09392 2.09400 2.91789 2.09559 2.09566 2.08661 2.08659 2.08851 2.09025 2.09028 2.56267 2.07419 2.06955 2.06966 1.73346 1.95370 1.90954 1.90940 1.91257 1.91263 1.86381 1.96125 1.90847 1.90851 1.91222 1.91227 1.85826 1.91212 1.88148 1.88136 1.93853 1.93852 1.91006 1.94283 1.93754 1.93728 1.88210 1.88212 1.87939 2.17200 1.99209 2.11909 2.09657 2.14150 2.04512 -3.14070 1.03097 -1.02927 -3.13559 0.00708 3.14092 -1.01491 1.01347 1.01740 -3.13842 -1.11004 -1.01877 1.10859 3.13697 3.14014 -1.06643 1.06368 -1.02127 1.05534 -3.09773 1.01850 3.09511 -1.05796 -3.13885 1.04751 -1.04219 1.01911 -1.07772 3.11577 -1.01355 -3.11037 1.08312 -3.14042 0.00112 0.00001 3.14155 0.00008 -0.00013 0.00003 -0.00009 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00008 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00017 -0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00016 -0.00016 -0.00039 -0.00007 0.00000 -0.00017 -0.00011 -0.00011 -0.00008 -0.00009 -0.00010 -0.00010 -0.00009 0.00000 -0.00012 -0.00008 -0.00005 -0.00052 0.00025 -0.00012 -0.00012 -0.00002 -0.00004 0.00004 -0.00039 0.00000 0.00018 0.00009 0.00004 0.00011 0.00045 -0.00032 -0.00044 0.00013 -0.00002 0.00017 -0.00026 0.00012 0.00019 -0.00007 -0.00001 0.00003 -0.00037 0.00004 0.00032 0.00025 -0.00014 -0.00011 0.00194 0.00170 0.00191 -0.00017 -0.00024 0.00002 -0.00013 0.00010 -0.00004 -0.00019 0.00004 0.00005 -0.00010 0.00013 -0.00122 -0.00125 -0.00095 -0.00121 -0.00124 -0.00095 -0.00120 -0.00123 -0.00093 -0.00054 -0.00036 -0.00060 -0.00034 -0.00015 -0.00040 -0.00054 -0.00036 -0.00060 -0.00007 -0.00001 0.00000 0.00006 0.00028 -0.00028 0.00025 -0.00007 0.00009 0.00001 0.00014 0.00001 -0.00002 0.00003 0.00012 0.00015 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00008 -0.00005 0.00024 -0.00020 -0.00020 0.00020 0.00018 -0.00025 0.00007 0.00011 0.00009 -0.00015 -0.00009 -0.00003 0.00055 -0.00036 -0.00041 0.00016 0.00018 -0.00015 0.00037 -0.00016 -0.00010 -0.00004 -0.00009 0.00001 -0.00015 0.00030 -0.00015 0.00027 -0.00020 -0.00006 -0.00322 -0.00352 -0.00293 0.00013 0.00014 -0.00027 -0.00034 -0.00026 -0.00055 -0.00062 -0.00054 -0.00003 -0.00009 -0.00002 -0.00059 -0.00059 -0.00054 -0.00054 -0.00054 -0.00049 -0.00062 -0.00062 -0.00057 -0.00091 -0.00101 -0.00085 -0.00099 -0.00108 -0.00093 -0.00082 -0.00091 -0.00076 0.00021 0.00013 0.00019 0.00012 0.00061 -0.00044 0.00009 -0.00046 0.00002 0.00001 -0.00003 -0.00010 -0.00012 -0.00005 0.00003 0.00005 -0.00007 -0.00010 0.00000 -0.00011 -0.00006 0.00003 -0.00058 0.00049 -0.00032 -0.00032 0.00018 0.00014 -0.00021 -0.00032 0.00010 0.00027 -0.00006 -0.00005 0.00008 0.00100 -0.00068 -0.00085 0.00029 0.00016 0.00002 0.00011 -0.00004 0.00009 -0.00011 -0.00010 0.00004 -0.00051 0.00034 0.00017 0.00052 -0.00035 -0.00017 -0.00129 -0.00182 -0.00102 -0.00004 -0.00009 -0.00025 -0.00047 -0.00016 -0.00059 -0.00080 -0.00050 0.00002 -0.00019 0.00011 -0.00181 -0.00183 -0.00149 -0.00176 -0.00178 -0.00144 -0.00182 -0.00185 -0.00151 -0.00145 -0.00136 -0.00145 -0.00133 -0.00124 -0.00132 -0.00136 -0.00127 -0.00136 0.00014 0.00012 0.00020 0.00017 3.59197 3.44052 2.92582 2.90391 2.09394 2.09401 2.91787 2.09549 2.09554 2.08657 2.08662 2.08856 2.09017 2.09018 2.56267 2.07408 2.06950 2.06968 1.73288 1.95419 1.90923 1.90908 1.91275 1.91277 1.86360 1.96094 1.90857 1.90878 1.91216 1.91222 1.85834 1.91312 1.88080 1.88051 1.93882 1.93869 1.91008 1.94293 1.93750 1.93736 1.88200 1.88202 1.87943 2.17149 1.99243 2.11927 2.09709 2.14115 2.04495 3.14119 1.02916 -1.03029 -3.13564 0.00699 3.14066 -1.01538 1.01331 1.01681 -3.13923 -1.11054 -1.01874 1.10840 3.13709 3.13833 -1.06827 1.06218 -1.02302 1.05356 -3.09917 1.01668 3.09326 -1.05947 -3.14030 1.04615 -1.04364 1.01778 -1.07895 3.11445 -1.01491 -3.11164 1.08176 -3.14028 0.00124 0.00021 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000037 0.004746 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.276396e-07 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 2 3 3 3 4 4 5 5 5 6 6 7 7 4 6 3 4 8 9 5 10 11 12 13 14 15 16 7 17 18 19 1.9005 1.8209 1.5482 1.5369 1.1081 1.1081 1.5441 1.1089 1.109 1.1042 1.1042 1.1052 1.1061 1.1061 1.3561 1.0976 1.0952 1.0952 -DE/DX = 0.0001|-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|-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 A29 A30 A31 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 1 2 2 12 3 3 3 14 14 15 1 1 7 6 6 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 4 8 9 8 9 9 5 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 7 17 17 18 19 19 99.3199 111.9387 109.4088 109.4007 109.5819 109.5857 106.7886 112.3714 109.3474 109.3495 109.5621 109.5649 106.4706 109.5565 107.8008 107.794 111.0693 111.0693 109.4385 111.3157 111.0127 110.9979 107.8366 107.8373 107.6809 124.4466 114.1383 121.415 120.1248 122.6986 117.1766 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 6 4 4 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 17 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 4 4 4 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 2 12 13 7 17 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 18 19 18 180.0509 59.0705 -58.9728 -179.6563 0.4059 179.9613 -58.1501 58.0677 58.293 -179.8185 -63.6007 -58.3711 63.5175 179.7353 179.9168 -61.1022 60.9443 -58.5144 60.4666 -177.487 58.3556 177.3366 -60.6169 -179.843 60.0179 -59.713 58.3906 -61.7485 178.5206 -58.0719 -178.2111 62.058 -179.933 0.0641 0.0005 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.794230 0.000000 4.194545 1.531174 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6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|9 H 1S|2S|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|19 H 1S|2S 0.74100 1.22742 0.97668 1.00888 1.07533 0.85557 1.78974 1.79733 1.81097 0.21155 0.21086 0.20897 0.59856 0.69029 0.86032 0.25803 0.51794 0.90986 1.17426 0.81424 0.72443 0.60213 0.84879 0.89121 0.93548 0.01706 0.14077 0.17133 1.17426 0.81428 0.72707 0.58765 0.85942 0.88788 0.92748 0.04444 0.13691 0.19315 1.17425 0.81420 0.71773 0.77852 0.84885 0.87882 0.95606 0.07655 0.16256 0.31597 1.17422 0.81435 0.72683 0.67119 0.88770 0.91037 0.92568 0.15678 0.19823 0.22413 1.17440 0.81424 0.76915 0.51348 0.93101 0.91353 0.79227 -0.01081 0.12562 0.28894 1.17435 0.81434 0.74696 0.54910 0.92305 0.93921 0.78461 0.10032 0.23408 0.27260 0.51627 0.27209 0.51575 0.27674 0.51867 0.28389 0.51876 0.27996 0.51496 0.22252 0.51472 0.22524 0.51554 0.26368 0.51499 0.27130 0.51502 0.27166 0.51512 0.24028 0.51560 0.26244 0.51636 0.25344 -1.4418 1.5143 -0.0070 2.0909 -51.2323 -51.5453 -54.4253 1.7167 0.2462 0.0354 1.1687 0.8557 -2.0244 1.7167 0.2462 0.0354 -5.1244 15.6600 0.0485 -0.8311 7.4368 0.7660 -15.0076 4.8310 0.2553 -0.0407 -2097.0365 -180.9240 -88.6823 5.2002 7.4978 18.8453 0.1621 0.7567 -1.0314 -367.6421 -401.5188 -43.3436 1.2456 1.3929 6.8590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.815912 0.000000 4.240760 1.548230 0.000000 1.900466 1.536926 2.556795 0.000000 5.379629 2.569235 1.544081 3.935390 0.000000 1.820879 4.227743 5.391851 2.836936 6.749398 0.000000 2.819237 5.486726 6.721233 4.165014 8.038940 1.356108 0.000000 2.969560 1.108057 2.182880 2.175194 2.798773 4.522099 5.685555 0.000000 2.968145 1.108099 2.182807 2.175274 2.799282 4.520751 5.686017 1.779037 0.000000 4.547178 2.182740 1.108937 2.784273 2.181874 5.483179 6.820312 3.096744 2.535177 0.000000 4.547867 2.182796 1.108976 2.783667 2.181939 5.483700 6.819391 2.535889 3.096759 1.776771 0.000000 2.472660 2.191244 2.829431 1.104189 4.262422 2.967771 4.277997 2.530858 3.100836 3.159384 2.602177 0.000000 2.472555 2.191234 2.828164 1.104177 4.261980 2.966732 4.279858 3.100794 2.531901 2.601412 3.156442 1.802758 0.000000 6.343080 3.533362 2.201428 4.752045 1.105190 7.588953 8.910944 3.814173 3.815818 2.528488 2.526538 4.954016 4.954140 0.000000 5.502632 2.835350 2.198297 4.261263 1.106111 6.975701 8.216716 3.162733 2.612443 2.545979 3.108158 4.825112 4.478522 1.787126 0.000000 5.500175 2.832730 2.198122 4.259036 1.106129 6.973910 8.213484 2.608996 3.159738 3.108037 2.547848 4.477010 4.822750 1.787148 1.786112 0.000000 2.480926 4.247738 5.146493 2.721595 6.615000 1.097615 2.143708 4.689367 4.685736 5.109335 5.111838 2.628142 2.621782 7.335089 6.939633 6.940018 0.000000 3.822981 6.355486 7.476539 4.937318 8.866518 2.128181 1.095159 6.611025 6.610846 7.492695 7.492186 4.921308 4.921992 9.677923 9.090321 9.087802 2.477888 0.000000 3.033674 5.843568 7.211865 4.703815 8.411104 2.154815 1.095215 5.917091 5.919370 7.396767 7.394578 4.931848 4.936210 9.356583 8.506377 8.501474 3.131027 1.869363 0.000000 10.5167547 0.6535964 0.6251441 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= 100 100 100 100 100 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 11810 LenC2= 2333 LenP2D= 7899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.81D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.188422206777 -633.252553086077 -0.064130879300 -633.428159694431 -0.175606608354 -633.424295538172 0.003864156259 -633.440972646141 -0.016677107969 -633.441352258627 -0.000379612486 -633.441355621378 -0.000003362750 -633.441357333399 -0.000001712021 -633.441480707689 -0.000123374291 -633.441480761919 -0.000000054230 -633.441480759542 0.000000002378 -633.441480787027 -0.000000027486 -633.441480787637 -0.000000000609 -633.441480787654 -0.000000000017 -633.441480787667 -0.000000000013 -633.441480787661 0.000000000006 -633.441480788 16 6.315691549084e+02 -2.190592837642e+03 5.761016064801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783245. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67257524e-01 5.95774042e-01 -2.75159363e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010621904 -0.035939111 -0.000617070 0.004928353 -0.003506865 0.000664477 0.004803072 -0.000155227 0.000028687 -0.021165834 0.017399295 -0.001028703 -0.004787989 0.001351961 -0.000481434 0.010232791 0.015920964 0.000306615 0.020797471 -0.001390156 0.000666606 -0.000200337 -0.005092901 -0.005085951 -0.000111615 -0.004916125 0.005170824 0.001609984 0.006074812 0.005387744 0.000551759 0.005558249 -0.005934768 0.000665646 0.003853578 -0.005378598 0.000689184 0.003837496 0.005339496 -0.007038353 0.002670682 0.000165769 -0.000741324 -0.004392149 0.005574257 -0.001682379 -0.005125474 -0.004915137 -0.006706123 0.006723055 -0.000111771 0.005447441 0.003531407 0.000275779 0.003330156 -0.006403490 -0.000026822 0.035939111 0.008063262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.449330007312 -633.449350512661 -0.000020505350 -633.449350160460 0.000000352201 -633.449350763371 -0.000000602911 -633.449350768758 -0.000000005386 -633.449350769857 -0.000000001100 -633.449350770205 -0.000000000348 -633.449350770233 -0.000000000027 -633.449350770233 0.000000000000 -633.449350770 9 6.310280696348e+02 -2.175199468983e+03 5.687689586841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781984. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 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 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 -88.081670 -9.927605 -9.925745 -9.902069 -9.899576 -9.890731 -9.886195 -7.682903 -5.705976 -5.701170 -5.692325 -0.746653 -0.715070 -0.671683 -0.620267 -0.556232 -0.524610 -0.496729 -0.430428 -0.416529 -0.392241 -0.381225 -0.364915 -0.356998 -0.329183 -0.321110 -0.301526 -0.288902 -0.287431 -0.272139 -0.266960 -0.178741 -0.022649 0.001374 0.040457 0.082991 0.093573 0.113619 0.126736 0.137916 0.143263 0.148239 0.156786 0.173448 0.180654 0.186286 0.195445 0.209563 0.226523 0.231403 0.248718 0.263154 0.286462 0.290000 0.297040 0.298035 0.302085 0.313715 0.326684 0.352899 0.363443 0.368956 0.418669 0.438360 0.442924 0.464686 0.478293 0.519178 0.551467 0.581956 0.602442 0.648047 0.773421 0.813359 0.849028 0.869186 0.895640 0.957142 0.979538 1.004864 1.016269 1.077878 1.087156 1.105064 1.116144 1.123445 1.167573 1.179014 1.224686 1.296554 1.416461 5.131060 5.147106 5.264123 7.388960 22.368294 22.489705 22.582245 22.634713 22.658057 22.676984 191.631178 121.096230 15.957564 15.957426 15.958189 15.959025 15.957119 15.957731 18.392385 17.452692 17.460234 17.472664 1.602032 1.537546 1.491647 1.750776 1.566222 1.230581 1.477959 0.853096 1.161792 1.103217 0.958494 1.289984 1.222442 1.223859 1.065228 1.250123 1.479675 1.041321 1.709994 1.193121 1.683665 1.354164 1.803647 2.254706 1.086657 0.953502 1.070470 1.060060 1.284151 1.055143 1.272491 1.133529 0.818746 1.194579 1.134793 1.231567 0.805179 1.392527 1.588409 1.355990 1.106355 1.685688 1.075040 1.336361 1.320033 1.091877 1.613682 1.432602 1.695921 1.275096 1.454801 2.043278 1.340548 1.841620 2.452590 2.554403 1.752376 3.128242 2.580408 2.720316 2.340850 2.719418 2.508131 2.750992 3.038318 3.155029 3.089696 3.137598 3.079036 2.424036 2.570412 2.699218 2.554925 2.636832 2.533386 2.549923 2.557487 2.609561 2.786177 2.735674 13.842291 13.891120 13.879473 29.724873 57.392721 57.413256 57.406015 57.389272 57.371752 57.399848 495.166572 6.310280696348D+02 PT249.400S 2017-07-12T15:45:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C H H H H H H H H H H H H 0.250687 -0.319696 -0.352541 -0.723527 -0.689473 -0.311820 -0.538626 0.211637 0.207518 0.197436 0.201289 0.262514 0.260034 0.220778 0.213702 0.213313 0.244602 0.221963 0.230208 0.00000 -9.89073 -9.88619 -7.68290 -5.70598 -5.70117 -5.69232 -0.74665 -0.71507 -0.67168 -0.62027 -0.55623 -0.52461 -0.49673 -0.43043 -0.41653 -0.39224 -0.38122 -0.36491 -0.35700 -0.32918 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|9 H 1S|2S|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|19 H 1S|2S 0.74105 1.22735 0.97762 1.00857 1.07719 0.87746 1.78859 1.79581 1.81094 0.21206 0.21153 0.20936 0.57829 0.66362 0.85460 0.30561 0.54769 0.93525 1.17430 0.81427 0.72383 0.61499 0.84178 0.88472 0.93120 0.01906 0.13624 0.17917 1.17431 0.81430 0.72524 0.60673 0.84882 0.87952 0.92010 0.04658 0.14060 0.18453 1.17437 0.81419 0.71960 0.78149 0.81999 0.85921 0.94931 0.09355 0.16398 0.30262 1.17426 0.81437 0.72507 0.68537 0.87813 0.90325 0.91912 0.15774 0.20090 0.22761 1.17452 0.81427 0.76530 0.54213 0.90489 0.88803 0.77857 -0.00198 0.12504 0.29247 1.17439 0.81438 0.74823 0.56158 0.91233 0.93455 0.77734 0.09230 0.22004 0.27867 0.51133 0.27822 0.51130 0.27831 0.51359 0.29139 0.51357 0.29148 0.51089 0.23178 0.51090 0.23201 0.51108 0.27044 0.51052 0.27747 0.51051 0.27754 0.51102 0.25688 0.51032 0.27225 0.51093 0.26218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C H H H H H H H H H H H H 0.177409 -0.319556 -0.340745 -0.678318 -0.685820 -0.283234 -0.513821 0.210444 0.210393 0.195019 0.194943 0.257330 0.257088 0.218480 0.212016 0.211948 0.232104 0.217423 0.226896 0.00000 -5.55192451e-01 6.17132862e-01 -1.71682402e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4112 1.5686 -0.0436 2.1104 -50.3811 -51.5410 -54.8214 1.8337 -0.0858 -0.0591 1.8667 0.7068 -2.5736 1.8337 -0.0858 -0.0591 -1.6134 16.3521 -2.5111 -0.8939 7.2209 -0.9714 -15.8046 5.2954 -0.8300 -0.3493 -2156.0679 -187.3874 -89.3438 7.4913 1.1970 19.9192 1.8385 0.9805 1.4463 -383.2488 -421.2397 -44.2229 -0.7920 0.5490 7.8008 0 -633.4493508 2.595E-9 6.067E-5 1.3878719,0.5255072,-1.9133791,1.3633031,-0.0638221,-0.0439089 C01 [X(C6H12S1)] -0.5551925 0.6171329 -0.0171682 @ 0.000237029 0.000028224 0.000010502 0.000119242 0.000143262 0.000013568 -0.000000297 0.000041849 -0.000003215 -0.000209447 -0.000097583 -0.000023730 0.000034593 -0.000041905 -0.000011249 -0.000207918 -0.000025368 0.000003174 0.000018433 0.000048804 -0.000002765 -0.000031723 -0.000009424 -0.000009021 -0.000022662 -0.000020322 -0.000005230 -0.000013306 -0.000008526 -0.000013547 -0.000014252 -0.000015629 0.000020063 0.000042634 -0.000010055 -0.000001329 0.000037471 0.000001866 0.000020516 -0.000027475 0.000003617 0.000007950 0.000001553 0.000006750 -0.000011576 -0.000011734 0.000023536 0.000008160 0.000031063 -0.000012818 -0.000002959 0.000021044 -0.000037505 0.000006417 -0.000004249 -0.000018775 -0.000005730 104.1292 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138353 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.1292 0 1 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5065.inp" -scrdir="/scratch/" chk=000138353-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 000138353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 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 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| 0.000242 0.000060 0.015651 0.003419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.715362e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.9531112821 102 228 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.815911 0.000000 4.240760 1.548231 0.000000 1.900466 1.536926 2.556795 0.000000 5.379628 2.569235 1.544081 3.935389 0.000000 1.820879 4.227743 5.391852 2.836937 6.749398 0.000000 2.819238 5.486726 6.721234 4.165014 8.038940 1.356107 0.000000 2.969560 1.108057 2.182880 2.175194 2.798772 4.522099 5.685556 0.000000 2.968145 1.108098 2.182807 2.175274 2.799282 4.520751 5.686017 1.779036 0.000000 4.547177 2.182740 1.108937 2.784272 2.181874 5.483180 6.820311 3.096743 2.535177 0.000000 4.547866 2.182796 1.108976 2.783667 2.181939 5.483700 6.819390 2.535888 3.096758 1.776771 0.000000 2.472659 2.191244 2.829431 1.104189 4.262422 2.967771 4.277997 2.530858 3.100835 3.159384 2.602177 0.000000 2.472555 2.191234 2.828165 1.104176 4.261980 2.966732 4.279857 3.100794 2.531901 2.601413 3.156443 1.802758 0.000000 6.343080 3.533363 2.201427 4.752044 1.105191 7.588954 8.910944 3.814172 3.815817 2.528488 2.526538 4.954016 4.954141 0.000000 5.502632 2.835351 2.198297 4.261263 1.106111 6.975702 8.216716 3.162733 2.612443 2.545979 3.108158 4.825113 4.478522 1.787126 0.000000 5.500175 2.832730 2.198122 4.259035 1.106128 6.973910 8.213484 2.608996 3.159737 3.108037 2.547848 4.477010 4.822750 1.787148 1.786112 0.000000 2.480926 4.247738 5.146494 2.721595 6.614999 1.097615 2.143707 4.689367 4.685736 5.109335 5.111838 2.628142 2.621781 7.335089 6.939633 6.940018 0.000000 3.822982 6.355486 7.476539 4.937318 8.866517 2.128180 1.095159 6.611025 6.610846 7.492695 7.492185 4.921308 4.921992 9.677922 9.090321 9.087802 2.477887 0.000000 3.033675 5.843568 7.211865 4.703815 8.411104 2.154814 1.095215 5.917091 5.919370 7.396767 7.394578 4.931848 4.936209 9.356583 8.506378 8.501473 3.131026 1.869363 0.000000 C6H12S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:5,7,3,6,2,4,1/CRV:2.3,4.3/rA:19SCCCCC3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 10.5167580 0.6535964 0.6251442 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= 2485 NPrTT= 11810 LenC2= 2333 LenP2D= 7899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.81D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.215569166044 -633.264701653317 -0.049132487273 -633.434743791737 -0.170042138420 -633.431022330456 0.003721461281 -633.448324535383 -0.017302204927 -633.449225419903 -0.000900884520 -633.449241365317 -0.000015945413 -633.449243946507 -0.000002581191 -633.449350572506 -0.000106625999 -633.449350603197 -0.000000030690 -633.449350604199 -0.000000001002 -633.449350646039 -0.000000041841 -633.449350646708 -0.000000000669 -633.449350646725 -0.000000000017 -633.449350646731 -0.000000000006 -633.449350647 15 6.310280867470e+02 -2.175199547068e+03 5.687689983920e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782156. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14774972. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 1.92D+02 9.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 4.60D+01 2.57D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 2.29D-01 7.05D-02. 56 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 5.34D-05 1.46D-03. 22 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 8.88D-09 1.71D-05. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 3.97D-13 9.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 252 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.564 -0.367 69.966 -0.063 -0.030 51.677 202.352 0.970 121.336 -0.167 -0.052 82.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT310S 2017-07-12T15:47:38.000+02:00 -88.08167 -9.92760 -9.92574 -9.90207 -9.89957 -9.89073 -9.88619 -7.68290 -5.70597 -5.70117 -5.69232 -0.74665 -0.71507 -0.67168 -0.62027 -0.55623 -0.52461 -0.49673 -0.43043 -0.41653 -0.39224 -0.38123 -0.36491 -0.35700 -0.32918 -0.32111 -0.30153 -0.28890 -0.28743 -0.27214 -0.26696 -0.17874 -0.02265 0.00138 0.04046 0.08299 0.09357 0.11362 0.12674 0.13792 0.14326 0.14824 0.15679 0.17345 0.18065 0.18629 0.19545 0.20956 0.22652 0.23140 0.24872 0.26315 0.28646 0.29000 0.29704 0.29804 0.30209 0.31372 0.32669 0.35290 0.36344 0.36896 0.41867 0.43836 0.44292 0.46469 0.47829 0.51918 0.55147 0.58196 0.60244 0.64805 0.77343 0.81336 0.84903 0.86919 0.89564 0.95714 0.97954 1.00486 1.01627 1.07788 1.08716 1.10506 1.11614 1.12345 1.16757 1.17901 1.22469 1.29655 1.41646 5.13106 5.14711 5.26412 7.38896 22.36829 22.48970 22.58224 22.63471 22.65806 22.67698 191.63118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C H H H H H H H H H H H H 0.177420 -0.319564 -0.340747 -0.678304 -0.685821 -0.283251 -0.513819 0.210445 0.210395 0.195019 0.194944 0.257329 0.257088 0.218479 0.212016 0.211948 0.232103 0.217424 0.226895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S C C C C C C 0.177420 0.101276 0.049216 -0.163887 -0.043377 -0.051148 -0.069500 0.00000 5.64913672e-01 6.08493795e-01 1.36399731e-04 1.33564361e+02 -3.67217792e-01 6.99655409e+01 -6.26620184e-02 -2.97873034e-02 5.16766993e+01 -6.2845 -0.0033 -0.0033 -0.0024 6.7043 19.5599 36.6022 42.2616 86.9258 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 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 34.2879 42.0168 86.9240 91.2103 113.7966 199.4701 224.9513 279.0775 373.6138 421.9685 567.1364 665.3666 706.8827 740.6362 789.4676 883.1592 893.5772 913.8361 946.8395 1023.5302 1031.7422 1056.5813 1076.3794 1105.2599 1204.3926 1235.2231 1272.3884 1276.4720 1294.9412 1309.9375 1352.7896 1389.8806 1394.3828 1452.4842 1470.9348 1476.3683 1477.2682 1488.9103 1602.3476 2969.4212 2976.1102 2983.8056 3008.2484 3012.2771 3041.9346 3072.9346 3076.5556 3087.2251 3097.8882 3127.7352 3208.7949 2.4276 2.1640 3.6217 2.1486 2.0673 3.5156 1.1263 4.3760 3.0401 3.2313 1.5328 4.2888 6.1513 1.0697 1.1445 1.3817 1.7895 1.2009 1.0666 1.8412 2.3121 1.1358 2.4857 2.2691 1.5241 1.2181 1.2109 1.2096 1.0606 1.3162 1.5339 1.2097 1.1973 1.0886 1.0676 1.0422 1.0620 1.0868 4.1630 1.0584 1.0369 1.0591 1.0556 1.1002 1.1037 1.1014 1.0994 1.1088 1.0584 1.0962 1.1151 0.0017 0.0023 0.0161 0.0105 0.0158 0.0824 0.0336 0.2008 0.2500 0.3390 0.2905 1.1187 1.8110 0.3457 0.4203 0.6349 0.8419 0.5909 0.5634 1.1364 1.4501 0.7471 1.6968 1.6332 1.3025 1.0951 1.1551 1.1612 1.0479 1.3307 1.6538 1.3768 1.3716 1.3531 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