Gaussian 09 GINC-KIMIK2025 CBGUSER 000090460 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.128 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11536.inp" -scrdir="/scratch/" chk=000090460.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 000090460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 9 21 9 5 6 7 10 11 12 13 14 15 16 17 18 9 19 20 1.835 1.8047 1.3572 0.9809 1.2244 1.5314 1.5314 1.5314 1.0938 1.0963 1.0975 1.0964 1.0964 1.0964 1.0938 1.0975 1.0962 1.5015 1.0916 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 1 1 1 9 9 19 2 2 3 1 2 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 9 9 9 8 21 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 3 8 8 97.742 111.906 108.6961 108.3729 108.6999 110.3051 110.4012 110.308 113.5231 112.1602 109.879 108.7403 105.4392 106.6674 111.6945 111.699 110.8503 108.0853 107.1418 107.1412 113.5259 109.8657 112.1835 105.3953 108.7786 106.6552 109.4091 110.3987 112.6984 106.915 106.2873 110.8781 123.2881 112.7191 123.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 21 21 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 19 19 20 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 4 4 4 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 6 7 9 19 20 3 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 60.0005 179.8962 -60.2023 -179.9988 62.6047 -61.9847 -0.2718 -179.553 -72.6958 51.0583 169.5205 168.6173 -67.6285 50.8337 46.4466 170.2008 -71.337 60.6172 -60.5734 -179.9792 179.5012 58.3106 -61.0952 -58.2732 -179.4638 61.1304 73.0818 -169.1974 -50.7445 -46.0583 71.6625 -169.8846 -168.2273 -50.5065 67.9464 -150.8452 29.8795 -31.2801 149.4445 87.2047 -92.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 3403 NPrTT= 16514 LenC2= 3240 LenP2D= 11008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.66D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00097 0.00214 0.00355 0.00376 0.01018 0.02382 0.04350 0.04675 0.05416 0.05460 0.05507 0.05642 0.05663 0.05667 0.06100 0.06377 0.07088 0.07520 0.10887 0.13921 0.15516 0.15876 0.15928 0.16000 0.16001 0.16004 0.16063 0.16114 0.16188 0.16248 0.17141 0.17239 0.19923 0.22605 0.24388 0.24995 0.26304 0.29238 0.29331 0.29684 0.32933 0.33969 0.33999 0.34026 0.34076 0.34099 0.34128 0.34201 0.34415 0.34481 0.34758 0.35612 0.38876 0.47523 0.51719 0.92594 RFO step: Lambda=-5.30547021D-09. 1 2 3 0.00726836 0.00005752 0.00000000 0.00002467 0.00000014 0.00000014 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 3.66960 3.55510 2.65963 1.88183 2.35458 2.91542 2.92092 2.91497 2.08839 2.08606 2.09368 2.08774 2.08735 2.09099 2.08881 2.09397 2.08554 2.86380 2.08453 2.08645 1.75876 1.90302 1.92532 1.79522 1.92287 1.93249 1.94960 1.93266 1.95539 1.93709 1.91437 1.89289 1.87171 1.89011 1.94155 1.94125 1.91175 1.89095 1.88749 1.88929 1.95583 1.91605 1.93664 1.87129 1.89064 1.89110 1.92804 1.93440 1.92865 1.89499 1.89010 1.88639 2.13442 1.90920 2.23953 1.04037 3.10218 -1.12011 3.06861 0.96748 -1.12329 0.00769 -3.12613 -1.17083 0.94803 3.03589 3.13684 -1.02749 1.06037 0.97409 3.09295 -1.10238 1.04204 -1.06767 3.12775 3.09880 0.98909 -1.09867 -1.01196 -3.12166 1.07376 1.14163 -3.06421 -0.97431 -1.00468 1.07266 -3.12063 3.11585 -1.08999 0.99991 -3.04282 0.10713 -0.91825 2.23171 1.12601 -2.00722 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00013 -0.00012 0.00012 0.00004 -0.00001 -0.00011 0.00023 -0.00005 -0.00004 -0.00002 0.00006 -0.00004 0.00004 -0.00008 -0.00003 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00009 -0.00008 -0.00007 -0.00006 0.00005 -0.00004 0.00016 -0.00005 -0.00003 -0.00009 0.00038 -0.00045 0.00028 -0.00009 0.00002 -0.00011 0.00009 0.00463 0.00450 0.00452 0.00856 0.00921 0.00914 -0.00085 -0.00169 0.00098 0.00089 0.00095 0.00115 0.00106 0.00112 0.00124 0.00115 0.00121 0.00128 0.00129 0.00138 0.00118 0.00119 0.00128 0.00108 0.00109 0.00118 0.00260 0.00246 0.00240 0.00248 0.00234 0.00228 0.00259 0.00245 0.00239 -0.01155 -0.01246 -0.01198 -0.01288 -0.01218 -0.01308 0.00009 -0.00008 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00006 0.00007 0.00002 -0.00001 -0.00006 -0.00008 0.00002 -0.00005 0.00004 0.00084 0.00082 0.00086 0.00155 0.00148 0.00152 0.00010 0.00006 -0.00014 -0.00014 -0.00011 -0.00010 -0.00009 -0.00006 -0.00014 -0.00014 -0.00011 0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00023 0.00019 0.00019 0.00027 0.00024 0.00024 0.00025 0.00021 0.00021 0.00020 0.00016 0.00032 0.00027 0.00018 0.00014 0.00001 -0.00014 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00013 -0.00009 0.00013 0.00001 -0.00006 -0.00013 0.00026 -0.00005 -0.00005 0.00001 0.00005 -0.00003 0.00006 -0.00008 -0.00006 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00010 -0.00010 -0.00009 -0.00006 0.00008 -0.00006 0.00019 -0.00005 0.00003 -0.00002 0.00040 -0.00047 0.00022 -0.00017 0.00004 -0.00016 0.00013 0.00546 0.00532 0.00538 0.01011 0.01069 0.01066 -0.00075 -0.00163 0.00084 0.00075 0.00085 0.00105 0.00097 0.00106 0.00110 0.00102 0.00111 0.00132 0.00133 0.00143 0.00116 0.00117 0.00127 0.00108 0.00108 0.00119 0.00282 0.00265 0.00259 0.00275 0.00258 0.00252 0.00283 0.00266 0.00260 -0.01135 -0.01230 -0.01166 -0.01261 -0.01199 -0.01294 3.66961 3.55496 2.65961 1.88180 2.35457 2.91541 2.92093 2.91493 2.08841 2.08602 2.09369 2.08771 2.08737 2.09098 2.08878 2.09396 2.08556 2.86381 2.08466 2.08635 1.75889 1.90302 1.92526 1.79510 1.92313 1.93245 1.94956 1.93267 1.95545 1.93706 1.91442 1.89281 1.87164 1.89017 1.94152 1.94127 1.91175 1.89095 1.88759 1.88919 1.95574 1.91599 1.93672 1.87123 1.89082 1.89105 1.92807 1.93437 1.92905 1.89452 1.89032 1.88622 2.13446 1.90904 2.23966 1.04583 3.10750 -1.11472 3.07872 0.97817 -1.11263 0.00695 -3.12776 -1.16999 0.94878 3.03673 3.13789 -1.02653 1.06142 0.97519 3.09397 -1.10127 1.04336 -1.06634 3.12918 3.09997 0.99026 -1.09740 -1.01088 -3.12058 1.07495 1.14446 -3.06156 -0.97172 -1.00194 1.07523 -3.11811 3.11868 -1.08733 1.00250 -3.05417 0.09484 -0.92991 2.21910 1.11402 -2.02016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.038913 0.007265 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -9.608172e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 9 21 9 5 6 7 10 11 12 13 14 15 16 17 18 9 19 20 1.9419 1.8813 1.4074 0.9958 1.246 1.5428 1.5457 1.5425 1.1051 1.1039 1.1079 1.1048 1.1046 1.1065 1.1053 1.1081 1.1036 1.5155 1.1031 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 1 1 1 9 9 19 2 2 3 1 2 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 9 9 9 8 21 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 3 8 8 100.7694 109.0348 110.3125 102.8586 110.1721 110.7237 111.7041 110.7331 112.0358 110.9874 109.6853 108.4546 107.2408 108.2952 111.2428 111.2255 109.5351 108.3432 108.1452 108.2483 112.0606 109.7818 110.9615 107.2171 108.3254 108.3522 110.4687 110.8327 110.5038 108.5748 108.2945 108.0824 122.2934 109.3891 128.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 21 21 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 19 19 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 4 4 4 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 6 7 9 19 20 3 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 59.6085 177.7421 -64.1774 175.8186 55.4324 -64.3598 0.4408 -179.1142 -67.0835 54.318 173.9434 179.7276 -58.8709 60.7545 55.8114 177.2129 -63.1616 59.7043 -61.1731 179.2069 177.5482 56.6708 -62.9491 -57.9808 -178.8582 61.5218 65.4107 -175.5664 -55.824 -57.5642 61.4588 -178.7988 178.525 -62.452 57.2904 -174.341 6.1384 -52.612 127.8674 64.5156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.883198 0.000000 2.948142 2.272757 0.000000 1.834998 5.080165 4.632623 0.000000 2.741185 5.358661 4.986763 1.531432 0.000000 2.735677 6.431580 5.659107 1.531405 2.513597 0.000000 2.741205 5.067272 5.236872 1.531375 2.515039 2.513595 0.000000 1.804676 2.381347 2.410266 2.741587 3.050879 4.131042 3.053524 0.000000 2.704155 1.357222 1.224421 4.119306 4.445610 5.368439 4.447773 1.501538 0.000000 3.086132 4.798113 4.818668 2.208814 1.093819 3.484245 2.709494 2.715215 4.092713 0.000000 2.872383 5.584965 4.829072 2.194035 1.096321 2.848883 3.479595 3.345838 4.527302 1.780141 0.000000 3.718716 6.362513 6.083428 2.166302 1.097515 2.681409 2.850146 4.084026 5.514001 1.743604 1.759735 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-0.02562 0.01000 -0.00029 0.00003 0.00044 -0.00007 -0.00103 0.00024 0.00170 0.00021 -0.00003 0.00012 0.00038 0.00063 0.00011 0.00002 0.00620 0.00890 -0.00980 -0.02773 0.05169 -0.00203 0.00445 0.08759 0.02498 -0.03584 -0.00264 0.00704 -0.05328 0.00245 -0.00243 0.02406 0.02853 -0.01027 0.07769 0.00881 -0.06637 0.00231 0.02742 0.00287 -0.00040 0.02218 0.02537 0.03411 -0.58961 1.05585 -0.75593 -0.04438 0.02659 -0.04337 -0.17295 0.16840 -0.07059 0.28429 0.12198 -0.56511 0.25262 -0.36562 -0.26426 -0.17384 -0.18652 -0.45188 -0.03568 0.18705 0.14647 0.18664 0.27376 -0.25478 -0.09477 -0.17933 -0.31802 0.22571 -0.73076 -0.15964 0.25284 0.08937 -0.31637 0.00063 -0.18396 -0.03848 0.02405 0.02302 0.12726 0.10334 -0.10806 0.27768 0.00260 0.16546 -1.09371 0.13052 -0.63453 0.53603 -1.23745 -1.10980 0.16324 0.01727 -0.51370 -0.19126 -0.28076 -0.09084 -0.00498 -0.00665 0.28721 -0.12857 0.51809 0.66825 0.16915 -0.23496 -0.03918 0.28559 0.23729 0.33843 -0.00509 0.01675 -0.07016 -0.02578 0.01553 -0.02450 -0.08947 0.01719 -0.00448 -0.01053 -0.00803 0.00184 -0.00583 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22736 0.97747 1.00853 1.06918 0.89008 1.78885 1.79841 1.80957 0.21259 0.21118 0.20931 0.57590 0.69842 0.84206 0.27856 0.55338 0.84209 1.13229 0.85945 0.95219 0.86518 1.02324 1.19498 1.25991 0.21116 0.40224 0.50187 1.13250 0.85919 0.97702 0.84045 1.29287 1.08504 1.01576 0.41557 0.22210 0.36710 1.17439 0.81407 0.71447 0.62558 0.82368 0.86685 0.87883 0.06666 0.03816 0.08187 1.17423 0.81427 0.72518 0.67314 0.92580 0.93166 0.86197 0.22396 0.23812 0.10804 1.17423 0.81427 0.72477 0.69350 0.87859 0.91174 0.93048 0.15317 0.19626 0.21960 1.17423 0.81427 0.72507 0.67279 0.92667 0.87655 0.91604 0.22898 0.13108 0.21375 1.17413 0.81417 0.71704 0.79118 0.85478 0.92221 0.95885 0.09329 0.16594 0.25266 1.17458 0.81395 0.80885 0.17953 0.89540 0.83880 0.73011 0.10658 0.07885 0.16078 0.51765 0.26228 0.51136 0.24167 0.51327 0.26739 0.51238 0.25407 0.51214 0.25244 0.51265 0.27065 0.51743 0.25935 0.51345 0.26823 0.51161 0.24398 0.51038 0.20499 0.50919 0.20685 0.47630 0.13757 -1.0113 -2.8800 0.6111 3.1129 -52.1238 -69.2622 -62.2745 -4.9090 -0.7096 0.0888 9.0964 -8.0420 -1.0543 -4.9090 -0.7096 0.0888 73.5146 -11.6736 6.3606 -4.0480 -17.4670 -4.3150 12.8724 -3.1705 2.1304 0.0509 -1394.5624 -381.6931 -255.3782 -51.7424 -30.5231 1.3568 5.3529 4.2923 6.7848 -385.6123 -325.2444 -104.5898 2.9862 -2.1787 0.8865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061828 0.000000 3.051850 2.325312 0.000000 1.941866 5.320685 4.883500 0.000000 2.868965 5.519296 5.440784 1.542773 0.000000 2.737871 6.632305 5.773226 1.545687 2.541056 0.000000 2.866382 5.472986 5.425267 1.542538 2.553375 2.541007 0.000000 1.881275 2.386122 2.488077 2.945383 3.287307 4.267073 3.341159 0.000000 2.798173 1.407413 1.245993 4.330467 4.729027 5.485802 4.715236 1.515459 0.000000 3.136523 4.854868 5.212811 2.209255 1.105127 3.517535 2.800621 2.873494 4.309337 0.000000 3.002154 5.735776 5.408863 2.195147 1.103893 2.790596 3.515690 3.588049 4.855007 1.792271 0.000000 3.858943 6.512084 6.529605 2.181561 1.107927 2.787600 2.823936 4.314134 5.789245 1.781742 1.792745 0.000000 2.886703 6.816323 5.753173 2.201619 3.510121 1.104784 2.788660 4.555151 5.611478 4.378816 3.799412 3.811598 0.000000 2.901404 6.851342 5.778308 2.201244 2.777997 1.104576 3.509990 4.535312 5.630851 3.807458 2.571247 3.118090 1.791292 0.000000 3.759244 7.487972 6.810680 2.181121 2.803650 1.106502 2.791825 5.108209 6.427986 3.815894 3.167780 2.593527 1.790614 1.791612 0.000000 3.117811 4.783347 5.173672 2.209525 2.814400 3.517733 1.105349 2.919560 4.273530 2.608697 3.821620 3.188123 3.808496 4.378723 3.814744 0.000000 3.859143 6.458970 6.513366 2.182712 2.811450 2.803162 1.108083 4.346924 5.769909 3.146154 3.831028 2.628730 3.157170 3.818120 2.597387 1.781774 0.000000 3.011720 5.686005 5.405409 2.194408 3.515689 2.777530 1.103622 3.694600 4.856861 3.818182 4.363648 3.833028 2.568438 3.795229 3.129968 1.790776 1.793296 0.000000 2.496409 2.572532 3.204711 3.069374 3.522785 4.494370 2.922120 1.103088 2.139725 2.997329 4.110675 4.391896 4.713754 4.997997 5.205313 2.228163 3.897172 3.231926 0.000000 2.492655 2.662578 3.140360 3.150034 2.941879 4.526352 3.723644 1.104099 2.136844 2.305299 3.116353 3.956673 5.045437 4.674648 5.263416 3.250374 4.572797 4.333857 1.786584 0.000000 4.766114 0.995820 2.400491 6.191653 6.436881 7.428837 6.378045 3.258420 1.971463 5.808051 6.578102 7.455091 7.545072 7.590502 8.334679 5.722194 7.391462 6.506405 3.503332 3.561067 0.000000 2.7633002 0.6530674 0.6026024 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16514 LenC2= 3217 LenP2D= 10851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.471458648156 -783.464288031056 0.007170617100 -783.667051093495 -0.202763062438 -783.429632563965 0.237418529530 -783.738396652922 -0.308764088958 -783.766337895361 -0.027941242439 -783.767152818963 -0.000814923601 -783.767200486860 -0.000047667898 -783.767206522746 -0.000006035886 -783.767451618975 -0.000245096229 -783.767451810374 -0.000000191398 -783.767451810160 0.000000000214 -783.767451870871 -0.000000060712 -783.767451885797 -0.000000014926 -783.767451886051 -0.000000000254 -783.767451886081 -0.000000000030 -783.767451886087 -0.000000000006 -783.767451886 17 7.814892171452e+02 -2.969520480383e+03 8.432136181379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29199957. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97863038e-01 -1.13307639e+00 2.40417282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005514336 0.038051297 -0.013917764 0.005686966 -0.031335313 -0.002497550 0.018128670 0.038501822 -0.000630148 -0.014055753 -0.016820962 0.006888223 -0.010989670 -0.000873610 0.007568796 0.000637638 0.005470601 -0.002403450 -0.011492169 -0.007231835 -0.004085703 0.021603634 -0.017282060 -0.003057308 -0.020420820 -0.000682653 0.002731790 0.005956671 -0.003619493 0.000593996 0.002125892 0.005052387 0.001199853 -0.006961288 -0.002654512 0.000894863 0.001564481 0.001432783 -0.005858668 0.001532181 0.005355675 0.002553857 -0.003794400 -0.004882085 0.002247545 0.005998652 -0.002637117 0.002446386 -0.007125964 -0.002489940 0.001139218 0.002246358 0.002207095 -0.004656244 -0.002387044 -0.007742393 0.002090846 -0.004244803 -0.003268918 0.007244978 0.010476433 0.005449231 -0.000493516 0.038501822 0.010789210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.781352053284 -783.781452660439 -0.000100607155 -783.781452891895 -0.000000231456 -783.781562946183 -0.000110054288 -783.781559006311 0.000003939872 -783.781563397474 -0.000004391164 -783.781563496529 -0.000000099054 -783.781563550951 -0.000000054422 -783.781563551281 -0.000000000330 -783.781563551290 -0.000000000009 -783.781563551299 -0.000000000009 -783.781563551 11 7.807944741063e+02 -2.935766988003e+03 8.268011500830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29196818. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072299 -18.816510 -18.775430 -10.048806 -9.950266 -9.942694 -9.894807 -9.894350 -9.892871 -7.672884 -5.696724 -5.691707 -5.681305 -1.023236 -0.944518 -0.760150 -0.716825 -0.628042 -0.627537 -0.621025 -0.544298 -0.481193 -0.456548 -0.434681 -0.415559 -0.410650 -0.398918 -0.394594 -0.364931 -0.354602 -0.344805 -0.344094 -0.327429 -0.317732 -0.303153 -0.297691 -0.283005 -0.261358 -0.240611 -0.187641 -0.057647 -0.000963 0.010532 0.049790 0.067478 0.100508 0.103877 0.108949 0.117260 0.131208 0.148749 0.155308 0.157494 0.158463 0.176611 0.185961 0.193964 0.196587 0.219487 0.233851 0.244584 0.259523 0.272093 0.277666 0.285388 0.295845 0.299645 0.343223 0.352296 0.356393 0.366067 0.374797 0.392123 0.421682 0.444877 0.458599 0.488244 0.495121 0.508364 0.590985 0.599356 0.605927 0.630472 0.655131 0.657840 0.747349 0.775706 0.783287 0.825163 0.852217 0.907232 0.932712 0.938825 0.956156 0.975472 1.022307 1.046145 1.050800 1.066744 1.098606 1.128574 1.152670 1.194391 1.210572 1.248298 1.250413 1.297936 1.549905 1.649157 5.159106 5.179188 5.306035 7.411921 22.362870 22.480197 22.601887 22.619938 22.632005 22.642807 41.439564 41.508022 191.648381 121.096264 29.116383 29.117141 15.958042 15.962021 15.955316 15.956617 15.956654 15.956508 18.393258 17.452700 17.460675 17.474226 2.512932 2.858697 1.482787 1.563596 1.355793 1.400236 2.008941 1.902744 1.575972 1.529524 1.167368 2.257128 1.201842 0.986810 1.095340 1.409415 1.093757 2.039606 1.383368 1.074902 1.494119 1.240834 1.424381 2.402978 1.745121 2.459343 1.873897 2.280754 1.878887 2.204490 1.742130 1.160729 1.096464 1.004951 1.139026 1.128535 1.716465 1.933850 1.336742 0.888490 0.959187 1.163804 1.382850 1.157732 1.163648 1.698694 1.716390 1.553772 1.106864 1.301128 1.628268 1.334247 1.119648 1.204121 1.370151 2.073777 2.143706 2.155118 0.980083 2.587415 1.559864 2.450056 2.370618 3.355925 2.128542 2.378892 2.419764 2.573167 2.607400 2.310335 2.258116 2.661835 2.714967 2.725119 2.623684 2.943179 2.983305 3.073894 2.911886 3.176617 3.148757 2.822512 2.744727 2.677000 2.727209 2.585926 2.675867 2.580926 2.699056 2.802211 2.654541 2.573227 2.802249 2.737584 4.861067 5.153502 13.841329 13.889297 13.873242 29.708649 57.405852 57.415275 57.386787 57.398169 57.398717 57.368549 105.855005 105.844039 495.174544 7.807944741063D+02 PT1279.200S 2017-06-16T19:46:31.000+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 O C C C C C C H H H H H H H H H H H H 0.266039 -0.402497 -0.207613 -0.084562 -0.676370 -0.696593 -0.679427 -0.744254 0.212564 0.220070 0.246970 0.219337 0.233553 0.235419 0.216699 0.223222 0.218323 0.244401 0.284635 0.283961 0.386124 0.00000 -9.94269 -9.89481 -9.89435 -9.89287 -7.67288 -5.69672 -5.69171 -5.68131 -1.02324 -0.94452 -0.76015 -0.71683 -0.62804 -0.62754 -0.62102 -0.54430 -0.48119 -0.45655 -0.43468 -0.41556 -0.41065 -0.39892 -0.39459 -0.36493 -0.35460 -0.34481 -0.34409 -0.32743 -0.31773 -0.30315 -0.29769 -0.28301 -0.26136 -0.24061 -0.18764 -0.05765 -0.00096 0.01053 0.04979 0.06748 0.10051 0.10388 0.10895 0.11726 0.13121 0.14875 0.15531 0.15749 0.15846 0.17661 0.18596 0.19396 0.19659 0.21949 0.23385 0.24458 0.25952 0.27209 0.27767 0.28539 0.29584 0.29964 0.34322 0.35230 0.35639 0.36607 0.37480 0.39212 0.42168 0.44488 0.45860 0.48824 0.49512 0.50836 0.59099 0.59936 0.60593 0.63047 0.65513 0.65784 0.74735 0.77571 0.78329 0.82516 0.85222 0.90723 0.93271 0.93882 0.95616 0.97547 1.02231 1.04614 1.05080 1.06674 1.09861 1.12857 1.15267 1.19439 1.21057 1.24830 1.25041 1.29794 1.54991 1.64916 5.15911 5.17919 5.30604 7.41192 22.36287 22.48020 22.60189 22.61994 22.63200 22.64281 41.43956 41.50802 191.64838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07230 -18.81651 -18.77543 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22729 0.97843 1.00815 1.07426 0.89458 1.78761 1.79709 1.80936 0.21310 0.21175 0.20967 0.55483 0.67523 0.83448 0.32379 0.59080 0.87980 1.13238 0.85937 0.95491 0.89064 1.00269 1.18179 1.25620 0.21765 0.42089 0.50477 1.13256 0.85913 0.98121 0.85078 1.28738 1.06706 1.01469 0.41966 0.25455 0.34579 1.17454 0.81406 0.71756 0.63882 0.77621 0.85451 0.87159 0.10656 0.03667 0.07463 1.17427 0.81430 0.72494 0.68341 0.91811 0.92612 0.85736 0.21287 0.22916 0.11218 1.17426 0.81429 0.72383 0.69968 0.87888 0.89842 0.92656 0.15897 0.18086 0.22052 1.17427 0.81430 0.72514 0.67989 0.91668 0.87341 0.91060 0.21249 0.13396 0.20447 1.17423 0.81420 0.71421 0.80390 0.83023 0.90643 0.94534 0.09558 0.18487 0.23890 1.17470 0.81398 0.81096 0.21794 0.87749 0.80675 0.73113 0.09308 0.08210 0.15637 0.51252 0.26940 0.50865 0.25377 0.50828 0.27975 0.50873 0.25748 0.50872 0.25685 0.50855 0.27949 0.51229 0.27477 0.50825 0.28087 0.50875 0.25328 0.50374 0.21618 0.50329 0.21159 0.47218 0.14550 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 O C C C C C C H H H H H H H H H H H H 0.188688 -0.421296 -0.212809 -0.065147 -0.652704 -0.676266 -0.645217 -0.707890 0.235507 0.218082 0.237589 0.211971 0.233788 0.234422 0.211964 0.212941 0.210887 0.237974 0.280083 0.285116 0.382318 0.00000 -4.97253213e-01 -1.06618585e+00 4.93286971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2639 -2.7100 1.2538 3.2424 -52.4530 -68.4300 -63.7036 -3.8336 1.4073 2.4952 9.0759 -6.9012 -2.1747 -3.8336 1.4073 2.4952 69.0925 -11.0413 11.4912 -4.1760 -15.7831 6.1050 7.9822 -3.3974 5.0643 6.8849 -1522.6603 -384.4127 -274.8378 -46.6936 13.9625 -6.8574 29.7617 17.7462 27.9517 -411.3176 -364.7781 -110.2775 26.9540 4.6095 -4.3617 0 -783.7815636 6.3E-9 9.656E-6 6.7476797,-5.1308456,-1.6168341,-2.8501834,1.0462759,1.8551571 C01 [X(C6H12O2S1)] -0.4972532 -1.0661858 0.493287 @ 0.000027612 0.000001718 0.000006820 0.000012314 -0.000006812 0.000007311 -0.000005455 -0.000011418 0.000018190 -0.000027006 -0.000016860 -0.000003420 0.000001707 0.000009275 -0.000008895 0.000005771 -0.000006221 0.000000025 0.000009377 0.000008710 0.000003698 -0.000001878 0.000023405 -0.000016975 -0.000007880 0.000028411 -0.000017815 -0.000004409 -0.000005117 0.000000348 -0.000003728 -0.000005400 -0.000002017 -0.000000604 -0.000006486 -0.000001515 -0.000000613 -0.000002838 0.000000228 -0.000004042 -0.000004965 -0.000000752 -0.000001806 -0.000003088 -0.000004457 -0.000001027 0.000000998 -0.000001512 0.000003601 -0.000004724 -0.000004512 0.000002876 -0.000001344 -0.000001361 0.000006714 0.000000706 0.000009653 -0.000000139 -0.000006472 0.000004492 -0.000011385 0.000008522 0.000012468 136.128 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000090460 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.128 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12384.inp" -scrdir="/scratch/" chk=000090460-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 000090460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000057 0.163479 0.037781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.3897643762 122 276 122 40 40 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 0 136.128 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061829 0.000000 3.051850 2.325313 0.000000 1.941866 5.320685 4.883501 0.000000 2.868965 5.519297 5.440785 1.542773 0.000000 2.737871 6.632305 5.773226 1.545686 2.541055 0.000000 2.866383 5.472987 5.425267 1.542539 2.553375 2.541007 0.000000 1.881276 2.386123 2.488078 2.945383 3.287307 4.267072 3.341159 0.000000 2.798173 1.407414 1.245993 4.330467 4.729028 5.485802 4.715236 1.515460 0.000000 3.136523 4.854868 5.212811 2.209255 1.105127 3.517535 2.800621 2.873493 4.309336 0.000000 3.002154 5.735776 5.408863 2.195147 1.103894 2.790596 3.515691 3.588048 4.855007 1.792271 0.000000 3.858943 6.512084 6.529605 2.181561 1.107927 2.787600 2.823936 4.314133 5.789245 1.781742 1.792744 0.000000 2.886703 6.816323 5.753174 2.201620 3.510121 1.104784 2.788661 4.555151 5.611479 4.378817 3.799412 3.811599 0.000000 2.901403 6.851342 5.778308 2.201244 2.777997 1.104576 3.509990 4.535312 5.630851 3.807458 2.571247 3.118090 1.791292 0.000000 3.759243 7.487972 6.810680 2.181121 2.803649 1.106501 2.791825 5.108209 6.427986 3.815894 3.167780 2.593527 1.790614 1.791612 0.000000 3.117811 4.783347 5.173672 2.209526 2.814401 3.517733 1.105349 2.919560 4.273530 2.608697 3.821621 3.188124 3.808496 4.378723 3.814743 0.000000 3.859143 6.458970 6.513367 2.182713 2.811450 2.803162 1.108083 4.346924 5.769910 3.146154 3.831028 2.628730 3.157171 3.818120 2.597387 1.781774 0.000000 3.011720 5.686005 5.405409 2.194408 3.515689 2.777530 1.103622 3.694599 4.856861 3.818181 4.363648 3.833029 2.568438 3.795229 3.129968 1.790775 1.793297 0.000000 2.496409 2.572533 3.204711 3.069374 3.522785 4.494369 2.922120 1.103087 2.139725 2.997328 4.110674 4.391895 4.713754 4.997997 5.205312 2.228163 3.897172 3.231926 0.000000 2.492655 2.662578 3.140361 3.150034 2.941879 4.526351 3.723644 1.104099 2.136844 2.305298 3.116353 3.956672 5.045437 4.674647 5.263415 3.250374 4.572797 4.333856 1.786583 0.000000 4.766114 0.995820 2.400492 6.191653 6.436881 7.428837 6.378045 3.258420 1.971463 5.808050 6.578101 7.455091 7.545072 7.590502 8.334679 5.722194 7.391461 6.506405 3.503332 3.561067 0.000000 C6H12O2S 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 0 136.128 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(1,2,3)/CRV:5.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s2s3s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7632996 0.6530673 0.6026023 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= 3403 NPrTT= 16514 LenC2= 3217 LenP2D= 10851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.493551268906 -783.469955343036 0.023595925870 -783.673063790016 -0.203108446980 -783.380680924642 0.292382865375 -783.754058021871 -0.373377097229 -783.780369815128 -0.026311793257 -783.781508615406 -0.001138800279 -783.781556244782 -0.000047629376 -783.781560190013 -0.000003945231 -783.781555506383 0.000004683630 -783.781555852126 -0.000000345744 -783.781555726764 0.000000125362 -783.781555911132 -0.000000184368 -783.781555934303 -0.000000023171 -783.781555934567 -0.000000000263 -783.781555934590 -0.000000000024 -783.781555934602 -0.000000000011 -783.781555935 17 7.807945807017e+02 -2.935767104963e+03 8.268012039509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29197022. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29190918. 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= 7503 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= 4.97D-15 1.52D-09 XBig12= 1.20D+02 5.70D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 7.97D+01 3.85D+00. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 2.29D-01 7.19D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 1.60D-04 1.86D-03. 33 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 8.59D-09 1.65D-05. 5 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 1.14D-12 1.98D-07. 1 vectors produced by pass 6 Test12= 4.97D-15 1.52D-09 XBig12= 2.04D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.728 0.132 85.457 0.018 -0.227 65.533 173.619 -4.117 171.837 -0.196 -0.685 99.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT520.799S 2017-06-16T19:48:52.000+02:00 -88.07229 -18.81651 -18.77543 -10.04880 -9.95026 -9.94269 -9.89481 -9.89435 -9.89288 -7.67287 -5.69671 -5.69170 -5.68129 -1.02323 -0.94452 -0.76015 -0.71683 -0.62804 -0.62754 -0.62103 -0.54430 -0.48119 -0.45655 -0.43468 -0.41556 -0.41065 -0.39893 -0.39459 -0.36493 -0.35460 -0.34481 -0.34409 -0.32743 -0.31773 -0.30315 -0.29769 -0.28300 -0.26136 -0.24061 -0.18763 -0.05764 -0.00096 0.01053 0.04979 0.06748 0.10051 0.10388 0.10896 0.11726 0.13121 0.14875 0.15531 0.15750 0.15846 0.17661 0.18596 0.19397 0.19659 0.21949 0.23386 0.24459 0.25955 0.27210 0.27767 0.28539 0.29586 0.29965 0.34323 0.35231 0.35640 0.36607 0.37480 0.39212 0.42169 0.44489 0.45861 0.48825 0.49513 0.50838 0.59099 0.59936 0.60592 0.63049 0.65514 0.65783 0.74735 0.77571 0.78329 0.82515 0.85222 0.90723 0.93270 0.93882 0.95616 0.97546 1.02231 1.04615 1.05081 1.06675 1.09860 1.12857 1.15268 1.19439 1.21058 1.24830 1.25042 1.29794 1.54990 1.64917 5.15912 5.17919 5.30606 7.41194 22.36287 22.48020 22.60189 22.61994 22.63201 22.64281 41.43957 41.50802 191.64839 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 O C C C C C C H H H H H H H H H H H H 0.188530 -0.421302 -0.212815 -0.064879 -0.652710 -0.676319 -0.645303 -0.707866 0.235520 0.218060 0.237584 0.211959 0.233797 0.234440 0.211989 0.212938 0.210892 0.237984 0.280071 0.285115 0.382316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O C C C C C C 0.188530 -0.038986 -0.212815 -0.064879 0.014893 0.003906 0.016511 -0.142680 0.235520 0.00000 -5.03435807e-01 1.17183701e+00 -3.17909589e-02 1.16727908e+02 1.31711696e-01 8.54568678e+01 1.78414826e-02 -2.27152546e-01 6.55327777e+01 -10.8863 -4.7588 0.0024 0.0024 0.0030 4.3880 8.4237 23.2336 57.2156 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 4.0368 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