Gaussian 09 GINC-KIMIK2131 CBGUSER 000040515 EM64L-G09RevD.01 7-May-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 254.56389999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22606.inp" -scrdir="/scratch/" chk=000040515.chk nprocshared=8 mem=31GB #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 000040515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 32 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 5 6 12 7 8 9 13 10 14 11 15 11 16 17 1.7853 1.7991 1.7872 2.0614 1.7825 1.8323 1.3949 1.3947 1.3949 1.0871 1.3949 1.0873 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 12 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 3 5 3 5 5 103.304 105.1242 120.0095 119.986 120.0045 119.9985 121.3728 118.6266 120.0021 121.0563 118.9416 119.9972 120.0156 119.9871 119.9936 120.0123 119.9941 120.0041 119.9987 119.9972 107.6921 109.8065 111.6711 107.7404 108.065 111.6883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 4 4 4 4 4 8 8 4 4 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 16 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 7 8 1 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 90.0028 60.0028 -120.0168 59.9949 178.262 -63.4017 179.9853 0.5262 0.005 -179.4542 -179.9765 0.0106 0.0039 179.991 -0.0108 -179.887 179.4631 -0.4131 -0.0069 -179.9954 -179.9943 0.0172 0.0078 -179.9714 179.884 -0.0951 0.0011 179.9802 179.9896 -0.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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= 5253 NPrTT= 24133 LenC2= 4456 LenP2D= 13391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.01145 0.01961 0.02092 0.02142 0.02150 0.02155 0.02159 0.02171 0.02206 0.02270 0.03156 0.08993 0.14733 0.15323 0.15969 0.15996 0.16002 0.16042 0.16229 0.17766 0.20467 0.22031 0.22037 0.22646 0.24770 0.24984 0.25102 0.25348 0.26177 0.26879 0.26960 0.27394 0.32433 0.35125 0.35240 0.35267 0.35279 0.35419 0.42150 0.42395 0.45831 0.46410 0.46504 0.48043 RFO step: Lambda=-9.82411636D-08. 1 2 0.00080305 0.00000022 0.00000028 0.00000022 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 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 3.51850 3.54450 3.53389 4.36138 3.46495 3.52455 2.67871 2.67780 2.66799 2.06877 2.66934 2.06758 2.67565 2.06954 2.67420 2.06954 2.07040 1.80203 1.79905 2.08806 2.08634 2.10637 2.08580 2.09041 2.10698 2.08440 2.08965 2.10913 2.09548 2.09021 2.09749 2.09681 2.08872 2.09765 2.09748 2.09274 2.09296 1.90337 1.88335 1.97972 1.89322 1.81504 1.98560 1.70027 1.44952 -1.76619 1.01724 3.08266 -1.14433 3.07138 -0.06786 0.00477 -3.13446 -3.06337 0.08234 0.00331 -3.13417 -0.00735 3.13912 3.13187 -0.00485 -0.00882 3.13770 3.12861 -0.00806 0.00188 -3.13927 3.13857 -0.00258 0.00629 -3.13575 -3.14026 0.00089 -0.00003 -0.00003 0.00008 -0.00006 0.00007 -0.00002 -0.00006 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00007 0.00021 0.00004 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 -0.00002 -0.00005 -0.00005 -0.00004 -0.00009 -0.00003 -0.00004 -0.00001 0.00003 0.00006 -0.00013 0.00008 -0.00006 0.00001 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00073 0.00088 0.00104 -0.00020 -0.00021 -0.00020 0.00001 0.00000 -0.00014 -0.00015 -0.00009 0.00013 0.00007 0.00029 0.00008 0.00001 0.00010 0.00003 0.00006 -0.00006 -0.00016 -0.00028 0.00005 0.00009 0.00011 0.00016 -0.00012 -0.00016 0.00000 -0.00004 -0.00006 -0.00016 0.00034 -0.00082 0.00035 0.00014 -0.00007 -0.00006 0.00002 -0.00002 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00008 -0.00006 -0.00015 0.00021 -0.00013 0.00002 0.00012 -0.00012 0.00009 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00018 -0.00002 0.00003 -0.00002 0.00007 -0.00022 -0.00077 -0.00022 -0.00016 -0.00056 -0.00029 -0.00037 -0.00018 -0.00028 -0.00023 -0.00033 0.00012 0.00007 0.00017 0.00013 0.00004 0.00001 0.00015 0.00011 0.00007 -0.00009 0.00012 -0.00004 0.00020 0.00006 0.00024 0.00010 -0.00025 -0.00012 -0.00009 0.00004 -0.00007 -0.00013 0.00041 -0.00061 0.00038 0.00010 -0.00014 -0.00013 -0.00004 -0.00007 0.00006 -0.00008 -0.00004 -0.00003 -0.00011 -0.00003 -0.00005 0.00005 0.00011 0.00000 -0.00028 0.00029 -0.00019 0.00003 0.00017 -0.00017 0.00012 0.00005 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00013 -0.00002 0.00004 -0.00003 0.00013 -0.00024 -0.00003 0.00066 0.00089 -0.00077 -0.00050 -0.00058 -0.00017 -0.00028 -0.00037 -0.00048 0.00003 0.00021 0.00024 0.00042 0.00013 0.00002 0.00024 0.00014 0.00013 -0.00014 -0.00005 -0.00033 0.00024 0.00015 0.00035 0.00026 -0.00037 -0.00028 -0.00009 -0.00001 3.51843 3.54437 3.53430 4.36077 3.46534 3.52464 2.67857 2.67767 2.66795 2.06870 2.66940 2.06751 2.67561 2.06952 2.67409 2.06952 2.07035 1.80207 1.79915 2.08806 2.08606 2.10666 2.08561 2.09043 2.10714 2.08422 2.08978 2.10918 2.09551 2.09023 2.09743 2.09679 2.08874 2.09765 2.09754 2.09272 2.09292 1.90350 1.88333 1.97976 1.89319 1.81518 1.98536 1.70024 1.45018 -1.76531 1.01648 3.08216 -1.14490 3.07121 -0.06814 0.00440 -3.13495 -3.06334 0.08254 0.00355 -3.13375 -0.00722 3.13914 3.13211 -0.00471 -0.00869 3.13755 3.12856 -0.00838 0.00212 -3.13912 3.13892 -0.00232 0.00591 -3.13603 -3.14035 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000025 0.002231 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 5 6 12 7 8 9 13 10 14 11 15 11 16 17 1.8619 1.8757 1.8701 2.3079 1.8336 1.8651 1.4175 1.417 1.4118 1.0947 1.4126 1.0941 1.4159 1.0952 1.4151 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 12 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 3 5 3 5 5 103.2487 103.0778 119.6373 119.5383 120.686 119.5076 119.7714 120.7208 119.4272 119.7284 120.844 120.0619 119.7604 120.177 120.1381 119.6749 120.1864 120.1766 119.9054 119.9179 109.055 107.9079 113.4296 108.4734 103.9944 113.7666 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 4 4 4 4 4 8 8 4 4 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 12 7 8 1 2 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 97.4185 83.0514 -101.1953 58.2837 176.6235 -65.565 175.977 -3.8881 0.2734 -179.5916 -175.5181 4.7176 0.1896 -179.5747 -0.421 179.8586 179.4427 -0.2777 -0.5055 179.7767 179.2561 -0.4617 0.1076 -179.8669 179.8269 -0.1476 0.3602 -179.6653 -179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.56389999999993 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.894226 0.000000 2.922969 2.896621 0.000000 3.547922 4.718381 3.597628 0.000000 2.993421 2.939141 2.995259 2.061364 0.000000 4.724111 5.401591 3.550316 1.782468 3.019514 0.000000 5.740481 5.821111 4.283203 2.758596 3.433532 1.394863 0.000000 5.066840 6.021627 3.602547 2.758179 4.078456 1.394748 2.415929 0.000000 6.851702 6.758478 4.945747 4.058825 4.688106 2.416002 1.394917 2.789759 0.000000 6.298110 6.932066 4.369660 4.058546 5.179182 2.415944 2.789775 1.394915 2.416052 0.000000 7.092395 7.263682 4.983433 4.572135 5.430953 2.789667 2.415947 2.416007 1.394818 1.394940 0.000000 1.785325 1.799131 1.787190 3.094730 1.832270 3.852022 4.560932 4.401106 5.594510 5.465095 5.985896 0.000000 5.904530 5.730489 4.738532 2.917940 3.211731 2.169381 1.087084 3.410093 2.140221 3.876609 3.391630 4.659958 0.000000 4.662911 6.079713 3.574007 2.911654 4.348951 2.166142 3.408266 1.087287 3.876912 2.143798 3.394121 4.365963 4.321553 0.000000 7.710339 7.319305 5.757902 4.912945 5.317626 3.400367 2.154352 3.875883 1.086126 3.400219 2.153960 6.337617 2.459105 4.963024 0.000000 6.818323 7.601182 4.857391 4.912374 6.073389 3.400132 3.875756 2.154195 3.400112 1.085981 2.154024 6.132337 4.962568 2.464291 4.296933 0.000000 8.087551 8.133618 5.814445 5.658216 6.452873 3.875748 3.400174 3.400225 2.154047 2.154140 1.086081 6.943747 4.284728 4.288068 2.480688 2.480827 0.000000 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-0.77494 0.59163 -0.73655 -0.07083 0.45768 -0.35830 0.85958 0.15334 0.29683 -0.09235 0.32477 -0.71462 -0.22456 0.67072 0.24542 1.07182 -0.34617 0.31789 2.49824 0.02104 3.52372 -0.29287 -2.31202 -0.03570 -0.00369 -0.01119 0.02324 -0.00431 -0.00305 0.01375 0.01630 -0.02537 0.00411 -0.01577 -0.02125 -0.02788 -0.03774 -0.02169 0.00793 -0.07471 0.02504 -0.02862 0.01665 -0.08364 -0.01875 -0.15203 -0.00789 0.01115 -0.00145 -0.03159 0.00273 -0.01441 0.00475 -0.00496 0.00405 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 0.74387 1.22397 0.97465 1.01146 1.09260 0.89406 1.79765 1.80325 1.78661 0.22759 0.22698 0.22854 0.86047 0.93342 0.71903 0.81099 0.92667 0.55165 0.74388 1.22396 0.97483 1.01119 1.09506 0.89776 1.79244 1.80299 1.79173 0.22808 0.22708 0.22810 0.79328 0.92901 0.78460 0.69838 0.93300 0.66871 0.74387 1.22397 0.97474 1.01122 1.09308 0.89429 1.79527 1.78973 1.80248 0.22756 0.22836 0.22700 0.83216 0.75821 0.92384 0.74171 0.63322 0.91284 0.74112 1.22722 0.97919 1.00644 1.08532 0.95068 1.79123 1.80879 1.79509 0.21117 0.20890 0.21111 0.61793 0.83686 0.65729 0.34526 0.82927 0.58559 0.74117 1.22715 0.97979 1.00665 1.09660 0.86945 1.79869 1.79530 1.79981 0.21036 0.21180 0.20990 0.70756 0.65479 0.72365 0.58812 0.48641 0.65296 1.17435 0.81401 0.74595 0.58388 0.83735 0.89857 0.88083 0.07321 0.07222 0.13872 1.17438 0.81404 0.75834 0.49593 0.86406 0.90575 0.85390 0.02524 0.21841 0.05855 1.17439 0.81404 0.75911 0.50904 0.87714 0.87022 0.87463 0.07056 0.05434 0.22643 1.17439 0.81413 0.75883 0.49973 0.86850 0.88618 0.86960 0.09058 0.05931 0.19203 1.17439 0.81414 0.75871 0.49702 0.86457 0.90294 0.85731 0.07303 0.17934 0.08704 1.17440 0.81414 0.75938 0.51109 0.88146 0.88340 0.85464 0.18081 0.06112 0.10736 1.17466 0.81372 0.70588 0.99795 0.82470 0.86542 0.80322 0.22515 0.24405 0.22341 0.51710 0.22613 0.51706 0.21884 0.51898 0.24033 0.51898 0.23905 0.51937 0.23911 -2.9855 0.6153 -0.4913 3.0876 -101.8001 -103.2591 -103.9292 -2.4010 2.8318 4.0880 1.1960 -0.2630 -0.9331 -2.4010 2.8318 4.0880 -252.1299 16.8401 -6.6508 -87.7644 16.4647 -19.6670 -77.4197 5.7469 -4.1039 -6.5867 -3901.2952 -773.3000 -707.1869 -73.7861 85.6673 -35.2812 45.0574 37.7757 40.3590 -780.4077 -739.4740 -245.9412 22.9995 11.0656 -2.6113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.56389999999993 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.043872 0.000000 3.017461 3.039426 0.000000 3.703609 4.960439 3.829583 0.000000 3.115599 2.947669 3.128425 2.307944 0.000000 5.018568 5.750371 3.952200 1.833575 3.260102 0.000000 6.212147 6.536918 5.062015 2.818140 3.908965 1.417514 0.000000 5.241148 6.106420 3.666681 2.816354 4.124634 1.417030 2.463228 0.000000 7.366522 7.521257 5.776907 4.132122 5.127247 2.444195 1.411842 2.836083 0.000000 6.574435 7.158012 4.614517 4.130626 5.296850 2.443390 2.834471 1.412556 2.453911 0.000000 7.522380 7.799319 5.587069 4.650605 5.716154 2.819320 2.449653 2.450547 1.415891 1.415126 0.000000 1.861908 1.875670 1.870055 3.279218 1.865110 4.152941 5.162802 4.460810 6.218684 5.656554 6.430175 0.000000 6.401155 6.610210 5.616807 2.940301 3.820613 2.179197 1.094745 3.450965 2.184245 3.929137 3.446475 5.368632 0.000000 4.614685 5.827637 3.157845 2.937075 4.194429 2.177778 3.450159 1.094118 3.930105 2.185675 3.447208 4.101234 4.347406 0.000000 8.302094 8.265950 6.736082 4.991532 5.846547 3.437032 2.174313 3.931238 1.095155 3.446667 2.182435 7.087431 2.514728 5.025254 0.000000 7.023402 7.671351 4.892736 4.989082 6.108019 3.435833 3.929625 2.174033 3.446852 1.095155 2.181847 6.195073 5.024281 2.515741 4.352557 0.000000 8.548242 8.711790 6.446457 5.745955 6.747268 3.914927 3.441163 3.441984 2.179891 2.179337 1.095607 7.415814 4.351870 4.352751 2.512636 2.512233 0.000000 0.9169550 0.2658787 0.2547380 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= 156 156 156 157 157 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 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= 5253 NPrTT= 24133 LenC2= 4396 LenP2D= 13124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.19D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2445.00475524234 -2444.03149840720 0.973256835144 -2445.14488629330 -1.113387886106 -2445.17401944285 -0.029133149547 -2445.21045448266 -0.036435039810 -2445.21279514686 -0.002340664194 -2445.21468616953 -0.001891022678 -2445.21483098916 -0.000144819624 -2445.21486976537 -0.000038776210 -2445.21487129841 -0.000001533047 -2445.21507968575 -0.000208387332 -2445.21508035587 -0.000000670120 -2445.21508006182 0.000000294047 -2445.21508047421 -0.000000412388 -2445.21508047779 -0.000000003584 -2445.21508047824 -0.000000000449 -2445.21508047826 -0.000000000015 -2445.21508047823 0.000000000022 -2445.21508048 18 2.438933300710e+03 -8.270747130497e+03 2.149614948247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248064. IVT= 107664 IEndB= 107664 NGot= 4160749568 MDV= 4055001525 LenX= 4055001525 LenY= 4054972184 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17457827e+00 2.42089954e-01 -1.93286181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 16 16 6 6 6 6 6 6 6 1 1 1 1 1 0.014429160 0.005569519 0.033008347 0.018448617 -0.007828610 -0.024502479 -0.021995212 0.028691799 -0.002682688 -0.019795473 -0.007610567 0.061272993 0.033086584 -0.029157482 -0.053310860 -0.006651283 0.004441613 -0.007269165 -0.002044124 -0.012182077 -0.007624474 0.003761826 0.008464312 0.012880365 -0.003896255 -0.004813486 -0.007719423 -0.005563021 0.007579342 0.003690054 -0.010414703 0.006388329 -0.005025192 0.000429650 -0.000983908 -0.000905058 0.004416637 -0.004647852 -0.000496358 0.004920022 0.001078383 0.003502892 -0.002407652 -0.003279578 -0.004667021 -0.001564573 0.005442059 0.002664838 -0.005160198 0.002848204 -0.002816772 0.061272993 0.016444153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2445.24101900693 -2445.24103454170 -0.000015534775 -2445.24103431851 0.000000223196 -2445.24103471689 -0.000000398386 -2445.24103473916 -0.000000022271 -2445.24103474322 -0.000000004060 -2445.24103474357 -0.000000000350 -2445.24103474353 0.000000000042 -2445.24103474355 -0.000000000017 -2445.24103474 9 2.437796245935e+03 -8.159942723884e+03 2.095101819069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248064. IVT= 107664 IEndB= 107664 NGot= 4160749568 MDV= 4055001525 LenX= 4055001525 LenY= 4054972184 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 0.74388 1.22395 0.97489 1.01157 1.09581 0.90293 1.79883 1.80322 1.78426 0.22774 0.22723 0.22912 0.87234 0.93019 0.68406 0.86444 0.94282 0.55876 0.74389 1.22394 0.97502 1.01139 1.09815 0.90433 1.79102 1.80278 1.79227 0.22855 0.22739 0.22832 0.77056 0.92284 0.78802 0.70499 0.94615 0.72051 0.74388 1.22395 0.97490 1.01145 1.09475 0.90387 1.79637 1.78680 1.80318 0.22781 0.22900 0.22728 0.84179 0.71554 0.92900 0.81088 0.62208 0.94904 0.74117 1.22715 0.98020 1.00644 1.09367 0.94376 1.78941 1.80794 1.79404 0.21245 0.20964 0.21249 0.57790 0.81813 0.62446 0.37597 0.84192 0.64818 0.74121 1.22709 0.98068 1.00666 1.10728 0.87460 1.79637 1.79674 1.79719 0.21175 0.21167 0.21172 0.66173 0.67093 0.66888 0.59741 0.53484 0.67958 1.17446 0.81406 0.74605 0.61027 0.81930 0.89969 0.84468 0.07579 0.05331 0.17353 1.17444 0.81406 0.76053 0.52273 0.86830 0.92318 0.80324 -0.00212 0.21127 0.12053 1.17445 0.81405 0.76198 0.52400 0.88908 0.88478 0.81950 0.06745 0.03353 0.22608 1.17443 0.81417 0.75879 0.51296 0.88130 0.89677 0.82428 0.09848 0.03535 0.20711 1.17443 0.81416 0.75873 0.51405 0.87127 0.91769 0.81387 0.03339 0.16577 0.14281 1.17445 0.81417 0.76044 0.52870 0.89287 0.89331 0.80590 0.16174 0.03188 0.15304 1.17497 0.81368 0.71990 0.97078 0.77947 0.81394 0.76202 0.21153 0.22384 0.21174 0.51271 0.22819 0.51195 0.22232 0.51438 0.24764 0.51437 0.24679 0.51465 0.24762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S S C C C C C C C H H H H H 0.123957 0.119877 0.108429 0.095083 0.223648 -0.211127 -0.196162 -0.194902 -0.203642 -0.206170 -0.216496 -0.681878 0.259101 0.265728 0.237981 0.238837 0.237736 0.00000 -1.51041642e+00 1.39703310e-01 -2.38293712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8391 0.3551 -0.6057 3.9028 -100.7762 -102.2369 -105.5456 -2.0873 2.9736 3.7873 2.0767 0.6160 -2.6927 -2.0873 2.9736 3.7873 -306.2305 4.0732 -13.6891 -103.7041 6.3086 -27.6680 -84.7861 -1.5306 -7.3725 -7.3385 -4534.7424 -865.4322 -655.0050 -155.4680 24.0393 -125.0902 33.3522 -35.8098 14.8634 -905.1995 -851.2675 -254.0971 15.2437 -9.7292 -32.5258 0 -2445.2410347 5.365E-9 4.78E-5 1.5439759,0.4579892,-2.0019652,-1.5518607,2.2107813,2.8157764 C01 [X(C7H5Cl3S2)] -1.5104164 0.1397033 -0.2382937 @ -0.000018920 0.000013542 -0.000021809 -0.000022842 0.000003082 0.000014596 -0.000055762 0.000060181 -0.000013645 0.000102313 -0.000013972 0.000000530 -0.000047616 0.000026239 0.000061468 -0.000191149 0.000056437 -0.000078434 0.000035972 -0.000039180 0.000016297 0.000103184 -0.000026030 0.000049331 0.000012613 0.000013129 0.000020772 -0.000044466 0.000000125 -0.000056180 0.000021861 -0.000001471 0.000022975 0.000098671 -0.000094325 -0.000007388 0.000007359 0.000020740 0.000014317 -0.000010220 0.000001959 -0.000027383 0.000003495 0.000001614 0.000008752 -0.000002293 -0.000007662 -0.000010775 0.000007801 -0.000014408 0.000006576 254.56389999999993 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000040515 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.56389999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23705.inp" -scrdir="/scratch/" chk=000040515-Freq.chk nprocshared=8 mem=31GB #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 000040515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 32 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000231 0.000066 0.067138 0.019716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.8035984222 170 368 170 65 65 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 0 254.56389999999993 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.043873 0.000000 3.017461 3.039427 0.000000 3.703610 4.960439 3.829584 0.000000 3.115599 2.947670 3.128426 2.307944 0.000000 5.018568 5.750372 3.952201 1.833575 3.260102 0.000000 6.212147 6.536919 5.062015 2.818139 3.908965 1.417514 0.000000 5.241148 6.106420 3.666681 2.816354 4.124634 1.417029 2.463227 0.000000 7.366522 7.521257 5.776908 4.132121 5.127247 2.444195 1.411842 2.836083 0.000000 6.574434 7.158012 4.614517 4.130626 5.296850 2.443389 2.834471 1.412555 2.453911 0.000000 7.522379 7.799319 5.587070 4.650605 5.716153 2.819320 2.449653 2.450546 1.415890 1.415126 0.000000 1.861909 1.875670 1.870055 3.279218 1.865111 4.152941 5.162802 4.460810 6.218684 5.656553 6.430174 0.000000 6.401154 6.610210 5.616807 2.940300 3.820612 2.179197 1.094746 3.450965 2.184246 3.929137 3.446476 5.368632 0.000000 4.614684 5.827637 3.157845 2.937075 4.194429 2.177778 3.450159 1.094119 3.930105 2.185675 3.447208 4.101234 4.347406 0.000000 8.302094 8.265951 6.736083 4.991531 5.846546 3.437032 2.174313 3.931238 1.095155 3.446667 2.182435 7.087431 2.514728 5.025254 0.000000 7.023402 7.671352 4.892736 4.989082 6.108019 3.435833 3.929625 2.174032 3.446852 1.095156 2.181847 6.195073 5.024281 2.515741 4.352556 0.000000 8.548242 8.711791 6.446458 5.745954 6.747268 3.914927 3.441164 3.441985 2.179891 2.179338 1.095607 7.415814 4.351870 4.352752 2.512636 2.512233 0.000000 C7H5Cl3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.56389999999993 AuxInfo=1/0/N:11,9,10,7,8,6,12,1,2,3,4,5/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClSSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s9s10;s1s2s3s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.9169550 0.2658787 0.2547380 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= 5253 NPrTT= 24133 LenC2= 4396 LenP2D= 13124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.19D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2445.04312722205 -2444.04652198784 0.996605234210 -2444.96653837843 -0.920016390590 -2445.19291223900 -0.226373860568 -2445.22318867354 -0.030276434542 -2445.23756827680 -0.014379603255 -2445.24058112470 -0.003012847899 -2445.24081834501 -0.000237220315 -2445.24091721749 -0.000098872480 -2445.24092721655 -0.000009999061 -2445.24108590046 -0.000158683912 -2445.24108603761 -0.000000137147 -2445.24108591629 0.000000121324 -2445.24108616514 -0.000000248854 -2445.24108617742 -0.000000012280 -2445.24108617753 -0.000000000111 -2445.24108617755 -0.000000000017 -2445.24108617758 -0.000000000036 -2445.24108618 18 2.437795911130e+03 -8.159942048890e+03 2.095101453160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248336. IVT= 107936 IEndB= 107936 NGot= 4160749568 MDV= 4055001253 LenX= 4055001253 LenY= 4054971912 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= 14535 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108145850. 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= 14535 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= 1.26D-14 1.85D-09 XBig12= 5.95D+02 1.28D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.26D-14 1.85D-09 XBig12= 1.07D+02 2.10D+00. 51 vectors produced by pass 2 Test12= 1.26D-14 1.85D-09 XBig12= 1.90D+00 2.29D-01. 51 vectors produced by pass 3 Test12= 1.26D-14 1.85D-09 XBig12= 3.22D-03 7.54D-03. 48 vectors produced by pass 4 Test12= 1.26D-14 1.85D-09 XBig12= 3.94D-06 2.38D-04. 14 vectors produced by pass 5 Test12= 1.26D-14 1.85D-09 XBig12= 8.87D-10 2.99D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.85D-09 XBig12= 1.35D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.801 -13.666 120.787 0.412 7.564 110.884 411.348 -35.915 258.221 -27.326 21.607 252.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438S Sun May 7 03:38:02 2017 -100.73360 -100.72749 -100.72719 -88.14007 -88.12973 -10.09500 -9.95988 -9.93516 -9.93425 -9.93387 -9.93156 -9.93099 -9.21199 -9.20613 -9.20580 -7.73892 -7.72866 -7.03875 -7.03278 -7.03261 -7.02394 -7.02329 -7.01802 -7.01754 -7.01753 -7.01720 -5.76315 -5.75880 -5.75339 -5.74753 -5.74668 -5.73667 -0.86421 -0.80652 -0.77125 -0.76669 -0.74378 -0.70292 -0.70078 -0.64407 -0.57036 -0.55921 -0.53959 -0.48198 -0.44179 -0.43309 -0.42945 -0.42537 -0.41742 -0.39887 -0.38201 -0.36171 -0.33362 -0.32856 -0.31934 -0.31037 -0.30675 -0.29553 -0.28739 -0.28302 -0.27111 -0.25182 -0.25043 -0.23934 -0.23405 -0.13883 -0.11051 -0.06221 -0.05846 -0.05070 -0.04493 -0.01585 0.00652 0.07508 0.10100 0.11435 0.12191 0.13434 0.13864 0.18597 0.19757 0.23883 0.25081 0.25654 0.27594 0.29128 0.30419 0.30769 0.31621 0.32193 0.33021 0.34206 0.35520 0.36824 0.37875 0.38781 0.39047 0.39394 0.41067 0.41956 0.43815 0.44803 0.46260 0.49338 0.54211 0.55964 0.56205 0.57089 0.58072 0.58866 0.59691 0.60709 0.61513 0.63758 0.64130 0.65176 0.66435 0.68495 0.71302 0.72712 0.73452 0.75086 0.76508 0.81282 0.85478 0.88750 0.89703 0.92106 0.92235 0.93135 0.96129 0.98884 0.99989 1.09491 1.13522 1.21939 1.28512 1.46377 5.06504 5.09238 5.10758 5.12312 5.15044 5.16633 5.83467 5.83707 5.84923 5.86154 5.88094 5.88482 5.89093 5.89309 5.92273 7.24970 7.36735 8.50531 8.66325 8.68316 22.25632 22.38429 22.50004 22.52550 22.60856 22.63452 22.74503 191.47501 191.60143 217.35678 217.53752 217.56071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S S C C C C C C C H H H H H 0.123962 0.119886 0.108419 0.095179 0.223652 -0.211345 -0.196145 -0.194788 -0.203652 -0.206208 -0.216491 -0.681887 0.259122 0.265724 0.237985 0.238857 0.237731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S S C C C C C C C 0.123962 0.119886 0.108419 0.095179 0.223652 -0.211345 0.062976 0.070936 0.034333 0.032649 0.021240 -0.681887 0.00000 -1.49958584e+00 2.79331258e-01 -1.74319411e-01 2.18800613e+02 -1.36661975e+01 1.20786905e+02 4.12440276e-01 7.56354059e+00 1.10883943e+02 0.0012 0.0018 0.0034 3.9237 4.6565 10.3397 24.2700 32.1826 54.7341 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 22.6436 31.9892 54.6907 81.3120 95.4950 168.4252 197.8605 230.4122 270.2223 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