Gaussian 09 GINC-KIMIK2026 CBGUSER 000037470 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.14879999999994 0 1 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8755.inp" -scrdir="/scratch/" chk=000037470.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 000037470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 10 11 5 10 6 19 12 20 12 6 7 8 9 13 11 14 11 17 12 15 16 18 1.7876 1.814 1.3634 0.9729 1.3571 0.981 1.2245 1.3949 1.3949 1.3948 1.3949 1.0872 1.395 1.0867 1.3948 1.0861 1.5017 1.0943 1.0932 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 12 1 1 6 2 2 5 5 5 9 6 6 11 7 7 11 1 1 1 12 12 15 8 8 9 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 19 20 6 7 7 5 8 8 9 13 13 11 14 14 11 17 17 12 15 16 15 16 16 9 18 18 4 10 10 101.5708 108.214 111.9083 121.3446 118.6602 119.9952 121.5872 118.4162 119.9965 120.0074 121.4776 118.5122 120.0036 120.417 119.5794 119.9971 120.0232 119.9795 109.4159 108.5306 111.456 109.432 108.2512 109.7348 120.0002 120.003 119.9968 123.296 112.7246 123.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 19 19 20 20 1 1 7 7 1 1 6 6 2 2 5 5 5 5 13 13 6 6 14 14 7 7 17 17 1 1 15 15 16 16 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 10 10 10 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 7 12 15 16 5 8 4 10 2 8 2 8 9 13 9 13 11 14 11 14 11 17 11 17 9 18 9 18 8 18 8 18 3 4 3 4 3 4 -119.9811 59.9975 -179.998 60.6496 -60.3069 0.0874 -179.8256 -0.2694 -179.5596 0.0678 179.9793 -179.9105 0.001 -179.9754 0.6425 0.0035 -179.3786 179.9113 -0.0719 -0.0031 -179.9863 -0.0059 -179.8593 179.3943 -0.4591 0.0006 179.9739 179.9839 -0.0427 0.0039 -179.9695 179.8574 -0.116 -150.8452 29.8702 -32.0504 148.665 87.512 -91.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3916 LenP2D= 13254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.85D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00293 0.00652 0.01480 0.01951 0.02152 0.02156 0.02156 0.02157 0.02163 0.02174 0.02199 0.02318 0.03865 0.04551 0.05713 0.06313 0.10236 0.14027 0.14868 0.15631 0.15992 0.16003 0.16027 0.18020 0.19273 0.21943 0.22377 0.22774 0.23136 0.24358 0.24953 0.25166 0.25474 0.26002 0.26902 0.32407 0.34204 0.34502 0.35138 0.35227 0.35271 0.35326 0.42238 0.42775 0.44745 0.46217 0.46688 0.48675 0.49591 0.51343 0.52327 0.53326 0.92833 RFO step: Lambda=-3.32545270D-08. 1 2 3 0.00102508 0.00000104 0.00000000 0.00000086 0.00000025 0.00000025 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 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 3.49563 3.59331 2.63620 1.89472 2.64821 1.88204 2.35625 2.69178 2.66760 2.67344 2.67028 2.06943 2.66412 2.06704 2.67769 2.06831 2.86227 2.08438 2.08193 2.07038 1.68992 1.88806 1.91090 2.06034 2.12642 2.09609 2.12608 2.06454 2.09252 2.09527 2.08077 2.10714 2.08598 2.07139 2.12578 2.08694 2.09481 2.10143 1.92405 1.90908 1.90345 1.91953 1.92000 1.88725 2.10936 2.08150 2.09230 2.14549 1.91333 2.22437 -1.52236 1.64713 3.02371 0.91098 -1.14977 -0.14174 3.00935 -0.00679 3.13291 0.01396 -3.13728 3.12816 -0.02308 3.13125 -0.00653 0.01811 -3.11967 -3.13918 -0.00696 0.01172 -3.13924 -0.00191 -3.14093 3.13581 -0.00321 0.00452 3.13768 -3.12740 0.00576 -0.00951 3.14057 3.12951 -0.00360 3.07405 -0.06954 -1.10266 2.03694 0.97427 -2.16932 -0.00002 0.00006 -0.00004 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00002 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 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 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 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00016 -0.00004 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00007 0.00001 0.00004 0.00011 -0.00011 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00006 0.00004 -0.00024 0.00017 -0.00008 0.00016 0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00005 -0.00033 -0.00033 -0.00016 -0.00036 -0.00044 0.00013 0.00006 0.00028 0.00029 0.00010 0.00018 0.00010 0.00017 -0.00005 -0.00008 -0.00005 -0.00008 -0.00006 0.00000 -0.00013 -0.00007 -0.00012 -0.00003 -0.00009 0.00000 -0.00004 0.00006 -0.00010 0.00000 0.00016 0.00007 0.00007 -0.00002 0.00298 0.00299 0.00310 0.00311 0.00336 0.00337 -0.00004 0.00023 -0.00006 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 -0.00004 -0.00003 0.00000 0.00016 -0.00006 -0.00006 -0.00005 0.00009 -0.00004 -0.00006 0.00004 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00005 -0.00021 0.00006 0.00000 0.00022 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00019 -0.00015 0.00012 0.00029 0.00039 0.00037 0.00025 -0.00012 -0.00029 -0.00009 0.00003 -0.00013 0.00000 -0.00003 0.00006 0.00001 0.00010 0.00010 0.00003 -0.00002 -0.00009 0.00000 -0.00002 -0.00009 -0.00011 0.00003 -0.00009 0.00011 -0.00001 -0.00002 0.00010 0.00000 0.00012 -0.00006 -0.00024 -0.00035 -0.00053 -0.00024 -0.00041 -0.00011 0.00039 -0.00010 -0.00009 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00008 0.00001 0.00000 0.00023 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00005 -0.00007 -0.00003 0.00004 -0.00001 -0.00011 -0.00017 -0.00018 0.00017 0.00014 0.00015 0.00000 -0.00002 0.00002 -0.00002 0.00007 -0.00005 -0.00053 -0.00049 -0.00004 -0.00007 -0.00005 0.00051 0.00031 0.00016 0.00000 0.00001 0.00021 -0.00003 0.00017 -0.00008 -0.00002 -0.00004 0.00002 0.00004 0.00003 -0.00014 -0.00016 -0.00011 -0.00005 -0.00017 -0.00011 -0.00001 -0.00003 0.00001 -0.00002 0.00014 0.00016 0.00008 0.00010 0.00292 0.00275 0.00274 0.00258 0.00312 0.00296 3.49552 3.59370 2.63610 1.89463 2.64820 1.88204 2.35628 2.69178 2.66764 2.67344 2.67028 2.06944 2.66412 2.06705 2.67773 2.06831 2.86230 2.08430 2.08194 2.07038 1.69015 1.88801 1.91088 2.06040 2.12639 2.09606 2.12607 2.06454 2.09254 2.09530 2.08076 2.10712 2.08599 2.07145 2.12571 2.08691 2.09485 2.10142 1.92394 1.90891 1.90327 1.91970 1.92014 1.88740 2.10936 2.08148 2.09232 2.14546 1.91340 2.22432 -1.52289 1.64664 3.02367 0.91091 -1.14982 -0.14123 3.00967 -0.00663 3.13292 0.01397 -3.13707 3.12813 -0.02291 3.13117 -0.00655 0.01807 -3.11965 -3.13913 -0.00693 0.01158 -3.13940 -0.00202 -3.14099 3.13564 -0.00332 0.00451 3.13765 -3.12739 0.00575 -0.00937 3.14073 3.12959 -0.00350 3.07697 -0.06679 -1.09991 2.03952 0.97739 -2.16636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.005010 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.729813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 10 11 5 10 6 19 12 20 12 6 7 8 9 13 11 14 11 17 12 15 16 18 1.8498 1.9015 1.395 1.0026 1.4014 0.9959 1.2469 1.4244 1.4116 1.4147 1.4131 1.0951 1.4098 1.0938 1.417 1.0945 1.5147 1.103 1.1017 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 12 1 1 6 2 2 5 5 5 9 6 6 11 7 7 11 1 1 1 12 12 15 8 8 9 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 19 20 6 7 7 5 8 8 9 13 13 11 14 14 11 17 17 12 15 16 15 16 16 9 18 18 4 10 10 96.8255 108.1778 109.4863 118.0488 121.835 120.0969 121.8154 118.2896 119.8928 120.0499 119.2195 120.7302 119.5177 118.6821 121.798 119.5728 120.0238 120.4032 110.2399 109.3821 109.0596 109.9812 110.0077 108.1316 120.8573 119.2612 119.8797 122.9273 109.6255 127.4471 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 19 19 20 20 1 1 7 7 1 1 6 6 2 2 5 5 5 5 13 13 6 6 14 14 7 7 17 17 1 1 15 15 16 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 5 5 10 10 10 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 6 7 12 15 16 5 8 4 10 2 8 2 8 9 13 9 13 11 14 11 14 11 17 11 17 9 18 9 18 8 18 8 18 3 4 3 4 3 -87.2248 94.3734 173.2459 52.1951 -65.8767 -8.121 172.4232 -0.3891 179.5027 0.7997 -179.753 179.2304 -1.3224 179.4072 -0.3743 1.0375 -178.744 -179.8616 -0.3986 0.6718 -179.8652 -0.1093 -179.9622 179.6688 -0.1841 0.259 179.7759 -179.1867 0.3302 -0.5446 179.9415 179.3077 -0.2062 176.1301 -3.9843 -63.1775 116.7081 55.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.060824 0.000000 3.891710 6.157542 0.000000 2.953572 5.755028 2.272764 0.000000 1.787566 2.407722 5.126728 4.625084 0.000000 2.781268 1.363409 6.043484 5.679187 1.394939 0.000000 2.744635 3.672964 5.571961 5.170013 1.394915 2.416026 0.000000 4.075776 2.369485 7.178109 6.960610 2.415983 1.394847 2.789645 0.000000 4.050966 4.152933 6.785919 6.551855 2.416118 2.789877 1.394872 2.416006 0.000000 1.814014 4.278409 2.381402 2.410308 2.790494 3.869232 3.230468 4.980219 4.502013 0.000000 4.577076 3.648131 7.502527 7.333970 2.789811 2.416110 2.415868 1.394987 1.394774 5.239399 0.000000 2.712329 5.338050 1.357058 1.224501 4.143834 5.172863 4.643265 6.382171 5.961050 1.501670 6.717148 0.000000 2.891983 4.572285 5.251049 4.769424 2.170579 3.410967 1.087156 3.876506 2.138998 3.037928 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0.85948 0.94796 0.88201 1.11720 1.07524 1.29240 0.28138 0.30802 0.49879 1.13229 0.85944 0.95308 0.86408 1.03954 1.26006 1.17733 0.22723 0.50016 0.38038 1.13251 0.85918 0.97790 0.84026 1.27490 1.01272 1.10404 0.39636 0.35291 0.25420 1.17424 0.81403 0.72978 0.63569 0.84794 0.93662 0.86508 0.01806 0.14542 0.25186 1.17438 0.81391 0.77782 0.26760 0.95181 0.79223 0.82313 -0.12281 0.05125 0.14552 1.17437 0.81405 0.75668 0.48730 0.92268 0.91978 0.78462 0.06182 0.04155 0.21905 1.17431 0.81410 0.75161 0.51442 0.90306 0.93845 0.80711 0.12050 0.07536 0.23779 1.17435 0.81416 0.75252 0.50915 0.90132 0.94084 0.79415 0.00155 0.15508 0.21968 1.17417 0.81418 0.72133 0.78394 0.85515 0.93857 0.92865 0.10410 0.22490 0.19572 1.17440 0.81414 0.75831 0.50493 0.93153 0.91763 0.77058 0.13876 -0.03224 0.21930 1.17457 0.81403 0.81043 0.17118 0.90293 0.74230 0.82236 0.10076 0.15783 0.06906 0.51933 0.23359 0.51405 0.22687 0.50612 0.19093 0.50705 0.19873 0.51965 0.24402 0.51960 0.24222 0.48528 0.16561 0.47521 0.13543 0.8623 2.1088 2.2446 3.1983 -65.1396 -74.3932 -84.2258 -2.7973 7.1119 -1.0027 9.4466 0.1930 -9.6396 -2.7973 7.1119 -1.0027 24.3348 23.6673 14.6013 1.0412 15.9164 54.6550 -14.7793 -0.9251 -1.5375 -5.4154 -2252.7489 -561.3308 -275.7719 1.4905 165.3161 -34.9965 -4.7075 13.7596 -7.9192 -572.6837 -587.0786 -144.7995 -20.5426 3.6803 6.6440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.062560 0.000000 4.075620 5.600471 0.000000 3.037718 5.104165 2.327691 0.000000 1.849806 2.463779 5.185113 4.734910 0.000000 2.815810 1.395016 5.765287 5.420726 1.424430 0.000000 2.858186 3.743800 5.936279 5.676736 1.411633 2.457308 0.000000 4.143675 2.412088 6.908938 6.787463 2.457453 1.414723 2.837524 0.000000 4.169969 4.228302 7.053461 6.992763 2.446862 2.833624 1.413050 2.458556 0.000000 1.901500 3.647529 2.384082 2.479006 2.805985 3.528945 3.647308 4.727093 4.816179 0.000000 4.668344 3.701815 7.471616 7.460433 2.819269 2.440135 2.445581 1.409789 1.416973 5.253040 0.000000 2.811160 4.690278 1.401373 1.246872 4.192253 4.863413 5.064385 6.137625 6.298110 1.514650 6.747101 0.000000 2.986131 4.627469 5.886959 5.572769 2.168224 3.444661 1.095095 3.932514 2.185726 3.750134 3.444463 5.022353 0.000000 4.979400 2.614708 7.528416 7.446963 3.440411 2.164098 3.931122 1.093832 3.459089 5.477742 2.192963 6.812885 5.025991 0.000000 2.494879 3.098938 2.676236 3.161925 2.881030 3.157873 3.859768 4.257203 4.801988 1.103007 4.954905 2.156981 4.232508 4.853377 0.000000 2.489509 4.366828 2.618983 3.198035 3.008378 3.931727 3.422823 4.936169 4.541846 1.101711 5.180498 2.156343 3.334129 5.784736 1.785142 0.000000 5.035735 5.322704 7.779506 7.796830 3.438434 3.928095 2.177692 3.449340 1.094502 5.629961 2.185290 7.086333 2.520294 4.366228 5.697993 5.194870 0.000000 5.763834 4.577138 8.446616 8.535610 3.914865 3.429930 3.438635 2.167437 2.180581 6.288048 1.095598 7.788689 4.352571 2.521818 5.928174 6.167074 2.516696 0.000000 2.416581 1.002641 5.021585 4.230579 2.476896 1.955520 3.877989 3.235473 4.654907 3.135126 4.392221 3.978857 4.583805 3.583868 2.777851 4.008792 5.732579 5.355922 0.000000 4.780609 6.361154 0.995934 2.413779 6.056982 6.633526 6.840911 7.823614 8.001262 3.259409 8.428023 1.971516 6.741831 8.417197 3.583301 3.544930 8.726477 9.415457 5.705190 0.000000 1.7499021 0.4007831 0.3803198 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= 139 139 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3912 LenP2D= 13179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -932.356122309274 -932.331662333867 0.024459975408 -932.537308946719 -0.205646612852 -932.367284152531 0.170024794188 -932.603754604931 -0.236470452399 -932.627612547659 -0.023857942728 -932.628908789402 -0.001296241743 -932.628984811080 -0.000076021678 -932.628994123594 -0.000009312514 -932.628995142589 -0.000001018995 -932.629021589025 -0.000026446436 -932.629021676355 -0.000000087329 -932.629021615167 0.000000061188 -932.629021713945 -0.000000098778 -932.629021720189 -0.000000006245 -932.629021720643 -0.000000000453 -932.629021720672 -0.000000000030 -932.629021720676 -0.000000000003 -932.629021721 18 9.299516131690e+02 -3.707634192231e+03 1.089483602597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39269804e-01 8.29681409e-01 8.83088268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005961244 -0.026488397 -0.033857813 -0.013523448 -0.020646976 0.006665354 -0.000337285 0.005672498 0.029873342 0.019700995 -0.010160366 -0.035179755 0.005885965 0.019638948 0.000914675 -0.005682618 -0.001215986 0.001633265 -0.003987731 0.010380077 -0.001285780 -0.015649473 -0.001518801 0.004721132 -0.000923881 0.015641638 -0.001026675 0.006080900 0.004500268 0.027144279 -0.007828768 -0.001971425 0.002750448 -0.017909879 0.003024416 0.000676096 0.005616702 0.001574242 -0.003051822 -0.000490169 -0.006288671 0.001025119 -0.000429226 0.004205940 0.006108565 -0.002989615 0.006175371 -0.000066573 -0.001009837 0.006013945 -0.000601988 -0.005928148 0.000905034 0.001600650 0.022225791 -0.007834313 -0.004194450 0.011218479 -0.001607441 -0.003848068 0.035179755 0.011878317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.644387107266 -932.644513417933 -0.000126310666 -932.644513916213 -0.000000498280 -932.644586087651 -0.000072171438 -932.644581556120 0.000004531530 -932.644586511434 -0.000004955313 -932.644586627971 -0.000000116537 -932.644586705795 -0.000000077824 -932.644586706945 -0.000000001150 -932.644586706990 -0.000000000045 -932.644586706982 0.000000000008 -932.644586707 11 9.290698189138e+02 -3.686304764943e+03 1.079415968644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V V V V V V -88.110905 -18.829032 -18.795619 -18.788241 -10.061674 -9.981336 -9.960251 -9.946220 -9.924126 -9.920678 -9.915237 -9.914025 -7.711266 -5.734543 -5.729917 -5.720165 -1.036474 -0.977944 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97874 1.00705 1.07557 0.91760 1.78896 1.81055 1.79460 0.21237 0.20901 0.21205 0.57802 0.85456 0.64346 0.31272 0.88486 0.54198 1.13231 0.85942 0.94934 0.89970 1.11724 1.09178 1.24428 0.31343 0.34503 0.45767 1.13238 0.85937 0.95561 0.88802 1.03634 1.25133 1.15460 0.24780 0.49573 0.38930 1.13257 0.85913 0.98125 0.85179 1.25287 1.01605 1.09918 0.39128 0.33940 0.29243 1.17436 0.81405 0.72759 0.64211 0.82342 0.91575 0.85070 0.06419 0.16122 0.22396 1.17447 0.81395 0.77570 0.30910 0.90504 0.78656 0.83267 -0.12095 0.04809 0.13361 1.17443 0.81407 0.75790 0.51994 0.89777 0.90501 0.79703 0.02097 0.11764 0.21261 1.17435 0.81412 0.75123 0.53266 0.87802 0.92792 0.82057 0.10480 0.09621 0.22855 1.17439 0.81421 0.75257 0.52041 0.88506 0.92193 0.80614 0.04911 0.13675 0.18623 1.17427 0.81417 0.71743 0.79797 0.84520 0.96067 0.86149 0.10796 0.27081 0.15647 1.17444 0.81416 0.75833 0.52300 0.91221 0.89707 0.78695 0.15109 -0.02458 0.19732 1.17469 0.81403 0.81239 0.20914 0.89028 0.74115 0.78988 0.09676 0.14796 0.07709 0.51349 0.23397 0.51042 0.23393 0.50096 0.19193 0.50207 0.19206 0.51488 0.25193 0.51525 0.25252 0.46853 0.17942 0.47079 0.14277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C C C H H H H H H H H 0.209540 -0.410206 -0.410470 -0.215936 -0.397365 0.341763 -0.217369 -0.328432 -0.246804 -0.706435 -0.190006 0.246643 0.252536 0.255655 0.307111 0.305873 0.233185 0.232226 0.352051 0.386440 0.00000 5.60242908e-02 8.01260695e-01 7.65339428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1424 2.0366 1.9453 2.8200 -65.7495 -76.0049 -82.5558 -1.9289 6.2259 -2.3059 9.0205 -1.2348 -7.7857 -1.9289 6.2259 -2.3059 8.5009 9.5429 23.9881 -10.5339 13.4984 61.4155 -13.9964 -5.1000 1.3089 -7.1170 -2306.7986 -529.9279 -373.8350 120.2865 143.4861 80.2622 16.3829 -4.8501 17.6958 -559.9110 -566.8933 -152.8224 -35.9088 7.0784 43.5421 0 -932.6445867 6.138E-9 2.176E-5 6.7065528,-0.9180643,-5.7884885,-1.4341032,4.6287962,-1.7143884 C01 [X(C8H8O3S1)] 0.0560243 0.8012607 0.7653394 @ -0.000066602 -0.000005232 -0.000023482 0.000011875 0.000016092 -0.000029543 0.000001695 -0.000009088 -0.000016033 0.000010739 -0.000014565 -0.000027618 0.000037260 -0.000016178 -0.000034852 0.000011557 -0.000020803 0.000015959 -0.000012281 0.000001503 0.000008378 0.000015823 -0.000021243 -0.000003573 0.000003437 0.000015401 0.000003225 0.000051995 0.000030680 0.000082346 -0.000010026 -0.000007157 0.000003742 0.000009572 0.000045179 0.000016846 -0.000002122 0.000005423 0.000004320 -0.000005377 -0.000004596 -0.000001981 -0.000007989 -0.000007313 -0.000026757 -0.000010943 -0.000004906 -0.000004839 -0.000004170 -0.000000003 0.000014715 -0.000002801 -0.000012319 0.000005118 -0.000029982 0.000013552 0.000012767 -0.000001662 -0.000004427 0.000001262 176.14879999999994 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000037470 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9417.inp" -scrdir="/scratch/" chk=000037470-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 000037470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000090 0.000033 0.070017 0.017852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.422915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.1744012093 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.062560 0.000000 4.075619 5.600471 0.000000 3.037718 5.104165 2.327690 0.000000 1.849807 2.463779 5.185113 4.734911 0.000000 2.815810 1.395017 5.765286 5.420726 1.424429 0.000000 2.858185 3.743800 5.936278 5.676735 1.411632 2.457308 0.000000 4.143675 2.412088 6.908938 6.787464 2.457453 1.414723 2.837525 0.000000 4.169969 4.228302 7.053461 6.992763 2.446861 2.833624 1.413051 2.458556 0.000000 1.901500 3.647529 2.384081 2.479006 2.805985 3.528944 3.647308 4.727093 4.816179 0.000000 4.668344 3.701815 7.471616 7.460434 2.819269 2.440135 2.445582 1.409789 1.416973 5.253040 0.000000 2.811160 4.690278 1.401372 1.246872 4.192253 4.863413 5.064384 6.137626 6.298110 1.514650 6.747101 0.000000 2.986131 4.627469 5.886958 5.572769 2.168224 3.444661 1.095094 3.932514 2.185726 3.750134 3.444463 5.022353 0.000000 4.979400 2.614708 7.528416 7.446963 3.440411 2.164099 3.931122 1.093832 3.459089 5.477742 2.192964 6.812885 5.025991 0.000000 2.494879 3.098938 2.676236 3.161925 2.881031 3.157873 3.859767 4.257203 4.801988 1.103007 4.954905 2.156981 4.232508 4.853377 0.000000 2.489509 4.366828 2.618982 3.198035 3.008379 3.931727 3.422823 4.936170 4.541845 1.101711 5.180498 2.156343 3.334129 5.784736 1.785142 0.000000 5.035734 5.322704 7.779505 7.796830 3.438433 3.928095 2.177692 3.449340 1.094502 5.629961 2.185290 7.086332 2.520293 4.366228 5.697992 5.194870 0.000000 5.763834 4.577138 8.446616 8.535610 3.914865 3.429930 3.438636 2.167436 2.180581 6.288048 1.095598 7.788689 4.352571 2.521819 5.928174 6.167074 2.516696 0.000000 2.416582 1.002640 5.021585 4.230580 2.476896 1.955519 3.877989 3.235473 4.654907 3.135127 4.392221 3.978858 4.583805 3.583868 2.777851 4.008793 5.732578 5.355921 0.000000 4.780609 6.361154 0.995934 2.413777 6.056982 6.633525 6.840910 7.823614 8.001262 3.259409 8.428022 1.971515 6.741830 8.417197 3.583301 3.544930 8.726477 9.415457 5.705190 0.000000 C8H8O3S 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 0 176.14879999999994 AuxInfo=1/0/N:11,9,8,7,10,6,5,12,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:20SOOO1C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s1;s8s9;s3s4s10;s7;s8;s10;s10;s9;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.7499022 0.4007831 0.3803198 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= 4278 NPrTT= 21596 LenC2= 3912 LenP2D= 13179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -932.386011383241 -932.340935421546 0.045075961695 -932.552040710888 -0.211105289342 -932.315670445547 0.236370265341 -932.617655979336 -0.301985533789 -932.642694364020 -0.025038384684 -932.644423724811 -0.001729360791 -932.644507865555 -0.000084140743 -932.644516475613 -0.000008610058 -932.644517688673 -0.000001213061 -932.644576940314 -0.000059251640 -932.644577047675 -0.000000107361 -932.644576983262 0.000000064413 -932.644577115938 -0.000000132677 -932.644577121077 -0.000000005139 -932.644577121417 -0.000000000340 -932.644577121472 -0.000000000054 -932.644577121473 -0.000000000001 -932.644577121 18 9.290698647824e+02 -3.686304762146e+03 1.079415919033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 2.41D+02 6.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 6.63D+01 3.29D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 2.71D-01 9.33D-02. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.77D-04 1.79D-03. 49 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 4.26D-08 2.56D-05. 9 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 6.27D-12 3.45D-07. 3 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 9.43D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.036 -6.482 100.878 12.614 1.620 78.121 251.156 -17.485 214.126 40.921 3.400 158.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.100S Sun May 7 00:10:19 2017 -88.11091 -18.82903 -18.79562 -18.78824 -10.06167 -9.98134 -9.96025 -9.94622 -9.92413 -9.92067 -9.91524 -9.91402 -7.71127 -5.73454 -5.72992 -5.72016 -1.03647 -0.97795 -0.95799 -0.79240 -0.75384 -0.70022 -0.68370 -0.64146 -0.57208 -0.55746 -0.54644 -0.49410 -0.47027 -0.45339 -0.44498 -0.42806 -0.42234 -0.39974 -0.38671 -0.37456 -0.37031 -0.35473 -0.34485 -0.33910 -0.31442 -0.30447 -0.29537 -0.29460 -0.25465 -0.23935 -0.22614 -0.20741 -0.07071 -0.06101 -0.04002 -0.01166 0.00539 0.03625 0.04713 0.08988 0.09516 0.11579 0.12654 0.12974 0.13785 0.14915 0.15280 0.16144 0.16980 0.21037 0.22021 0.23058 0.23992 0.25503 0.26310 0.27445 0.28307 0.29149 0.32472 0.33452 0.34112 0.34943 0.35148 0.36041 0.36545 0.38068 0.39452 0.40203 0.41007 0.42257 0.43595 0.44636 0.47114 0.47199 0.49385 0.51207 0.53125 0.56493 0.58532 0.59875 0.60063 0.61229 0.62226 0.65032 0.66025 0.69662 0.71850 0.72736 0.74171 0.76885 0.77144 0.79757 0.84033 0.88240 0.89736 0.90820 0.91956 0.95236 0.97914 0.99831 1.01071 1.03608 1.07711 1.10478 1.13791 1.18030 1.21583 1.27145 1.44459 1.53672 1.62664 1.72556 5.12432 5.16183 5.22718 7.46032 22.26312 22.35273 22.51616 22.55784 22.57594 22.62849 22.65045 22.75984 41.42637 41.49308 41.52155 191.71354 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 S O O O C C C C C C C C H H H H H H H H 0.209497 -0.410204 -0.410474 -0.215963 -0.397393 0.341738 -0.217430 -0.328365 -0.246777 -0.706446 -0.189966 0.246700 0.252549 0.255655 0.307125 0.305875 0.233176 0.232209 0.352050 0.386445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.209497 -0.058154 -0.024029 -0.215963 -0.397393 0.341738 0.035119 -0.072710 -0.013601 -0.093447 0.042243 0.246700 0.00000 1.00516101e-02 -6.54408651e-01 8.95826395e-01 1.54036279e+02 -6.48242087e+00 1.00878010e+02 1.26141095e+01 1.61964245e+00 7.81214441e+01 -9.9174 0.0014 0.0019 0.0024 3.9526 10.7031 22.5966 26.6631 61.4825 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 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