Gaussian 09 GINC-KIMIK2030 CBGUSER 000102901 EM64L-G09RevD.01 30-Jul-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 122.1246 0 1 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30994.inp" -scrdir="/scratch/" chk=000102901.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 000102901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 1 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 6 8 7 18 4 16 17 5 7 9 6 10 11 12 13 14 15 19 20 21 1.8181 1.8071 1.4234 0.9724 1.4654 1.0192 1.0192 1.5404 1.5306 1.0975 1.5301 1.0989 1.0983 1.0933 1.0944 1.0941 1.096 1.093 1.0931 1.0933 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 A35 6 7 4 4 16 3 3 3 5 5 7 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 4 4 14 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 18 16 17 17 5 7 9 7 9 9 6 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 19 20 21 20 21 21 98.2718 107.5593 109.6483 109.6416 106.4121 110.5157 109.6072 108.2036 112.6355 107.1335 108.6036 114.597 108.5818 108.44 109.5175 109.3803 105.9663 110.5045 107.4772 108.6922 110.8392 110.4839 108.7578 109.5065 108.5474 107.7094 112.7833 110.878 107.252 110.4332 110.4382 109.2308 109.704 108.4912 108.4934 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 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 8 8 8 6 6 6 18 18 18 16 16 16 17 17 17 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 12 13 19 20 21 4 14 15 5 7 9 5 7 9 6 10 11 6 10 11 6 10 11 2 14 15 2 14 15 2 14 15 1 12 13 1 12 13 1 12 13 178.5966 -60.3431 57.2009 60.651 -60.8697 179.8878 -59.0795 177.4032 61.5848 175.3689 -59.9141 58.3569 58.8833 -176.3998 -58.1287 65.7196 -57.0691 -171.7775 -57.2526 179.9587 65.2503 -176.6092 60.6022 -54.1063 178.0114 -61.0042 59.2928 -58.5099 62.4745 -177.2284 59.9891 -179.0264 -58.7294 179.4178 60.3768 -60.2535 -58.3 -177.341 62.0286 57.4255 -61.6155 177.7541 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-06 107 126 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= 3081 NPrTT= 14741 LenC2= 2930 LenP2D= 10048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.41D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00260 0.00277 0.00290 0.00422 0.00507 0.01351 0.02314 0.03595 0.04244 0.04748 0.04833 0.05103 0.05193 0.05353 0.05732 0.05938 0.08519 0.09786 0.10220 0.10985 0.11928 0.12295 0.13464 0.14037 0.14200 0.15892 0.16009 0.16028 0.16155 0.16638 0.17138 0.20209 0.20783 0.22090 0.22437 0.22926 0.25201 0.25250 0.28546 0.29343 0.29691 0.33669 0.33870 0.33958 0.34162 0.34358 0.34384 0.34446 0.34464 0.34495 0.35038 0.36196 0.43471 0.44530 0.45172 0.53428 RFO step: Lambda=-2.07981323D-07. 1 2 3 0.00174942 0.00000161 0.00000000 0.00000382 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A35 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 3.58469 3.55618 2.77566 1.87224 2.78929 1.93612 1.93553 2.93065 2.92353 2.12328 2.90755 2.09764 2.08878 2.08502 2.08372 2.07922 2.10354 2.08270 2.08274 2.08104 1.71834 1.89952 2.00806 1.99625 1.96087 1.92303 1.88735 1.96697 1.97003 1.85135 1.86576 1.98815 1.88725 1.89339 1.90986 1.91203 1.86937 1.89987 1.87689 1.89675 1.94064 1.93480 1.91341 1.96087 1.83894 1.93358 1.92881 1.91155 1.88784 1.92472 1.92656 1.86459 1.92363 1.91141 1.91200 -3.09109 -0.98684 1.08316 1.07285 -1.05689 -3.13447 -1.05322 3.12876 1.09106 3.13060 -0.99199 1.06652 0.82203 2.98263 -1.24205 1.06521 -1.06188 -3.08363 -1.04664 3.10946 1.08771 -3.08412 1.07198 -0.94977 3.09485 -1.13990 0.93822 -1.05632 0.99211 3.07023 0.97260 3.02104 -1.18403 -2.92949 1.28917 -0.84409 -0.81494 -2.87946 1.27046 1.22963 -0.83489 -2.96816 -0.00006 -0.00006 -0.00004 0.00008 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00007 0.00007 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00003 0.00003 0.00003 0.00006 -0.00006 -0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00003 0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00007 -0.00005 0.00001 -0.00001 -0.00005 0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00063 -0.00060 -0.00010 -0.00003 0.00000 0.00011 0.00008 0.00011 0.00007 0.00004 0.00003 0.00008 0.00001 0.00007 0.00010 0.00006 0.00009 0.00011 0.00011 0.00006 -0.00007 0.00022 0.00011 -0.00012 -0.00016 -0.00016 0.00014 0.00003 0.00003 0.00005 -0.00009 -0.00008 -0.00006 0.00017 0.00005 0.00005 -0.00015 0.00029 0.00031 0.00021 -0.00021 -0.00029 -0.00028 0.00009 0.00020 0.00000 -0.00003 -0.00002 -0.00025 0.00029 0.00031 0.00027 -0.00030 -0.00028 -0.00029 -0.00128 -0.00118 -0.00123 -0.00005 -0.00008 -0.00007 0.00044 0.00029 0.00048 -0.00103 -0.00100 -0.00100 -0.00085 -0.00082 -0.00082 0.00073 0.00076 0.00087 0.00064 0.00066 0.00078 0.00070 0.00073 0.00084 0.00051 0.00080 0.00047 0.00043 0.00072 0.00039 0.00046 0.00074 0.00041 -0.00109 -0.00153 -0.00083 -0.00117 -0.00162 -0.00091 -0.00129 -0.00173 -0.00103 -0.00007 -0.00008 -0.00006 0.00014 -0.00008 -0.00019 -0.00010 -0.00011 0.00000 0.00016 0.00020 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00006 0.00000 0.00003 0.00004 0.00028 -0.00049 0.00010 0.00008 0.00034 -0.00006 -0.00035 0.00023 0.00022 -0.00009 0.00007 0.00004 -0.00005 -0.00013 0.00013 -0.00015 0.00017 -0.00005 0.00019 0.00002 -0.00020 0.00026 -0.00021 0.00023 -0.00054 0.00035 -0.00014 -0.00019 0.00028 0.00007 0.00005 0.00000 -0.00014 -0.00002 0.00005 0.00152 0.00136 0.00123 0.00030 0.00040 0.00031 0.00088 0.00127 0.00106 -0.00213 -0.00213 -0.00213 -0.00283 -0.00283 -0.00283 0.00070 0.00054 0.00043 0.00104 0.00088 0.00078 0.00089 0.00073 0.00063 0.00036 -0.00027 -0.00012 0.00018 -0.00045 -0.00031 0.00024 -0.00039 -0.00025 -0.00076 -0.00084 -0.00061 -0.00070 -0.00078 -0.00055 -0.00050 -0.00058 -0.00036 -0.00069 -0.00067 -0.00015 0.00011 -0.00007 -0.00008 -0.00002 0.00000 0.00006 0.00020 0.00023 0.00010 0.00004 0.00008 0.00010 0.00003 0.00015 0.00011 0.00014 0.00011 0.00021 -0.00027 0.00022 -0.00002 0.00020 -0.00022 -0.00021 0.00026 0.00025 -0.00004 -0.00002 -0.00004 -0.00010 0.00004 0.00019 -0.00010 0.00002 0.00025 0.00050 0.00022 -0.00041 -0.00003 -0.00049 0.00032 -0.00034 0.00035 -0.00017 -0.00020 0.00004 0.00036 0.00035 0.00028 -0.00044 -0.00030 -0.00024 0.00024 0.00018 0.00000 0.00024 0.00031 0.00024 0.00132 0.00156 0.00154 -0.00317 -0.00313 -0.00313 -0.00368 -0.00364 -0.00365 0.00143 0.00130 0.00130 0.00168 0.00155 0.00155 0.00160 0.00146 0.00147 0.00087 0.00054 0.00035 0.00061 0.00027 0.00008 0.00069 0.00035 0.00016 -0.00184 -0.00237 -0.00143 -0.00187 -0.00239 -0.00146 -0.00179 -0.00231 -0.00138 3.58399 3.55551 2.77550 1.87236 2.78922 1.93604 1.93551 2.93064 2.92359 2.12348 2.90778 2.09774 2.08881 2.08510 2.08382 2.07925 2.10369 2.08282 2.08288 2.08115 1.71856 1.89924 2.00828 1.99623 1.96107 1.92281 1.88714 1.96723 1.97028 1.85132 1.86574 1.98811 1.88715 1.89343 1.91005 1.91193 1.86939 1.90012 1.87739 1.89697 1.94023 1.93477 1.91292 1.96119 1.83860 1.93393 1.92864 1.91134 1.88788 1.92508 1.92691 1.86486 1.92320 1.91111 1.91176 -3.09085 -0.98666 1.08316 1.07309 -1.05658 -3.13423 -1.05190 3.13032 1.09260 3.12743 -0.99512 1.06339 0.81836 2.97899 -1.24569 1.06664 -1.06059 -3.08232 -1.04495 3.11101 1.08927 -3.08253 1.07343 -0.94830 3.09572 -1.13937 0.93856 -1.05571 0.99238 3.07031 0.97330 3.02139 -1.18386 -2.93133 1.28681 -0.84552 -0.81681 -2.88185 1.26900 1.22784 -0.83721 -2.96954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000029 0.006792 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.014213e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 6 8 7 18 4 16 17 5 7 9 6 10 11 12 13 14 15 19 20 21 1.8969 1.8819 1.4688 0.9907 1.476 1.0246 1.0242 1.5508 1.5471 1.1236 1.5386 1.11 1.1053 1.1033 1.1027 1.1003 1.1131 1.1021 1.1021 1.1012 -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 = 0.0001|-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 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 A35 6 7 4 4 16 3 3 3 5 5 7 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 4 4 14 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 18 16 17 17 5 7 9 7 9 9 6 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 19 20 21 20 21 21 98.4539 108.8345 115.0533 114.3768 112.3494 110.1814 108.1372 112.6991 112.8745 106.0748 106.9003 113.9126 108.1315 108.483 109.427 109.5512 107.107 108.8548 107.5379 108.6755 111.1903 110.8559 109.6304 112.3497 105.3637 110.786 110.5129 109.5237 108.1654 110.2782 110.3835 106.8329 110.216 109.5158 109.5495 -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 = -0.0001|-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|-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 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 8 8 8 6 6 6 18 18 18 16 16 16 17 17 17 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 5 12 13 19 20 21 4 14 15 5 7 9 5 7 9 6 10 11 6 10 11 6 10 11 2 14 15 2 14 15 2 14 15 1 12 13 1 12 13 1 12 -177.1062 -56.5419 62.0605 61.4697 -60.5553 -179.592 -60.3449 179.2647 62.5132 179.3701 -56.8368 61.1072 47.099 170.8921 -71.1639 61.0318 -60.8414 -176.6788 -59.9679 178.1589 62.3215 -176.7071 61.4197 -54.4177 177.3218 -65.3115 53.7559 -60.5229 56.8438 175.9112 55.7262 173.0929 -67.8397 -167.8476 73.8643 -48.3628 -46.6928 -164.9809 72.792 70.4524 -47.8357 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.877424 0.000000 4.731051 3.694054 0.000000 4.185329 2.413233 1.465427 0.000000 2.755993 2.929510 2.470324 1.540390 0.000000 1.818092 3.539720 3.080516 2.583808 1.530094 0.000000 4.753108 1.423395 2.448573 1.530586 2.555443 3.075316 0.000000 1.807074 5.853987 5.610422 5.322031 4.148404 2.741591 5.592142 0.000000 4.892978 2.652681 2.087283 1.097473 2.138530 3.493062 2.149163 6.220862 0.000000 2.922427 3.920862 2.682212 2.158524 1.098911 2.161554 3.488876 4.448610 2.452284 0.000000 2.912297 2.632481 3.400965 2.156242 1.098312 2.159350 2.825549 4.459327 2.406914 1.754392 0.000000 2.386329 3.073663 3.498505 2.854024 2.174071 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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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|20 H 1S|2S|21 H 1S|2S 0.74100 1.22743 0.97657 1.00958 1.06590 0.85328 1.78961 1.81261 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-24.3138 3.0903 12.9255 -27.0569 -5.5110 -3.9825 -4.8856 -1530.6291 -380.9991 -234.8289 -7.9170 62.9975 -20.9701 -2.2052 25.5892 -1.9881 -342.7027 -328.0664 -99.9712 21.6723 27.0606 13.7201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248042 0.000000 4.649450 3.768220 0.000000 4.235360 2.505790 1.476030 0.000000 2.802164 3.051618 2.482574 1.550831 0.000000 1.896934 3.694558 3.035213 2.589749 1.538611 0.000000 4.931187 1.468814 2.448215 1.547064 2.581418 3.115880 0.000000 1.881851 6.193180 5.636417 5.445987 4.258156 2.861699 5.796677 0.000000 4.945733 2.696676 2.172806 1.123591 2.152326 3.514890 2.160212 6.353351 0.000000 2.845191 4.039135 2.719268 2.169945 1.110023 2.176139 3.519736 4.513303 2.461974 0.000000 3.068292 2.724835 3.424689 2.171107 1.105332 2.174246 2.829417 4.594957 2.417027 1.782060 0.000000 2.465180 3.276687 3.605160 2.973583 2.193618 1.103345 2.932520 2.948340 3.916764 3.091110 2.455295 0.000000 2.480674 4.264228 2.644350 2.771828 2.188877 1.102656 3.334106 3.019603 3.808891 2.609806 3.091274 1.802960 0.000000 4.603987 2.055327 2.746655 2.190199 2.814513 2.756086 1.100274 5.134166 3.085710 3.828922 3.169694 2.331814 2.851794 0.000000 5.956936 2.134703 2.643032 2.187129 3.534531 4.102300 1.113143 6.761025 2.539445 4.342098 3.848779 3.956115 4.125136 1.792584 0.000000 5.659081 4.064001 1.024552 2.123475 3.414648 3.986098 2.692435 6.559811 2.549134 3.672608 4.256934 4.427011 3.542457 3.081500 2.441343 0.000000 4.514741 4.589980 1.024236 2.115578 2.657759 3.224013 3.377354 5.611484 2.600047 2.468126 3.676895 4.034321 2.763380 3.654840 3.640724 1.702008 0.000000 5.783097 0.990749 4.012890 2.692358 3.357775 4.318434 2.019553 6.925382 2.453841 4.177861 2.925735 4.070840 4.906980 2.884714 2.414546 4.222447 4.764361 0.000000 2.488705 5.851074 5.889363 5.548157 4.459917 3.033432 5.607676 1.102118 6.480896 4.949705 4.647880 2.701989 3.325753 4.846114 6.577854 6.757976 6.048235 6.661542 0.000000 2.490155 6.476753 5.372427 5.469012 4.484413 3.026069 5.841925 1.102138 6.455020 4.700436 5.045798 3.227414 2.768681 5.112725 6.695349 6.231303 5.307685 7.234285 1.808001 0.000000 2.440151 7.159137 6.611973 6.411267 5.121465 3.838693 6.837297 1.101241 7.257049 5.237800 5.375914 3.973714 4.032695 6.211728 7.823645 7.559479 6.492444 7.854064 1.799530 1.799921 0.000000 2.6989055 0.7040584 0.6393593 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= 113 113 113 113 113 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 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= 3081 NPrTT= 14741 LenC2= 2919 LenP2D= 9949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -725.594333121889 -725.638188192424 -0.043855070535 -725.815789848284 -0.177601655860 -725.816347341533 -0.000557493248 -725.819930049446 -0.003582707913 -725.820019950334 -0.000089900888 -725.820025625707 -0.000005675373 -725.820026381832 -0.000000756125 -725.820192301148 -0.000165919316 -725.820192440521 -0.000000139373 -725.820192432193 0.000000008328 -725.820192451643 -0.000000019450 -725.820192451838 -0.000000000196 -725.820192451849 -0.000000000010 -725.820192451849 0.000000000000 -725.820192452 15 7.237028245503e+02 -2.650299340705e+03 7.312745265659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22513147. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08820846e+00 7.64833021e-01 2.51187372e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009421191 -0.001536236 -0.037327379 0.012325868 -0.029638887 0.000344944 0.000442935 0.007517279 0.005819825 0.010422032 0.002294125 0.006000577 -0.000309318 -0.002201185 -0.001082145 -0.016598702 0.003964974 0.008522883 -0.004519205 0.012345098 0.003418152 0.010815075 -0.001022490 0.015151640 -0.008619364 -0.008729603 -0.013671475 0.001782213 0.006075369 -0.003442195 -0.000235259 -0.005421727 -0.001792301 -0.003374255 -0.005067785 0.004352622 -0.002063270 0.005049577 0.004531472 0.005159546 -0.000516572 0.000480309 -0.009552777 0.009214034 0.007112180 -0.008541581 0.001873839 0.010268759 0.008309447 0.009188391 -0.003279541 -0.009005843 -0.002827045 -0.013542823 -0.000932266 -0.004746912 0.005597079 0.000518553 0.005032668 0.005354896 0.004554980 -0.000846913 -0.002817481 0.037327379 0.009082277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.831830065072 -725.831846652635 -0.000016587564 -725.831846308116 0.000000344519 -725.831846934539 -0.000000626424 -725.831846938286 -0.000000003747 -725.831846938715 -0.000000000429 -725.831846938749 -0.000000000034 -725.831846938750 -0.000000000001 -725.831846939 8 7.230948048061e+02 -2.630819593139e+03 7.219738763457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22511752. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -88.060591 -18.760973 -13.980084 -9.941580 -9.937741 -9.909342 -9.907385 -9.896996 -7.661290 -5.684883 -5.680241 -5.669724 -0.927441 -0.811358 -0.721186 -0.679434 -0.639576 -0.591106 -0.537926 -0.508618 -0.460644 -0.436118 -0.422146 -0.407653 -0.383034 -0.373350 -0.364627 -0.362502 -0.342593 -0.313436 -0.303290 -0.292833 -0.274042 -0.259781 -0.221912 -0.185207 -0.171775 0.015637 0.032697 0.035171 0.063478 0.086524 0.115203 0.121440 0.128369 0.138856 0.150384 0.156522 0.165904 0.172135 0.172789 0.190207 0.195593 0.204387 0.208783 0.228493 0.240265 0.262999 0.267419 0.273265 0.283844 0.323063 0.332880 0.371062 0.376992 0.381194 0.397577 0.418996 0.433746 0.444512 0.471907 0.509961 0.525227 0.561302 0.594781 0.622127 0.665956 0.696066 0.707425 0.770612 0.799023 0.820470 0.845060 0.882962 0.912429 0.959501 0.971338 0.979002 1.001626 1.019437 1.052831 1.058483 1.062343 1.100466 1.121137 1.136012 1.171130 1.201723 1.288471 1.369291 1.410327 1.638734 5.159755 5.161245 5.251894 7.382738 22.465809 22.545756 22.580259 22.622093 22.665007 31.468535 41.475118 191.618294 121.096438 29.119161 22.049693 15.959301 15.960556 15.957725 15.957153 15.957467 18.393107 17.453125 17.460342 17.474286 2.536734 1.758137 1.638682 1.666401 1.572523 1.505817 1.824575 1.535555 1.300156 1.250862 1.189617 1.418377 1.136468 1.068605 1.297540 1.054883 1.390371 1.367432 1.236762 1.626186 1.906860 1.762051 2.191636 1.643409 1.829409 1.785193 1.786017 1.771250 1.364512 1.020917 1.176282 1.215410 1.480191 1.446352 1.303520 1.410555 1.165319 1.366400 1.074334 1.353886 1.403350 1.516177 1.480846 1.376730 1.573107 1.298541 1.221581 1.500335 1.228757 1.432824 1.614393 1.976310 1.685214 1.610839 1.935334 1.966396 2.004327 2.187608 2.479934 2.028864 2.292383 2.333932 2.334831 2.687360 2.507290 2.516633 2.412462 2.498944 2.766119 2.662428 3.164016 3.064696 3.071974 3.005071 2.957605 2.676775 2.692587 2.889347 2.694408 2.855719 2.667229 2.622833 2.584577 2.686412 2.717661 2.755885 2.905041 2.851630 3.272845 4.689937 13.850591 13.879495 13.878530 29.706825 57.414222 57.395250 57.399901 57.388643 57.377597 80.073356 105.852220 495.128802 7.230948048061D+02 PT450.800S 2017-07-30T10:36:25.000+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 O N C C C C C H H H H H H H H H H H H H 0.213333 -0.411437 -0.562684 -0.172272 -0.328036 -0.730636 -0.379450 -0.879606 0.206003 0.212367 0.226668 0.279921 0.277748 0.243771 0.187774 0.255441 0.259707 0.333276 0.256683 0.255703 0.255726 0.00000 -9.90934 -9.90738 -9.89700 -7.66129 -5.68488 -5.68024 -5.66972 -0.92744 -0.81136 -0.72119 -0.67943 -0.63958 -0.59111 -0.53793 -0.50862 -0.46064 -0.43612 -0.42215 -0.40765 -0.38303 -0.37335 -0.36463 -0.36250 -0.34259 -0.31344 -0.30329 -0.29283 -0.27404 -0.25978 -0.22191 -0.18521 -0.17177 0.01564 0.03270 0.03517 0.06348 0.08652 0.11520 0.12144 0.12837 0.13886 0.15038 0.15652 0.16590 0.17213 0.17279 0.19021 0.19559 0.20439 0.20878 0.22849 0.24026 0.26300 0.26742 0.27327 0.28384 0.32306 0.33288 0.37106 0.37699 0.38119 0.39758 0.41900 0.43375 0.44451 0.47191 0.50996 0.52523 0.56130 0.59478 0.62213 0.66596 0.69607 0.70742 0.77061 0.79902 0.82047 0.84506 0.88296 0.91243 0.95950 0.97134 0.97900 1.00163 1.01944 1.05283 1.05848 1.06234 1.10047 1.12114 1.13601 1.17113 1.20172 1.28847 1.36929 1.41033 1.63873 5.15975 5.16124 5.25189 7.38274 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-0.37476 -0.44474 0.15523 0.13417 -0.29285 0.08524 -0.88228 0.03743 -0.92938 -0.27357 0.62253 -0.61353 -0.25430 -0.30134 -0.05122 0.01972 -0.34284 -0.14427 -0.55026 0.06399 2.52925 -0.34608 0.34550 -0.23472 -0.17768 0.10515 -0.05682 -0.06120 0.09207 0.00931 -0.01423 0.00515 0.08292 -0.06266 -0.12834 0.05058 -0.00599 -0.02165 -0.00103 0.00691 0.01696 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|20 H 1S|2S|21 H 1S|2S 0.74104 1.22736 0.97750 1.00917 1.06988 0.87174 1.78837 1.81254 1.79418 0.21280 0.20947 0.21218 0.56654 0.87127 0.63766 0.33701 0.97771 0.53914 1.13237 0.85949 0.94808 0.90688 1.22883 1.08196 1.12187 0.43106 0.38506 0.33654 1.15928 0.83123 0.82509 0.79499 1.04805 0.92153 1.11438 0.30818 0.20120 0.41863 1.17443 0.81416 0.73367 0.56329 0.89377 0.79899 0.87328 0.11333 0.04554 0.09475 1.17429 0.81421 0.72416 0.62308 0.84216 0.93322 0.88507 0.02143 0.17687 0.14324 1.17434 0.81424 0.71556 0.78683 0.79068 0.95500 0.88919 0.09805 0.31791 0.15012 1.17444 0.81419 0.74531 0.61106 0.95396 0.74109 0.88033 0.23497 0.06848 0.12789 1.17428 0.81440 0.72198 0.81031 0.89569 0.94356 0.85103 0.21024 0.25075 0.16967 0.51603 0.29016 0.51176 0.27818 0.51010 0.25715 0.51226 0.22258 0.50865 0.21150 0.51671 0.24131 0.51565 0.30349 0.50273 0.22958 0.50074 0.22239 0.49069 0.17886 0.50779 0.23679 0.50801 0.23860 0.50675 0.24279 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 O N C C C C C H H H H H H H H H H H H H 0.144435 -0.432136 -0.622565 -0.105211 -0.337743 -0.691908 -0.351713 -0.841914 0.193813 0.210058 0.232756 0.265159 0.279850 0.241974 0.180857 0.267686 0.276864 0.330458 0.255423 0.253397 0.250459 0.00000 -9.33630814e-01 7.65685824e-01 1.05943806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3731 1.9462 0.2693 3.0808 -49.7978 -60.7116 -58.1749 -4.7208 7.9340 0.5064 6.4303 -4.4835 -1.9468 -4.7208 7.9340 0.5064 -71.7101 15.5329 10.1776 -22.7583 -1.1272 13.4349 -26.2215 -6.6083 -1.0331 -7.9880 -1617.8144 -375.8530 -240.6548 -38.7391 64.4212 -68.6257 12.0347 21.6612 3.8464 -369.7211 -342.5168 -100.1436 32.0217 23.2296 -0.3440 0 -725.8318469 8.132E-9 4.873E-5 4.7807715,-3.3333593,-1.4474122,-3.5097788,5.8987579,0.3765195 C01 [X(C5H13N1O1S1)] -0.9336308 0.7656858 0.1059438 @ -0.000020621 -0.000006967 0.000086094 0.000089433 -0.000040516 0.000144053 -0.000049440 0.000021614 0.000100339 0.000065115 -0.000036643 -0.000028985 -0.000056904 0.000047088 -0.000045285 0.000138840 -0.000000589 -0.000053731 -0.000053921 -0.000006256 -0.000041158 -0.000071656 0.000024679 -0.000134133 -0.000046247 -0.000021092 -0.000048752 -0.000011188 0.000034219 -0.000007825 0.000005878 -0.000020304 -0.000002908 -0.000046826 0.000003027 0.000038812 0.000001679 -0.000007281 0.000033685 0.000037493 -0.000033949 -0.000021411 -0.000033424 0.000040278 0.000008616 0.000008061 -0.000009758 -0.000027577 0.000039121 -0.000023425 -0.000006152 -0.000041576 0.000042767 -0.000071048 0.000009877 -0.000012445 0.000035436 0.000002442 0.000008192 0.000044385 0.000033864 -0.000002638 -0.000002455 122.1246 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102901 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21309.inp" -scrdir="/scratch/" chk=000102901-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 000102901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 1 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 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| 0.000203 0.000062 0.030000 0.012352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.9190914718 114 256 114 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 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 0 122.1246 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248042 0.000000 4.649449 3.768220 0.000000 4.235360 2.505790 1.476030 0.000000 2.802164 3.051617 2.482574 1.550831 0.000000 1.896934 3.694558 3.035212 2.589748 1.538611 0.000000 4.931187 1.468814 2.448214 1.547063 2.581418 3.115880 0.000000 1.881851 6.193179 5.636418 5.445987 4.258157 2.861700 5.796677 0.000000 4.945733 2.696676 2.172806 1.123591 2.152325 3.514889 2.160211 6.353350 0.000000 2.845191 4.039135 2.719268 2.169945 1.110023 2.176139 3.519736 4.513303 2.461974 0.000000 3.068292 2.724834 3.424689 2.171107 1.105331 2.174245 2.829416 4.594957 2.417027 1.782059 0.000000 2.465179 3.276688 3.605160 2.973584 2.193619 1.103345 2.932521 2.948339 3.916763 3.091110 2.455295 0.000000 2.480674 4.264227 2.644350 2.771828 2.188878 1.102656 3.334106 3.019603 3.808890 2.609806 3.091273 1.802960 0.000000 4.603987 2.055328 2.746655 2.190199 2.814513 2.756086 1.100275 5.134166 3.085709 3.828922 3.169694 2.331814 2.851793 0.000000 5.956935 2.134703 2.643031 2.187128 3.534530 4.102299 1.113142 6.761025 2.539445 4.342098 3.848778 3.956115 4.125135 1.792584 0.000000 5.659080 4.064002 1.024552 2.123475 3.414648 3.986097 2.692435 6.559811 2.549134 3.672608 4.256933 4.427010 3.542456 3.081500 2.441343 0.000000 4.514741 4.589981 1.024236 2.115579 2.657759 3.224013 3.377354 5.611484 2.600046 2.468126 3.676895 4.034321 2.763380 3.654841 3.640723 1.702008 0.000000 5.783097 0.990748 4.012890 2.692358 3.357775 4.318433 2.019552 6.925382 2.453841 4.177861 2.925734 4.070840 4.906980 2.884714 2.414547 4.222447 4.764361 0.000000 2.488705 5.851075 5.889363 5.548157 4.459918 3.033433 5.607677 1.102118 6.480896 4.949705 4.647880 2.701989 3.325753 4.846115 6.577854 6.757976 6.048235 6.661542 0.000000 2.490155 6.476753 5.372428 5.469012 4.484414 3.026069 5.841926 1.102139 6.455020 4.700436 5.045798 3.227414 2.768682 5.112726 6.695349 6.231303 5.307685 7.234285 1.808001 0.000000 2.440151 7.159137 6.611973 6.411267 5.121465 3.838693 6.837298 1.101241 7.257049 5.237800 5.375914 3.973714 4.032696 6.211729 7.823644 7.559478 6.492444 7.854063 1.799530 1.799920 0.000000 C5H13NOS 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 0 122.1246 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/rA:21SONCCCCCHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s4;s1;s4;s5;s5;s6;s6;s7;s7;s3;s3;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6989059 0.7040584 0.6393593 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= 3081 NPrTT= 14741 LenC2= 2919 LenP2D= 9949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -725.615148608241 -725.649485626117 -0.034337017877 -725.826678833341 -0.177193207223 -725.827357667778 -0.000678834438 -725.831612777992 -0.004255110213 -725.831777216278 -0.000164438287 -725.831783381503 -0.000006165225 -725.831784365040 -0.000000983537 -725.831827566393 -0.000043201353 -725.831827691682 -0.000000125289 -725.831827670108 0.000000021574 -725.831827715192 -0.000000045084 -725.831827715379 -0.000000000188 -725.831827715405 -0.000000000026 -725.831827715409 -0.000000000004 -725.831827715 15 7.230948807782e+02 -2.630819659391e+03 7.219738594256e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22511944. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22507203. 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= 6555 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= 4.32D-15 1.52D-09 XBig12= 9.48D+01 4.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.32D-15 1.52D-09 XBig12= 6.57D+00 5.40D-01. 63 vectors produced by pass 2 Test12= 4.32D-15 1.52D-09 XBig12= 3.31D-02 2.49D-02. 63 vectors produced by pass 3 Test12= 4.32D-15 1.52D-09 XBig12= 5.24D-06 2.78D-04. 28 vectors produced by pass 4 Test12= 4.32D-15 1.52D-09 XBig12= 2.31D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 4.32D-15 1.52D-09 XBig12= 7.93D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.178 -2.758 68.706 3.238 0.697 73.682 145.519 -3.486 107.555 2.837 1.251 125.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.700S 2017-07-30T10:39:11.000+02:00 -88.06060 -18.76098 -13.98008 -9.94158 -9.93774 -9.90934 -9.90739 -9.89699 -7.66129 -5.68489 -5.68025 -5.66973 -0.92744 -0.81136 -0.72119 -0.67943 -0.63958 -0.59111 -0.53793 -0.50862 -0.46064 -0.43612 -0.42214 -0.40765 -0.38303 -0.37335 -0.36463 -0.36250 -0.34259 -0.31344 -0.30329 -0.29283 -0.27404 -0.25978 -0.22191 -0.18521 -0.17178 0.01564 0.03270 0.03517 0.06348 0.08653 0.11520 0.12144 0.12837 0.13886 0.15038 0.15652 0.16590 0.17213 0.17279 0.19021 0.19559 0.20439 0.20878 0.22849 0.24027 0.26300 0.26741 0.27326 0.28385 0.32306 0.33288 0.37106 0.37700 0.38120 0.39758 0.41900 0.43375 0.44452 0.47190 0.50996 0.52523 0.56130 0.59478 0.62212 0.66595 0.69607 0.70743 0.77062 0.79903 0.82048 0.84506 0.88296 0.91243 0.95950 0.97134 0.97900 1.00163 1.01944 1.05283 1.05848 1.06234 1.10047 1.12113 1.13601 1.17113 1.20172 1.28847 1.36928 1.41035 1.63874 5.15973 5.16124 5.25188 7.38273 22.46581 22.54576 22.58026 22.62210 22.66501 31.46854 41.47511 191.61829 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 O N C C C C C H H H H H H H H H H H H H 0.144449 -0.432140 -0.622581 -0.105006 -0.337871 -0.691878 -0.351726 -0.841935 0.193756 0.210069 0.232777 0.265159 0.279840 0.241951 0.180854 0.267680 0.276851 0.330461 0.255427 0.253398 0.250463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C 0.144449 -0.101678 -0.078050 0.088751 0.104974 -0.146878 0.071079 -0.082646 0.00000 -8.99330563e-01 8.05576551e-01 1.06934421e-01 1.03177599e+02 -2.75799649e+00 6.87060652e+01 3.23806169e+00 6.97491466e-01 7.36817320e+01 -10.7868 -7.9343 -0.0025 -0.0017 -0.0011 12.4044 36.8532 53.3855 76.0082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1903 53.1210 75.8285 122.5514 149.5852 161.4835 213.1940 235.9648 252.6095 290.1618 306.8120 369.5788 476.1111 529.2791 607.6922 666.1755 732.0726 775.1742 837.6922 944.5778 957.1149 963.0855 979.0398 984.7116 1031.7044 1057.5672 1087.8421 1141.6363 1166.7023 1228.7927 1251.4922 1286.5527 1298.4912 1333.1908 1341.7010 1355.5237 1372.7650 1391.5480 1448.2655 1457.6760 1461.6370 1466.5676 1473.0326 1637.0095 2813.7456 2941.6518 2976.8370 2998.6225 3016.8390 3053.2817 3095.0341 3100.5444 3110.0107 3127.6847 3458.6522 3557.4092 3586.3750 3.6818 4.0305 2.8253 2.6833 1.1572 2.1790 3.1241 1.0871 2.9381 3.0068 1.3548 2.2346 3.6316 2.1086 1.6554 6.8623 3.6577 1.2838 2.6966 1.5287 2.1985 1.5489 1.4720 1.4283 2.1222 2.3475 1.4037 1.2428 1.6385 1.3673 1.2611 1.1325 1.2029 1.3370 1.1800 1.3887 1.3199 1.5485 1.0536 1.0763 1.0648 1.0845 1.0826 1.0978 1.0808 1.0713 1.0660 1.0291 1.0560 1.0959 1.1069 1.0938 1.1057 1.1023 1.0449 1.0660 1.0980 0.0028 0.0067 0.0096 0.0237 0.0153 0.0335 0.0837 0.0357 0.1105 0.1492 0.0751 0.1798 0.4850 0.3480 0.3602 1.7943 1.1550 0.4545 1.1149 0.8036 1.1866 0.8465 0.8313 0.8160 1.3309 1.5469 0.9787 0.9544 1.3141 1.2164 1.1638 1.1045 1.1950 1.4001 1.2515 1.5033 1.4655 1.7667 1.3020 1.3474 1.3403 1.3743 1.3840 1.7333 5.0417 5.4619 5.5655 5.4518 5.6627 6.0192 6.2471 6.1951 6.3010 6.3532 7.3647 7.9484 8.3209 5.2341 1.1247 2.2740 4.5938 0.5092 0.6776 2.9187 32.4976 6.3030 32.4873 129.2882 44.6590 12.7159 74.8167 143.4473 3.2068 8.5446 6.9330 1.4108 12.9744 26.7147 54.2952 5.4571 9.7208 16.3847 1.3139 11.2473 17.8905 2.3692 0.2352 6.2242 1.7444 6.9952 33.7101 10.4307 12.4573 2.3440 4.7308 15.5423 16.7461 6.5321 7.4591 9.0473 61.5521 138.3018 95.5146 27.9819 41.2365 21.2440 8.3974 33.3306 24.8961 19.9981 13.7526 0.7572 4.4210 0.3433 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.11 0.03 0.18 -0.04 0.12 -0.09 0.05 -0.10 -0.03 0.01 -0.04 -0.01 0.06 -0.02 -0.03 0.04 -0.01 0.04 0.02 0.02 -0.06 -0.31 -0.03 -0.03 -0.08 -0.04 -0.02 0.08 0.01 0.03 0.07 -0.05 -0.02 0.01 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