Gaussian 09 GINC-KIMIK2024 CBGUSER 000232153 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.1133 0 1 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8980.inp" -scrdir="/scratch/" chk=000232153.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 8 5 6 7 9 10 7 11 12 13 14 15 16 17 1.4502 1.4502 1.725 1.7457 1.5125 1.5124 1.548 1.1028 1.1046 1.548 1.1046 1.1028 1.0959 1.0953 1.1008 1.1008 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 9 4 4 4 7 7 11 5 5 5 6 6 13 1 1 1 15 15 16 1 1 1 1 1 1 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 3 4 8 4 8 8 5 6 6 7 9 10 9 10 10 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 119.5628 107.4158 109.1351 107.4168 109.136 102.8685 119.1731 119.1742 90.893 90.4148 110.6737 115.3751 115.2574 115.533 108.7278 90.4152 115.3748 110.6737 115.5358 115.2574 108.7254 88.2527 114.967 114.9985 114.968 114.9986 107.9144 112.6328 112.6329 113.4516 106.1082 105.6905 105.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 8 8 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 6 5 6 5 6 15 16 17 15 16 17 15 16 17 7 9 10 7 9 10 7 11 12 7 11 12 6 13 14 6 13 14 6 13 14 5 13 14 5 13 14 5 13 14 119.6117 10.2144 -10.2048 -119.6021 -125.2973 125.3055 -126.0905 -6.1226 113.8926 6.2216 126.1895 -113.7954 120.0663 -119.9658 0.0493 -125.7392 116.9513 -7.0209 -1.1942 -118.5037 117.5241 125.7383 7.0167 -116.952 1.1942 -117.5274 118.5039 1.1672 118.0159 -115.7222 114.3577 -128.7935 -2.5316 -117.4135 -0.5648 125.6971 -1.1672 -118.015 115.7221 117.4141 0.5663 -125.6966 -114.358 128.7942 2.5313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 12129 LenC2= 2425 LenP2D= 8519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00965 0.01076 0.01521 0.02459 0.04194 0.04348 0.04646 0.04912 0.04938 0.06239 0.06560 0.06927 0.06956 0.07380 0.07623 0.07748 0.08135 0.08537 0.09639 0.10545 0.11040 0.12943 0.13435 0.16000 0.16037 0.17421 0.21051 0.23757 0.25118 0.26488 0.26532 0.29982 0.32501 0.33176 0.33307 0.33372 0.33453 0.33595 0.33628 0.33685 0.34368 0.34871 0.59727 0.95853 RFO step: Lambda=-4.29334882D-08. 1 2 3 0.00149409 0.00000147 0.00000000 0.00000122 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.09078 3.09082 3.69959 3.61192 2.90325 2.90354 2.95334 2.08234 2.09136 2.95305 2.09136 2.08232 2.07999 2.08006 2.07471 2.07481 2.07442 2.10336 1.88884 1.89998 1.89010 1.89959 1.74886 1.92865 1.92718 1.57286 1.57402 1.93555 1.96670 2.04903 2.00898 1.90830 1.57402 1.96708 1.93568 2.00886 2.04928 1.90782 1.53934 2.01311 1.98185 2.01308 1.98208 1.91284 1.84522 1.84566 1.83975 1.97285 1.97267 1.97253 2.01267 0.29983 -0.29484 -2.00768 -2.28269 2.28767 -2.21005 -0.11362 1.97978 0.11325 2.20969 -1.98010 2.09383 -2.09292 0.00048 -2.10578 2.09009 -0.05562 -0.15247 -2.23978 1.89769 2.10716 0.05704 -2.08842 0.15249 -1.89763 2.24009 0.14997 2.19753 -1.85715 2.13607 -2.09955 0.12895 -1.86243 0.18514 2.41364 -0.14995 -2.19755 1.85696 1.86284 -0.18475 -2.41343 -2.13626 2.09933 -0.12935 0.00002 0.00002 0.00001 -0.00005 0.00008 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00043 0.00007 0.00042 0.00041 -0.00014 0.00002 -0.00001 -0.00012 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00003 -0.00018 0.00017 0.00003 0.00015 0.00004 -0.00023 -0.00027 -0.00027 -0.00021 0.00021 -0.00037 -0.00019 -0.00023 0.00045 0.00008 0.00021 -0.00022 -0.00036 0.00043 -0.00020 0.00008 0.00017 -0.00012 0.00006 -0.00013 0.00009 -0.00004 -0.00007 -0.00007 -0.00008 0.00008 0.00005 0.00006 -0.00025 0.00022 -0.00026 0.00021 -0.00025 0.00022 -0.00017 -0.00015 -0.00016 -0.00035 -0.00033 -0.00033 -0.00027 -0.00025 -0.00025 0.00171 0.00195 0.00226 0.00130 0.00154 0.00185 -0.00171 -0.00224 -0.00192 -0.00130 -0.00183 -0.00151 -0.00125 -0.00134 -0.00145 -0.00161 -0.00170 -0.00180 -0.00124 -0.00133 -0.00144 0.00125 0.00133 0.00142 0.00121 0.00128 0.00137 0.00159 0.00166 0.00175 0.00003 0.00003 -0.00011 -0.00011 0.00008 0.00010 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00006 -0.00005 -0.00002 0.00002 -0.00010 0.00003 -0.00001 -0.00007 0.00011 0.00002 0.00008 -0.00009 -0.00009 -0.00004 0.00010 0.00004 -0.00015 0.00018 -0.00016 0.00014 -0.00004 0.00003 0.00003 -0.00001 -0.00007 0.00001 0.00002 -0.00002 0.00006 -0.00011 -0.00003 -0.00007 0.00000 -0.00032 -0.00037 -0.00034 -0.00025 -0.00030 -0.00028 -0.00027 -0.00032 -0.00030 0.00026 0.00028 0.00020 0.00019 0.00021 0.00013 -0.00027 -0.00020 -0.00032 -0.00018 -0.00011 -0.00024 -0.00018 -0.00036 -0.00038 -0.00029 -0.00047 -0.00049 -0.00020 -0.00039 -0.00041 0.00018 0.00036 0.00042 0.00026 0.00044 0.00050 0.00028 0.00045 0.00052 0.00000 -0.00001 0.00033 -0.00004 0.00051 0.00052 -0.00013 0.00000 -0.00002 -0.00015 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00010 0.00015 0.00000 0.00015 0.00002 -0.00026 -0.00033 -0.00031 -0.00023 0.00023 -0.00047 -0.00017 -0.00024 0.00038 0.00019 0.00023 -0.00015 -0.00044 0.00034 -0.00024 0.00018 0.00021 -0.00027 0.00025 -0.00029 0.00023 -0.00007 -0.00004 -0.00004 -0.00009 0.00000 0.00006 0.00007 -0.00026 0.00028 -0.00036 0.00018 -0.00032 0.00022 -0.00049 -0.00052 -0.00050 -0.00060 -0.00063 -0.00061 -0.00054 -0.00057 -0.00055 0.00197 0.00224 0.00246 0.00149 0.00175 0.00198 -0.00198 -0.00244 -0.00224 -0.00149 -0.00194 -0.00174 -0.00143 -0.00171 -0.00183 -0.00189 -0.00217 -0.00229 -0.00145 -0.00172 -0.00185 0.00143 0.00168 0.00184 0.00146 0.00172 0.00187 0.00186 0.00212 0.00227 3.09077 3.09082 3.69992 3.61188 2.90376 2.90406 2.95320 2.08234 2.09134 2.95290 2.09135 2.08232 2.08003 2.08009 2.07472 2.07482 2.07442 2.10326 1.88899 1.89998 1.89025 1.89961 1.74861 1.92832 1.92686 1.57263 1.57425 1.93508 1.96653 2.04879 2.00936 1.90849 1.57425 1.96693 1.93523 2.00921 2.04904 1.90800 1.53955 2.01284 1.98210 2.01278 1.98231 1.91277 1.84518 1.84562 1.83966 1.97285 1.97273 1.97260 2.01240 0.30011 -0.29520 -2.00750 -2.28301 2.28788 -2.21054 -0.11414 1.97928 0.11266 2.20906 -1.98071 2.09329 -2.09349 -0.00007 -2.10381 2.09233 -0.05316 -0.15098 -2.23803 1.89967 2.10518 0.05461 -2.09066 0.15100 -1.89957 2.23835 0.14854 2.19583 -1.85898 2.13418 -2.10172 0.12666 -1.86388 0.18341 2.41179 -0.14853 -2.19587 1.85879 1.86431 -0.18304 -2.41156 -2.13440 2.10145 -0.12708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.005655 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.035548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 8 5 6 7 9 10 7 11 12 13 14 15 16 17 1.6356 1.6356 1.9577 1.9113 1.5363 1.5365 1.5628 1.1019 1.1067 1.5627 1.1067 1.1019 1.1007 1.1007 1.0979 1.0979 1.0977 -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|-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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 9 4 4 4 7 7 11 5 5 5 6 6 13 1 1 1 15 15 16 1 1 1 1 1 1 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 3 4 8 4 8 8 5 6 6 7 9 10 9 10 10 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 120.5138 108.2225 108.8606 108.2948 108.8386 100.2026 110.5035 110.419 90.118 90.1845 110.899 112.6836 117.4009 115.106 109.3374 90.1846 112.7053 110.9062 115.0993 117.4148 109.3102 88.1978 115.3429 113.5517 115.3408 113.5646 109.5979 105.7233 105.7483 105.4099 113.036 113.0255 113.0174 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 8 8 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 10 10 10 4 4 4 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 6 5 6 5 6 15 16 17 15 16 17 15 16 17 7 9 10 7 9 10 7 11 12 7 11 12 6 13 14 6 13 14 6 13 14 5 13 14 5 13 14 5 13 115.3172 17.1791 -16.8933 -115.0315 -130.7883 131.0736 -126.6267 -6.5099 113.4331 6.489 126.6058 -113.4513 119.9675 -119.9156 0.0273 -120.6522 119.7535 -3.1868 -8.7359 -128.3302 108.7295 120.7313 3.2684 -119.6576 8.7368 -108.7261 128.3479 8.5926 125.9094 -106.4069 122.388 -120.2952 7.3884 -106.7093 10.6075 138.2911 -8.5918 -125.9105 106.3957 106.7331 -10.5856 -138.2794 -122.3987 120.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.450211 0.000000 1.450172 2.506254 0.000000 1.725044 2.564452 2.564437 0.000000 2.794075 3.722011 2.907002 1.512454 0.000000 2.794083 2.907033 3.721928 1.512445 2.155530 0.000000 3.602708 4.012954 4.012869 2.172013 1.547974 1.547971 0.000000 1.745748 2.609697 2.609681 2.713819 3.920014 3.920083 4.878543 0.000000 3.502050 4.603930 3.559693 2.163671 1.102821 2.923674 2.251502 4.237250 0.000000 2.875943 3.833927 2.446075 2.222531 1.104625 2.952241 2.256211 4.176012 1.794067 0.000000 2.875949 2.446109 3.833816 2.222520 2.952267 1.104627 2.256244 4.176094 3.878971 3.477383 0.000000 3.502068 3.559675 4.603882 2.163669 2.923684 1.102831 2.251507 4.237356 3.401332 3.878962 1.794049 0.000000 4.060549 4.266441 4.266310 2.961820 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74091 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-19.0488 5.4006 22.9602 -19.7535 -3.5948 -825.2148 -327.5248 -257.2610 -38.2406 31.0509 -51.8514 35.3299 34.2528 37.2322 -194.8954 -183.2588 -105.7130 11.6354 17.6714 -21.8707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.635568 0.000000 1.635593 2.840213 0.000000 1.957740 2.917262 2.918597 0.000000 2.880987 3.929401 3.043296 1.536334 0.000000 2.879662 3.040400 3.926912 1.536487 2.175049 0.000000 3.699598 4.177514 4.176783 2.195051 1.562838 1.562687 0.000000 1.911346 2.889547 2.889174 2.968433 4.144879 4.146524 5.121414 0.000000 3.624201 4.864858 3.655154 2.186863 1.101926 3.019487 2.289498 4.511245 0.000000 2.771745 3.852918 2.370458 2.212802 1.106700 2.877022 2.266044 4.247232 1.801848 0.000000 2.770073 2.368470 3.847501 2.213204 2.877175 1.106698 2.265827 4.249981 3.876745 3.242645 0.000000 3.622314 3.648844 4.862962 2.187081 3.019643 1.101915 2.289515 4.513649 3.633730 3.876702 1.801534 0.000000 4.160058 4.415550 4.412799 3.049540 2.264192 2.264032 1.100683 5.809998 3.063591 2.510340 2.510010 3.063512 0.000000 4.628257 5.146894 5.147445 2.878309 2.242496 2.242520 1.100721 5.841259 2.513232 3.105498 3.105395 2.513561 1.798843 0.000000 2.448660 3.599788 2.784494 3.659901 4.556199 4.975462 5.743416 1.097890 4.804544 4.464187 5.088237 5.455142 6.378565 6.485872 0.000000 2.449054 2.785534 3.599664 3.659752 4.974836 4.558322 5.744453 1.097943 5.453017 5.087639 4.468536 4.806286 6.380532 6.486270 1.831455 0.000000 2.444037 3.504390 3.504197 2.693670 3.930650 3.933911 4.880059 1.097734 4.108017 4.291039 4.295805 4.113166 5.727276 5.422397 1.831170 1.831128 0.000000 2.8048117 1.2163558 1.1271066 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 12129 LenC2= 2403 LenP2D= 8340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -759.837900159185 -759.809263495928 0.028636663257 -760.143847188402 -0.334583692474 -760.162938532664 -0.019091344263 -760.273358383474 -0.110419850810 -760.276424299595 -0.003065916122 -760.276948700535 -0.000524400940 -760.276964618762 -0.000015918227 -760.276965780498 -0.000001161736 -760.276889259461 0.000076521037 -760.276889303797 -0.000000044335 -760.276889418105 -0.000000114308 -760.276889549004 -0.000000130899 -760.276889555832 -0.000000006828 -760.276889556094 -0.000000000261 -760.276889556127 -0.000000000033 -760.276889556132 -0.000000000005 -760.276889556 17 7.590516859189e+02 -2.832004772051e+03 7.929793635686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17078807. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.03244469e-01 -4.08716918e-01 -1.36536178e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026456393 -0.036738215 -0.107253234 -0.051843235 0.177119736 0.026963095 0.014493310 -0.117282793 0.144427575 0.041376227 0.000470089 -0.022034060 0.004119321 -0.014429428 0.002649208 -0.002037976 0.012732724 -0.008155608 0.006948353 0.001361100 -0.000574680 -0.050028598 -0.033648586 -0.056147646 0.000782215 -0.000637921 0.000591453 -0.003470257 0.001258985 -0.000348181 -0.002682357 -0.002331410 0.001066332 0.000391286 0.001118107 -0.000083735 -0.001276351 0.001245978 0.003819028 0.001935569 -0.000942691 -0.003437914 0.004275694 0.000862115 0.008037001 0.003065640 0.006340713 0.005915801 0.007494767 0.003501495 0.004565564 0.177119736 0.042699698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.352579777715 -760.352608759897 -0.000028982181 -760.352602948681 0.000005811215 -760.352609012192 -0.000006063511 -760.352609270758 -0.000000258566 -760.352609275340 -0.000000004582 -760.352609275347 -0.000000000007 -760.352609275493 -0.000000000146 -760.352609275515 -0.000000000023 -760.352609275526 -0.000000000011 -760.352609276 10 7.576462302323e+02 -2.770640210159e+03 7.636396410853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076739. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -88.287204 -18.767039 -18.767037 -14.041071 -9.951733 -9.938235 -9.938175 -9.915860 -7.879315 -5.899392 -5.897516 -5.895992 -0.968414 -0.877439 -0.862587 -0.721232 -0.664315 -0.629308 -0.585664 -0.505015 -0.479932 -0.448684 -0.429709 -0.423401 -0.410442 -0.391962 -0.371906 -0.367058 -0.364885 -0.317119 -0.305254 -0.258846 -0.245774 -0.240367 -0.237904 -0.217442 -0.098202 -0.045544 -0.016020 -0.004161 0.031180 0.071678 0.093727 0.099213 0.127845 0.130987 0.143441 0.146649 0.153632 0.171537 0.209699 0.219337 0.219480 0.232773 0.236961 0.244309 0.262736 0.265168 0.274776 0.290911 0.352901 0.360678 0.369872 0.421588 0.431370 0.472856 0.518777 0.523784 0.585063 0.607656 0.627964 0.658238 0.676101 0.726555 0.742898 0.786950 0.798773 0.839073 0.880829 0.900607 0.953932 0.957724 0.985712 1.020840 1.034661 1.059328 1.109798 1.111307 1.137337 1.165015 1.207720 1.380632 1.408006 1.589584 5.071219 5.072295 5.143966 7.265541 22.468829 22.506348 22.542343 22.623465 31.470091 41.406157 41.432543 191.487253 121.098099 29.119375 29.119610 22.048513 15.953900 15.958007 15.958010 15.957839 18.405487 17.467882 17.473585 17.476053 2.564568 2.853054 1.725568 1.903337 1.643303 1.449299 2.426472 1.535115 1.411507 1.183423 1.477151 1.850663 1.146129 1.698067 1.347850 1.571880 1.581619 1.312652 1.408603 2.056544 2.123408 2.310946 2.350604 1.854991 3.053949 2.880115 2.568976 2.378047 1.450519 1.755662 1.029861 1.234426 1.162921 1.247656 1.489368 1.270561 1.466174 1.381798 1.595082 1.384645 1.368813 1.223714 1.231472 1.294038 0.978349 1.317637 1.739662 1.808455 1.093945 1.755114 1.621336 2.110483 3.367486 2.501753 2.199059 2.804284 2.635972 2.454622 2.390039 2.369616 2.652015 2.734564 2.412464 2.533846 2.739510 2.771136 2.888907 2.867903 2.950894 3.058268 2.897192 2.883766 2.557709 2.582313 2.596857 2.714771 2.591494 3.471037 2.772918 4.740079 3.842339 4.609781 13.866534 13.883161 13.804202 29.679286 57.414653 57.395991 57.398074 57.372390 80.071559 105.857527 105.854705 495.228806 7.576462302323D+02 PT660.500S 2017-12-20T13:58:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H 1.231290 -0.575966 -0.575949 -0.427863 -0.371202 -0.371267 -0.456688 -0.823003 0.235941 0.272719 0.272723 0.235970 0.241425 0.238000 0.288647 0.288630 0.296592 0.00000 -9.93823 -9.93818 -9.91586 -7.87932 -5.89939 -5.89752 -5.89599 -0.96841 -0.87744 -0.86259 -0.72123 -0.66431 -0.62931 -0.58566 -0.50501 -0.47993 -0.44868 -0.42971 -0.42340 -0.41044 -0.39196 -0.37191 -0.36706 -0.36489 -0.31712 -0.30525 -0.25885 -0.24577 -0.24037 -0.23790 -0.21744 -0.09820 -0.04554 -0.01602 -0.00416 0.03118 0.07168 0.09373 0.09921 0.12784 0.13099 0.14344 0.14665 0.15363 0.17154 0.20970 0.21934 0.21948 0.23277 0.23696 0.24431 0.26274 0.26517 0.27478 0.29091 0.35290 0.36068 0.36987 0.42159 0.43137 0.47286 0.51878 0.52378 0.58506 0.60766 0.62796 0.65824 0.67610 0.72655 0.74290 0.78695 0.79877 0.83907 0.88083 0.90061 0.95393 0.95772 0.98571 1.02084 1.03466 1.05933 1.10980 1.11131 1.13734 1.16502 1.20772 1.38063 1.40801 1.58958 5.07122 5.07229 5.14397 7.26554 22.46883 22.50635 22.54234 22.62347 31.47009 41.40616 41.43254 191.48725 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 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 -88.28720 -18.76704 -18.76704 -14.04107 -9.95173 -9.93823 -9.93818 -9.91586 -7.87932 -5.89939 -5.89752 -5.89599 -0.96841 -0.87744 -0.86259 -0.72123 -0.66431 -0.62931 -0.58566 -0.50501 -0.47993 -0.44868 -0.42971 -0.42340 -0.41044 -0.39196 -0.37191 -0.36706 -0.36489 -0.31712 -0.30525 -0.25885 -0.24577 -0.24037 -0.23790 -0.21744 -0.09820 -0.04554 -0.01602 -0.00416 0.03118 0.07168 0.09373 0.09921 0.12784 0.13099 0.14344 0.14665 0.15363 0.17154 0.20970 0.21934 0.21948 0.23277 0.23696 0.24431 0.26274 0.26517 0.27478 0.29091 0.35290 0.36068 0.36987 0.42159 0.43137 0.47286 0.51878 0.52378 0.58506 0.60766 0.62796 0.65824 0.67610 0.72655 0.74290 0.78695 0.79877 0.83907 0.88083 0.90061 0.95393 0.95772 0.98571 1.02084 1.03466 1.05933 1.10980 1.11131 1.13734 1.16502 1.20772 1.38063 1.40801 1.58958 5.07122 5.07229 5.14397 7.26554 22.46883 22.50635 22.54234 22.62347 31.47009 41.40616 41.43254 191.48725 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00015 -0.00025 0.02286 0.00000 -0.00113 0.01239 -0.00439 -0.00001 0.02045 0.00517 -0.00512 0.00265 0.00002 0.00402 0.00288 0.00000 0.00001 0.00002 -0.00163 -0.00234 0.00001 -0.00100 0.00111 0.00000 0.00000 0.00287 0.01892 -0.00803 -0.00098 0.00000 -0.00247 0.00001 0.00234 0.00146 0.00041 -0.00332 -0.00001 -0.00027 0.00000 0.00000 0.00000 -0.00144 0.00167 0.00264 -0.00022 -0.00308 0.00004 -0.00283 0.00238 -0.00001 0.00002 -0.00258 0.00844 -0.00002 0.00403 -0.01391 0.00136 0.00001 0.00761 -0.00356 0.00000 -0.00727 0.00000 0.00001 0.00043 0.00006 -0.00741 -0.00467 0.00961 0.00493 -0.00267 0.00004 -0.00329 -0.01196 0.00004 0.00242 -0.00744 -0.00021 -0.00005 -0.00274 0.00042 0.00000 -0.00689 0.00314 0.00597 0.00007 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0.00020 -0.00007 -0.00070 0.00000 0.00048 -0.00204 0.00205 0.00000 0.00338 -0.00687 -0.00916 0.00002 -0.01905 -0.02186 0.05818 -0.03444 0.00010 0.02750 0.13152 0.00003 -0.00022 -0.00115 0.06294 0.02054 -0.00009 0.02056 -0.11502 0.00019 0.00022 -0.01622 0.02201 -0.26457 0.18390 -0.00094 0.22869 0.00056 -0.33579 -1.15576 -0.90689 0.45451 -0.00503 1.64832 -0.00423 -0.00050 -0.00047 -0.09706 0.11156 0.42793 0.01464 0.10491 -0.00007 -0.01928 0.07861 -0.00003 0.00007 -0.05087 0.17824 -0.00056 0.09727 -0.41826 -0.20814 0.00032 0.45059 0.00181 0.00001 -0.30472 -0.00033 -0.00051 0.11991 0.00367 -0.45670 -0.43847 -1.36870 -0.29214 0.44511 -0.00599 -0.17381 0.33941 -0.01046 2.17117 0.72996 0.01301 -0.00176 0.48482 0.18771 -0.00030 0.10318 0.07365 -0.11715 -0.00124 0.18466 0.08453 0.00738 -0.18143 0.00007 0.01622 -0.01207 0.00002 0.00360 0.01581 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74109 1.22731 0.97809 1.00542 1.16119 0.55236 1.79819 1.79590 1.79613 0.21011 0.20849 0.20945 0.70218 0.69368 0.68606 0.54002 0.28422 0.41290 1.13288 0.85892 0.97914 1.01947 1.18530 0.84661 1.22332 0.50049 0.30105 0.50573 1.13288 0.85892 0.97913 1.01949 1.20931 1.05447 0.99142 0.50869 0.42294 0.37571 1.16016 0.82998 0.88729 0.91306 0.82754 0.93568 1.01711 0.20272 0.17197 0.34103 1.17438 0.81425 0.74115 0.62947 0.77307 0.90945 0.92536 0.07633 0.13460 0.23423 1.17438 0.81425 0.74116 0.62938 0.82561 0.82440 0.95786 0.09049 0.08322 0.27133 1.17429 0.81433 0.73055 0.62087 0.89152 0.83905 0.92781 0.13335 0.09332 0.21263 1.17432 0.81424 0.73837 0.79581 0.87930 0.93757 0.87082 0.16766 0.19446 0.16459 0.51460 0.23891 0.50313 0.21560 0.50312 0.21558 0.51461 0.23891 0.51380 0.24641 0.51393 0.25039 0.50084 0.21389 0.50081 0.21388 0.50029 0.20687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H 0.997233 -0.552912 -0.552953 -0.286554 -0.412290 -0.412090 -0.437732 -0.737133 0.246484 0.281272 0.281302 0.246482 0.239793 0.235685 0.285276 0.285301 0.292836 0.00000 5.93031400e-01 -4.14854517e-01 -1.36335287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5073 -1.0545 -3.4653 3.9233 -47.4579 -58.5746 -61.8652 5.0414 6.3178 2.3726 8.5080 -2.6087 -5.8993 5.0414 6.3178 2.3726 -4.8519 45.9622 -41.6135 4.4683 3.8761 -19.1397 5.8185 24.7733 -20.0133 -3.4946 -887.5586 -361.8206 -291.1092 -41.6894 31.9293 -54.8822 35.6004 38.4322 38.0016 -210.2158 -201.1401 -117.7137 10.6087 17.7417 -21.7829 0 -760.3526093 4.192E-9 3.706E-5 6.3255258,-1.9395092,-4.3860166,3.7481851,4.6971642,1.7639522 C01 [X(C4H9N1O2S1)] 0.5930314 -0.4148545 -1.3633529 @ -0.000028340 -0.000022116 -0.000037583 -0.000007487 0.000023090 -0.000004483 -0.000007455 0.000003445 0.000022929 -0.000110873 -0.000053426 -0.000053597 0.000103703 -0.000041304 0.000085519 0.000069100 0.000114917 0.000009485 -0.000035362 -0.000028549 -0.000056681 0.000037437 0.000013559 0.000020941 -0.000006924 0.000012129 -0.000007852 -0.000015089 0.000018005 -0.000000581 -0.000005936 -0.000013750 -0.000005888 0.000004994 -0.000030626 -0.000011545 -0.000007784 0.000008706 0.000008304 0.000014991 0.000001703 0.000002015 -0.000001786 -0.000001313 0.000013283 -0.000006805 -0.000002820 0.000008588 0.000003619 -0.000001649 0.000007148 126.1133 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232153 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.1133 0 1 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9583.inp" -scrdir="/scratch/" chk=000232153-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 000232153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000190 0.000063 0.006608 0.002585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.805427e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.0017001488 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.635568 0.000000 1.635594 2.840214 0.000000 1.957740 2.917262 2.918597 0.000000 2.880987 3.929401 3.043296 1.536334 0.000000 2.879662 3.040400 3.926912 1.536487 2.175049 0.000000 3.699598 4.177514 4.176783 2.195052 1.562838 1.562687 0.000000 1.911347 2.889547 2.889174 2.968433 4.144879 4.146524 5.121414 0.000000 3.624201 4.864858 3.655154 2.186863 1.101926 3.019487 2.289498 4.511245 0.000000 2.771745 3.852918 2.370458 2.212802 1.106700 2.877023 2.266044 4.247233 1.801848 0.000000 2.770073 2.368470 3.847501 2.213205 2.877175 1.106698 2.265828 4.249981 3.876745 3.242646 0.000000 3.622313 3.648844 4.862962 2.187081 3.019643 1.101915 2.289516 4.513649 3.633729 3.876702 1.801535 0.000000 4.160058 4.415550 4.412799 3.049540 2.264193 2.264032 1.100683 5.809998 3.063591 2.510341 2.510010 3.063512 0.000000 4.628257 5.146894 5.147445 2.878309 2.242496 2.242520 1.100721 5.841259 2.513232 3.105498 3.105395 2.513561 1.798843 0.000000 2.448661 3.599788 2.784494 3.659901 4.556199 4.975462 5.743416 1.097891 4.804544 4.464187 5.088237 5.455142 6.378565 6.485872 0.000000 2.449055 2.785534 3.599664 3.659753 4.974836 4.558323 5.744454 1.097943 5.453018 5.087640 4.468536 4.806287 6.380533 6.486271 1.831455 0.000000 2.444038 3.504390 3.504197 2.693670 3.930650 3.933912 4.880060 1.097734 4.108018 4.291040 4.295805 4.113166 5.727277 5.422398 1.831170 1.831129 0.000000 C4H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,7,5,6,4,2,3,1/E:(3,4)(6,7)/CRV:6.1,7.1/rA:17SO1O1NCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.8048113 1.2163557 1.1271064 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= 12129 LenC2= 2403 LenP2D= 8340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -759.869606546934 -759.977141635919 -0.107535088985 -759.310696467112 0.666445168807 -759.919911467265 -0.609215000152 -760.291469669354 -0.371558202089 -760.336293019997 -0.044823350643 -760.351623582741 -0.015330562744 -760.352242610765 -0.000619028024 -760.352425235206 -0.000182624441 -760.352576903219 -0.000151668013 -760.352591750699 -0.000014847480 -760.352592250153 -0.000000499454 -760.352650794135 -0.000058543982 -760.352650830389 -0.000000036254 -760.352650762433 0.000000067956 -760.352650984843 -0.000000222411 -760.352650986867 -0.000000002023 -760.352650987097 -0.000000000231 -760.352650987138 -0.000000000041 -760.352650987143 -0.000000000005 -760.352650987146 -0.000000000003 -760.352650987 21 7.576460662833e+02 -2.770639871106e+03 7.636394536872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17076915. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17069285. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 1.82D+02 7.59D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 2.31D+02 4.73D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 5.70D-01 1.52D-01. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 8.39D-05 1.79D-03. 33 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 1.77D-08 3.54D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 1.68D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 1.85D-09 XBig12= 3.98D-16 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.298 -0.009 78.452 0.438 0.016 67.785 169.747 0.050 196.854 -24.289 0.180 147.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.200S 2017-12-20T14:00:10.000+01:00 -88.28720 -18.76704 -18.76704 -14.04109 -9.95173 -9.93824 -9.93818 -9.91586 -7.87931 -5.89939 -5.89751 -5.89599 -0.96842 -0.87744 -0.86259 -0.72123 -0.66432 -0.62931 -0.58567 -0.50501 -0.47994 -0.44869 -0.42971 -0.42340 -0.41044 -0.39197 -0.37191 -0.36706 -0.36489 -0.31712 -0.30525 -0.25885 -0.24578 -0.24037 -0.23791 -0.21745 -0.09821 -0.04554 -0.01602 -0.00417 0.03112 0.07167 0.09371 0.09922 0.12785 0.13098 0.14340 0.14666 0.15364 0.17152 0.20970 0.21931 0.21947 0.23278 0.23696 0.24430 0.26271 0.26515 0.27477 0.29091 0.35294 0.36061 0.36984 0.42148 0.43135 0.47289 0.51877 0.52381 0.58509 0.60765 0.62797 0.65825 0.67610 0.72654 0.74288 0.78693 0.79875 0.83910 0.88084 0.90060 0.95394 0.95773 0.98570 1.02083 1.03468 1.05933 1.10980 1.11131 1.13734 1.16500 1.20772 1.38063 1.40801 1.58959 5.07122 5.07230 5.14400 7.26554 22.46883 22.50635 22.54234 22.62346 31.47007 41.40615 41.43254 191.48725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H 0.997303 -0.552912 -0.552938 -0.286488 -0.412376 -0.412187 -0.437819 -0.737075 0.246473 0.281310 0.281341 0.246495 0.239812 0.235705 0.285252 0.285277 0.292826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O N C C C C 0.997303 -0.552912 -0.552938 -0.286488 0.115407 0.115650 0.037698 0.126281 0.00000 -6.15849627e-01 -6.87946824e-03 1.41514766e+00 1.00297760e+02 -9.39011261e-03 7.84523621e+01 4.38449214e-01 1.63265283e-02 6.77846558e+01 -155.5807 -0.0032 -0.0029 -0.0020 7.9105 15.4775 22.4312 65.3953 71.2548 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 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 -155.5750 64.7341 71.2497 174.8022 182.3931 239.2976 248.3195 305.3692 357.5019 395.9820 400.5453 589.2503 763.5772 787.2828 800.8856 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