Gaussian 09 GINC-KIMIK2024 CBGUSER 000040514 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 290.0168999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20750.inp" -scrdir="/scratch/" chk=000040514.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 000040514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 32 32 12 12 12 12 12 12 12 1 1 1 1 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 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 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 6 7 13 8 9 10 14 11 15 12 16 12 17 1.7208 1.7855 1.7991 1.7871 2.0613 1.7825 1.8323 1.3948 1.3949 1.3949 1.0872 1.3949 1.0873 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 3 4 6 4 6 6 103.3038 105.1214 120.0114 119.9861 120.0024 119.9968 121.3623 118.6389 119.998 121.041 118.961 119.9997 119.199 120.8012 119.999 119.1997 120.8013 119.9945 120.0014 120.0041 107.6925 109.807 111.664 107.7426 108.0615 111.696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 5 5 5 5 5 9 9 5 5 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 7 7 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 8 9 2 3 4 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 89.9992 60.0004 -120.0179 59.9996 178.2608 -63.398 179.9909 0.5177 0.0091 -179.4641 -179.9808 0.0035 0.001 179.9853 -0.013 -179.8987 179.4745 -0.4112 -0.0072 -179.9853 -179.9918 0.0301 179.9997 0.0067 -0.1165 179.8906 -179.9896 0.0033 -0.0119 179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6105 NPrTT= 27774 LenC2= 4967 LenP2D= 14678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00527 0.01008 0.01975 0.02118 0.02155 0.02156 0.02157 0.02158 0.02171 0.02221 0.02300 0.03239 0.09700 0.14395 0.14804 0.15995 0.16003 0.16027 0.16110 0.16764 0.22032 0.22151 0.23159 0.24462 0.24877 0.25007 0.25114 0.25411 0.25629 0.26518 0.26972 0.27213 0.27609 0.31206 0.32895 0.35149 0.35161 0.35215 0.35396 0.42288 0.42506 0.46140 0.46476 0.46701 0.48310 RFO step: Lambda=-7.12491873D-07. 1 2 3 0.00302805 0.00000350 0.00000000 0.00000392 0.00000342 0.00000342 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 3.43379 3.51503 3.54075 3.53336 4.36624 3.45732 3.52535 2.67936 2.67862 2.66619 2.06797 2.66728 2.06668 2.66592 2.06627 2.66485 2.06650 1.80177 1.79663 2.09071 2.09034 2.09970 2.09594 2.09324 2.09400 2.09474 2.09258 2.09586 2.07121 2.10759 2.10438 2.07231 2.10605 2.10481 2.07428 2.07646 2.13244 1.90568 1.88415 1.97936 1.89349 1.81383 1.98395 1.69251 1.45994 -1.75635 1.00698 3.07423 -1.15403 3.07204 -0.06652 0.00554 -3.13301 -3.06517 0.07994 0.00134 -3.13674 -0.00649 3.13977 3.13207 -0.00487 -0.00702 3.13871 3.13105 -0.00640 -3.14018 0.00067 -0.00324 3.13761 -3.13624 0.00610 0.00122 -3.13963 0.00005 0.00012 0.00015 0.00028 0.00001 0.00013 0.00014 -0.00005 -0.00012 -0.00004 -0.00004 0.00005 -0.00002 0.00002 -0.00003 -0.00006 -0.00003 -0.00009 0.00004 0.00012 -0.00021 0.00009 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00012 -0.00011 0.00005 0.00009 0.00000 0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00044 0.00042 0.00033 0.00021 -0.00041 0.00051 0.00085 -0.00002 -0.00008 0.00001 0.00000 0.00008 0.00006 0.00006 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00065 -0.00079 0.00020 -0.00012 0.00006 0.00006 -0.00012 0.00004 0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00007 0.00007 0.00032 -0.00004 -0.00017 0.00046 -0.00014 -0.00038 0.00002 0.00051 0.00167 0.00148 0.00169 0.00197 0.00037 0.00040 -0.00078 -0.00075 -0.00014 0.00030 0.00104 0.00149 0.00001 0.00019 -0.00002 0.00015 -0.00053 -0.00022 -0.00097 -0.00067 0.00006 0.00051 -0.00012 0.00034 0.00020 -0.00025 -0.00010 -0.00056 -0.00021 0.00018 0.00029 0.00098 0.00042 0.00024 0.00023 -0.00011 -0.00015 -0.00010 -0.00009 0.00001 -0.00012 0.00001 -0.00007 -0.00009 -0.00006 0.00009 0.00077 -0.00028 0.00007 0.00017 -0.00013 -0.00011 0.00024 -0.00010 0.00003 0.00007 0.00009 0.00002 -0.00011 0.00004 0.00012 -0.00016 0.00010 -0.00003 -0.00007 -0.00034 -0.00004 0.00034 -0.00052 0.00024 0.00025 -0.00213 0.00220 0.00159 0.00039 0.00031 -0.00004 0.00011 -0.00050 0.00073 0.00012 -0.00035 0.00012 -0.00098 -0.00051 -0.00022 -0.00024 0.00040 0.00038 0.00071 0.00011 0.00024 -0.00036 0.00069 -0.00004 0.00071 -0.00003 -0.00094 -0.00020 -0.00034 0.00040 0.00023 0.00060 0.00062 0.00119 0.00001 0.00075 0.00109 -0.00013 -0.00023 -0.00010 -0.00009 0.00009 -0.00007 0.00007 -0.00007 -0.00012 -0.00007 0.00007 0.00082 0.00037 -0.00071 0.00038 -0.00025 -0.00005 0.00030 -0.00022 0.00008 0.00014 0.00007 0.00008 -0.00015 0.00002 0.00017 -0.00019 0.00010 -0.00010 0.00000 -0.00002 -0.00008 0.00018 -0.00005 0.00009 -0.00013 -0.00211 0.00271 0.00327 0.00187 0.00200 0.00193 0.00047 -0.00011 -0.00004 -0.00062 -0.00050 0.00042 0.00006 0.00098 -0.00021 -0.00005 0.00037 0.00053 0.00018 -0.00011 -0.00074 -0.00103 0.00075 0.00047 0.00059 0.00031 -0.00073 -0.00045 -0.00044 -0.00016 3.43402 3.51563 3.54137 3.53456 4.36625 3.45807 3.52644 2.67922 2.67839 2.66609 2.06788 2.66738 2.06662 2.66599 2.06620 2.66473 2.06643 1.80184 1.79745 2.09108 2.08963 2.10008 2.09569 2.09319 2.09431 2.09451 2.09266 2.09600 2.07128 2.10767 2.10423 2.07233 2.10622 2.10463 2.07438 2.07636 2.13244 1.90566 1.88407 1.97954 1.89344 1.81392 1.98382 1.69041 1.46265 -1.75308 1.00885 3.07623 -1.15210 3.07251 -0.06663 0.00550 -3.13364 -3.06567 0.08035 0.00140 -3.13576 -0.00670 3.13971 3.13243 -0.00434 -0.00684 3.13861 3.13031 -0.00742 -3.13943 0.00114 -0.00266 3.13792 -3.13697 0.00565 0.00077 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000067 0.008159 0.003030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.385630e-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 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 6 7 13 8 9 10 14 11 15 12 16 12 17 1.8171 1.8601 1.8737 1.8698 2.3105 1.8295 1.8655 1.4179 1.4175 1.4109 1.0943 1.4115 1.0936 1.4107 1.0934 1.4102 1.0935 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 6 5 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 3 4 6 4 6 6 103.2338 102.9393 119.7889 119.7676 120.304 120.0884 119.9338 119.9776 120.0196 119.8962 120.0839 118.6714 120.7561 120.572 118.7346 120.668 120.597 118.8476 118.9724 122.18 109.1874 107.9537 113.4089 108.4892 103.9246 113.6718 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001 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 7 6 6 5 5 5 5 5 9 9 5 5 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 7 7 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 13 8 9 2 3 4 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 96.9739 83.6483 -100.6312 57.6957 176.1406 -66.1211 176.0149 -3.8111 0.3177 -179.5083 -175.6212 4.58 0.0769 -179.7218 -0.3717 179.8954 179.4541 -0.2788 -0.4024 179.8351 179.396 -0.3666 -179.9192 0.0382 -0.1858 179.7716 -179.6931 0.3496 0.0696 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 0 290.0168999999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.678886 0.000000 8.663964 2.894337 0.000000 6.335413 2.922967 2.896550 0.000000 6.292938 3.547858 4.718327 3.597644 0.000000 7.058709 2.993448 2.939124 2.995330 2.061349 0.000000 4.510481 4.724068 5.401501 3.550356 1.782457 3.019489 0.000000 3.999860 5.740428 5.820995 4.283224 2.758581 3.433497 1.394826 0.000000 3.999838 5.066867 6.021626 3.602601 2.758314 4.078585 1.394920 2.416020 0.000000 2.703070 6.851599 6.758279 4.945673 4.058806 4.688047 2.415961 1.394931 2.789734 0.000000 2.703086 6.298129 6.931977 4.369679 4.058639 5.179233 2.416048 2.789802 1.394920 2.415952 0.000000 1.720777 7.092297 7.263492 4.983342 4.572161 5.430940 2.789704 2.416034 2.415935 1.394868 1.394775 0.000000 7.519120 1.785452 1.799132 1.787051 3.094707 1.832330 3.851934 4.560823 4.401087 5.594314 5.465002 5.985698 0.000000 4.843497 5.904276 5.730145 4.738403 2.917780 3.211443 2.169309 1.087169 3.410218 2.140438 3.876724 3.391876 4.659656 0.000000 4.847065 4.662803 6.079636 3.574048 2.911533 4.348895 2.166111 3.408219 1.087256 3.876861 2.143987 3.394124 4.365845 4.321475 0.000000 2.866310 7.703663 7.311216 5.754790 4.904959 5.307391 3.395616 2.146390 3.876703 1.087046 3.406380 2.163374 6.330363 2.446322 4.963873 0.000000 2.866349 6.807306 7.594706 4.850043 4.904622 6.067444 3.395636 3.876690 2.146321 3.406319 1.086964 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97438 1.00993 1.08937 0.92295 1.78777 1.79771 1.80339 0.22804 0.22761 0.22684 0.73843 0.86070 0.93650 0.62350 0.84840 0.94291 0.74387 1.22397 0.97467 1.01145 1.09284 0.89414 1.79647 1.80126 1.78975 0.22769 0.22715 0.22826 0.84546 0.90799 0.75944 0.78358 0.88005 0.62333 0.74388 1.22396 0.97485 1.01117 1.09544 0.89770 1.79418 1.79848 1.79447 0.22790 0.22752 0.22782 0.81589 0.87093 0.82000 0.73354 0.83635 0.72653 0.74387 1.22397 0.97474 1.01122 1.09310 0.89434 1.79341 1.79241 1.80167 0.22774 0.22812 0.22705 0.80808 0.79253 0.91371 0.70014 0.69745 0.88985 0.74112 1.22722 0.97921 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-1.1183 -0.0744 2.7384 -164.8244 15.2819 -10.9479 -59.1178 7.1468 -0.1983 -71.0712 8.1465 -1.0661 -9.3248 -5983.5466 -1009.2527 -664.8390 -60.6114 1.6299 -46.7354 19.9302 -2.4265 27.0412 -1156.7634 -1049.7771 -276.5034 0.4662 7.0859 -16.6963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0168999999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.179593 0.000000 9.308392 3.043262 0.000000 7.002989 3.016631 3.037889 0.000000 6.442645 3.690848 4.957875 3.834166 0.000000 7.412009 3.114053 2.945033 3.126857 2.310515 0.000000 4.615677 4.993584 5.745640 3.942320 1.829534 3.259002 0.000000 4.097990 6.196746 6.543632 5.052927 2.816904 3.916842 1.417854 0.000000 4.099786 5.208291 6.094248 3.649263 2.816285 4.119580 1.417465 2.459210 0.000000 2.786685 7.350633 7.528718 5.767496 4.133330 5.133793 2.450854 1.410888 2.840426 0.000000 2.787976 6.537750 7.145265 4.587413 4.132657 5.294086 2.450170 2.839049 1.411465 2.469381 0.000000 1.817084 7.471601 7.775605 5.547398 4.625918 5.693339 2.798595 2.427083 2.427888 1.410743 1.410180 0.000000 8.044235 1.860074 1.873683 1.869775 3.278572 1.865536 4.143413 5.161694 4.444271 6.217462 5.637623 6.396501 0.000000 4.961689 6.400469 6.629507 5.617645 2.944277 3.839549 2.180901 1.094322 3.449045 2.175101 3.933325 3.423141 5.379990 0.000000 4.964040 4.580449 5.812817 3.143162 2.943010 4.191252 2.179585 3.448223 1.093642 3.934025 2.176198 3.423700 4.084493 4.349497 0.000000 2.916973 8.294205 8.283398 6.728988 4.998650 5.862728 3.446808 2.182658 3.933784 1.093422 3.456176 2.180573 7.093847 2.516855 5.027399 0.000000 2.919866 6.991273 7.659815 4.870580 4.997416 6.107940 3.445814 3.932533 2.182345 3.456551 1.093543 2.180431 6.179737 5.026817 2.517461 4.353622 0.000000 0.8042282 0.1671308 0.1590938 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= 170 170 170 170 170 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 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= 6105 NPrTT= 27774 LenC2= 4893 LenP2D= 14331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 169 169 170 170 170 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2904.36708992096 -2903.65280920123 0.714280719731 -2904.51738299322 -0.864573791995 -2904.53953536656 -0.022152373336 -2904.58748564373 -0.047950277172 -2904.58984817585 -0.002362532117 -2904.59056281309 -0.000714637242 -2904.59076684573 -0.000204032639 -2904.59078089876 -0.000014053032 -2904.59078387208 -0.000002973318 -2904.59090457419 -0.000120702107 -2904.59090472940 -0.000000155214 -2904.59090457972 0.000000149682 -2904.59090498600 -0.000000406283 -2904.59090499719 -0.000000011189 -2904.59090499760 -0.000000000403 -2904.59090499761 -0.000000000010 -2904.59090499760 0.000000000003 -2904.59090500 18 2.897190952124e+03 -9.790071660765e+03 2.537451216540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626248. IVT= 124604 IEndB= 124604 NGot= 939524096 MDV= 788167357 LenX= 788167357 LenY= 788132320 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96886620e-01 1.08689179e-01 -5.43731039e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 16 16 6 6 6 6 6 6 6 1 1 1 1 -0.037767694 -0.021517782 0.005063209 0.016103772 0.011049929 -0.030504933 0.016882817 -0.007835008 0.025256727 -0.024344510 -0.023585639 -0.013276549 -0.015555996 0.040281484 -0.048645504 0.031445092 -0.006537855 0.061589034 -0.004327173 -0.005290529 0.003084739 -0.003112459 0.004355227 0.009123947 0.002126441 -0.000447817 -0.010969143 -0.002993796 0.002387165 0.012749943 -0.004164213 -0.004587735 -0.011421521 0.023767755 0.012904712 -0.003854107 0.001022358 0.000194392 0.001211522 0.003640032 0.002664138 0.002996185 0.004032707 -0.000126206 -0.003314302 -0.003656126 -0.000774664 0.003910346 -0.003099005 -0.003133811 -0.002999592 0.061589034 0.017764595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2904.61992768954 -2904.62003341920 -0.000105729663 -2904.62002809327 0.000005325928 -2904.62003545638 -0.000007363104 -2904.62020934899 -0.000173892611 -2904.62020947080 -0.000000121807 -2904.62020921351 0.000000257282 -2904.62020964199 -0.000000428478 -2904.62020965643 -0.000000014442 -2904.62020965655 -0.000000000119 -2904.62020965668 -0.000000000131 -2904.62020965672 -0.000000000034 -2904.62020965673 -0.000000000014 -2904.62020966 13 2.895944014091e+03 -9.661655591429e+03 2.474162493329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626248. IVT= 124604 IEndB= 124604 NGot= 939524096 MDV= 788167357 LenX= 788167357 LenY= 788132320 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V V V V -100.738129 -100.732142 -100.731789 -100.724046 -88.145389 -88.136552 -10.099544 -9.996076 -9.969676 -9.949116 -9.948132 -9.947310 -9.946728 -9.216514 -9.210793 -9.210405 -9.203038 -7.744215 -7.735473 -7.043289 -7.037438 -7.037229 -7.028838 -7.028457 -7.027782 -7.022694 -7.022195 -7.022115 -7.021785 -7.015198 -7.014541 -5.768457 -5.764114 -5.760102 -5.754472 -5.751952 -5.743438 -0.869317 -0.837103 -0.794065 -0.775955 -0.771438 -0.743810 -0.718177 -0.703175 -0.644339 -0.590415 -0.564058 -0.547293 -0.483216 -0.452457 -0.446468 -0.438478 -0.435947 -0.425771 -0.414881 -0.394025 -0.381315 -0.352528 -0.349010 -0.336990 -0.317283 -0.313858 -0.304246 -0.298363 -0.292374 -0.288479 -0.286948 -0.275544 -0.265247 -0.249623 -0.242979 -0.240388 -0.145300 -0.114664 -0.075730 -0.067656 -0.055624 -0.049744 -0.033601 -0.020822 0.000797 0.062733 0.092939 0.121441 0.125243 0.138858 0.175501 0.185852 0.189225 0.246217 0.267845 0.278686 0.284253 0.299072 0.303553 0.311488 0.312149 0.316535 0.332598 0.352084 0.367228 0.371232 0.374999 0.376500 0.382871 0.389806 0.405550 0.414985 0.448938 0.457122 0.480081 0.496627 0.537375 0.555696 0.567122 0.567861 0.581322 0.584301 0.597022 0.601107 0.619447 0.630187 0.640493 0.647285 0.669689 0.671602 0.693061 0.707328 0.720284 0.725402 0.741624 0.760962 0.776357 0.812658 0.842514 0.881021 0.905497 0.916536 0.919061 0.931445 0.957187 0.970479 1.008281 1.070558 1.135823 1.181934 1.294180 1.425803 5.059993 5.087128 5.101347 5.117510 5.145162 5.159757 5.830547 5.832848 5.844790 5.854045 5.857221 5.876660 5.879983 5.885252 5.886451 5.888785 5.889495 5.919316 7.244480 7.362257 8.501306 8.659289 8.679427 8.781602 22.232318 22.379671 22.470070 22.530486 22.589368 22.640189 22.735745 191.469762 191.597758 217.352767 217.533789 217.557136 217.681175 137.016979 137.016938 137.016950 137.016878 121.096343 121.096319 15.962037 15.956787 15.956184 15.955169 15.955116 15.954964 15.954932 21.398591 21.398255 21.398278 21.398102 18.395432 18.395523 20.478595 20.478369 20.478210 20.479014 20.498123 20.499032 20.497764 20.498457 20.498152 20.498508 20.497442 20.497843 17.454749 17.461760 17.454926 17.462493 17.477718 17.477110 2.270817 1.833031 2.261149 3.149718 3.165674 2.330534 1.625676 2.372775 2.414508 1.476041 2.070008 2.211101 1.570097 1.390206 1.929086 1.903855 1.737361 1.804489 1.206862 2.034520 1.134515 1.883246 1.379773 1.748750 2.192439 2.306084 2.142133 2.318252 2.422159 2.396971 2.469361 2.624221 1.184504 1.957516 1.950354 2.076177 2.493174 3.057839 1.411740 1.813909 2.559577 2.572135 2.636431 2.445927 2.360657 1.776257 1.294046 1.268783 1.297920 1.519348 1.164503 0.960953 1.516021 1.354687 1.438678 1.557427 1.596437 1.756607 1.416034 1.636675 1.584009 1.823895 1.673695 1.595470 2.054274 1.897944 1.889507 2.422456 1.689819 1.808388 2.360414 2.501378 2.129948 2.350768 2.539471 2.690980 2.840997 3.059623 2.918930 2.735512 3.220747 2.841984 2.583777 2.960799 3.061387 2.979276 2.938615 2.928142 3.040440 3.097625 2.687499 2.833577 3.058119 3.069770 3.171956 3.058331 2.987794 3.015100 3.264640 2.956912 3.448557 3.166769 3.362218 3.385491 3.392009 3.305870 3.081997 3.605185 2.515244 2.898029 2.676364 2.986516 13.832130 13.885134 13.877966 13.836993 13.856707 13.897151 16.525781 16.518085 16.558689 16.518539 16.519763 16.517353 16.547433 16.529589 16.559986 16.545736 16.564297 16.521521 29.670319 29.712765 34.676075 34.765270 34.778956 34.853355 57.407613 57.390514 57.406653 57.407492 57.393551 57.394809 57.382250 495.057943 495.189127 561.562336 561.762868 561.784821 561.912419 2.895944014091D+03 PT1117.200S Sun May 7 03:40:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl S S C C C C C C C H H H H 0.013680 0.188634 0.179390 0.186616 0.119440 0.241284 -0.245518 -0.134796 -0.204518 -0.183730 -0.180317 -0.156467 -0.878825 0.261467 0.268769 0.261875 0.263015 0.00000 -88.13655 -10.09954 -9.99608 -9.96968 -9.94912 -9.94813 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-0.05061 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 Cl 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97469 1.01030 1.09064 0.92784 1.78589 1.79830 1.80320 0.22860 0.22787 0.22727 0.70902 0.86438 0.92919 0.63608 0.88374 0.96530 0.74388 1.22395 0.97490 1.01154 1.09616 0.90274 1.79767 1.79711 1.79152 0.22783 0.22781 0.22840 0.85752 0.85117 0.77834 0.83869 0.81875 0.70395 0.74389 1.22394 0.97504 1.01135 1.09869 0.90398 1.79268 1.79757 1.79580 0.22836 0.22788 0.22796 0.79239 0.85578 0.83368 0.73512 0.83597 0.79435 0.74388 1.22395 0.97491 1.01143 1.09477 0.90389 1.79472 1.79261 1.79902 0.22797 0.22841 0.22770 0.82039 0.79094 0.87516 0.77637 0.74290 0.86168 0.74117 1.22715 0.98023 1.00640 1.09390 0.94452 1.78966 1.79752 1.80419 0.21233 0.21185 0.21037 0.58299 0.67298 0.76478 0.35532 0.68973 0.80909 0.74122 1.22708 0.98072 1.00663 1.10785 0.87456 1.79907 1.79915 1.79204 0.21127 0.21106 0.21282 0.69786 0.70273 0.60007 0.65460 0.61595 0.53900 1.17444 0.81408 0.74414 0.61415 0.82613 0.84256 0.90079 0.05163 0.15559 0.11714 1.17444 0.81406 0.76144 0.51993 0.87803 0.82906 0.88733 -0.03688 0.20969 0.12990 1.17445 0.81404 0.76290 0.52061 0.89730 0.80020 0.89559 0.03857 0.08834 0.17524 1.17439 0.81411 0.75662 0.50997 0.90265 0.81969 0.89281 0.09231 0.10134 0.12457 1.17439 0.81410 0.75652 0.51130 0.88284 0.84427 0.88850 0.01019 0.20663 0.10202 1.17454 0.81399 0.75691 0.63474 0.77357 0.82841 0.92148 0.00814 0.13190 0.04903 1.17496 0.81369 0.71922 0.97125 0.77661 0.78802 0.79363 0.21421 0.21895 0.21478 0.51160 0.22383 0.51083 0.21781 0.50986 0.22482 0.50979 0.22426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl S S C C C C C C C H H H H -0.030155 0.128074 0.125589 0.109300 0.105824 0.226310 -0.240649 -0.166996 -0.167240 -0.188459 -0.190769 -0.092697 -0.685330 0.264575 0.271352 0.265325 0.265947 0.00000 -7.68345954e-01 2.25678053e-01 6.96226775e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9529 0.5736 0.1770 2.0431 -125.5216 -119.0975 -112.0140 -1.7873 -0.6119 3.8984 -6.6439 -0.2198 6.8637 -1.7873 -0.6119 3.8984 -190.6119 23.2983 10.7174 -69.3231 14.6272 14.0233 -78.5810 10.7545 4.0257 -14.1058 -6933.3906 -1038.1886 -681.6113 -4.4134 82.4337 26.6026 -38.8080 85.3610 -25.4642 -1304.6629 -1203.4483 -274.5852 -15.5281 34.0722 6.5215 0 -2904.6202097 3.177E-9 8.697E-5 -4.939587,-0.1634186,5.1030056,-1.3288108,-0.4549468,2.8983476 C01 [X(C7H4Cl4S2)] -0.768346 0.2256781 0.0696227 @ -0.000048248 -0.000000800 -0.000023023 0.000057698 0.000049323 -0.000087334 0.000092851 -0.000108720 0.000075664 -0.000210899 -0.000162222 -0.000132212 0.000098435 0.000070669 -0.000027153 -0.000056229 0.000060293 0.000031186 -0.000328982 -0.000101187 0.000060072 -0.000028836 0.000038811 0.000025157 0.000196868 0.000117260 -0.000023769 0.000085026 0.000012901 0.000018274 -0.000062356 -0.000011857 0.000046631 0.000043152 -0.000001321 -0.000049052 0.000133793 0.000077728 0.000064731 0.000021033 -0.000037156 -0.000020521 0.000013699 -0.000020978 0.000038201 0.000010947 -0.000017423 -0.000021923 -0.000017952 0.000034678 0.000025069 290.0168999999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000040514 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4Cl4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.0168999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21289.inp" -scrdir="/scratch/" chk=000040514-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 000040514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 32 32 12 12 12 12 12 12 12 1 1 1 1 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000302 0.000103 0.117369 0.036367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.9288743620 186 400 186 73 73 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 0 290.0168999999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.179594 0.000000 9.308392 3.043262 0.000000 7.002989 3.016630 3.037889 0.000000 6.442646 3.690848 4.957875 3.834166 0.000000 7.412008 3.114053 2.945034 3.126857 2.310515 0.000000 4.615677 4.993584 5.745640 3.942320 1.829534 3.259002 0.000000 4.097990 6.196747 6.543632 5.052927 2.816904 3.916842 1.417854 0.000000 4.099786 5.208291 6.094249 3.649263 2.816286 4.119581 1.417465 2.459210 0.000000 2.786685 7.350633 7.528718 5.767496 4.133330 5.133792 2.450854 1.410887 2.840426 0.000000 2.787977 6.537750 7.145264 4.587412 4.132657 5.294085 2.450169 2.839049 1.411465 2.469381 0.000000 1.817084 7.471601 7.775605 5.547397 4.625918 5.693339 2.798595 2.427083 2.427888 1.410744 1.410180 0.000000 8.044235 1.860074 1.873683 1.869775 3.278572 1.865536 4.143413 5.161694 4.444272 6.217461 5.637622 6.396501 0.000000 4.961689 6.400469 6.629507 5.617645 2.944278 3.839548 2.180902 1.094322 3.449045 2.175101 3.933325 3.423142 5.379990 0.000000 4.964040 4.580450 5.812817 3.143162 2.943010 4.191252 2.179585 3.448223 1.093642 3.934024 2.176197 3.423700 4.084493 4.349497 0.000000 2.916972 8.294205 8.283399 6.728988 4.998650 5.862728 3.446809 2.182658 3.933784 1.093422 3.456176 2.180574 7.093847 2.516855 5.027399 0.000000 2.919866 6.991273 7.659816 4.870581 4.997417 6.107940 3.445814 3.932533 2.182345 3.456552 1.093543 2.180431 6.179737 5.026818 2.517461 4.353622 0.000000 C7H4Cl4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0168999999999 AuxInfo=1/0/N:10,11,8,9,12,7,13,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClClClClSSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s3s4s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.8042283 0.1671308 0.1590938 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= 6105 NPrTT= 27774 LenC2= 4893 LenP2D= 14331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 169 169 169 170 170 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2904.41099124294 -2903.61484256616 0.796148676779 -2904.46424844420 -0.849405878035 -2904.55870331697 -0.094454872775 -2904.60645428171 -0.047750964736 -2904.61743653166 -0.010982249957 -2904.61992575057 -0.002489218908 -2904.62014825694 -0.000222506372 -2904.62017873561 -0.000030478666 -2904.62018866534 -0.000009929736 -2904.62018977628 -0.000001110931 -2904.62029573217 -0.000105955893 -2904.62029582366 -0.000000091492 -2904.62029554040 0.000000283265 -2904.62029602554 -0.000000485141 -2904.62029603589 -0.000000010352 -2904.62029603673 -0.000000000839 -2904.62029603692 -0.000000000192 -2904.62029603690 0.000000000017 -2904.62029604 19 2.895943691964e+03 -9.661655329232e+03 2.474162466869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626544. IVT= 124900 IEndB= 124900 NGot= 939524096 MDV= 788167061 LenX= 788167061 LenY= 788132024 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= 17391 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154507175. 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= 17391 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= 1.53D-14 1.85D-09 XBig12= 7.35D+02 1.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.53D-14 1.85D-09 XBig12= 1.19D+02 2.00D+00. 51 vectors produced by pass 2 Test12= 1.53D-14 1.85D-09 XBig12= 1.88D+00 2.16D-01. 51 vectors produced by pass 3 Test12= 1.53D-14 1.85D-09 XBig12= 4.12D-03 8.41D-03. 50 vectors produced by pass 4 Test12= 1.53D-14 1.85D-09 XBig12= 4.81D-06 2.13D-04. 16 vectors produced by pass 5 Test12= 1.53D-14 1.85D-09 XBig12= 1.52D-09 3.98D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.85D-09 XBig12= 2.48D-13 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.786 11.548 123.363 4.375 6.934 116.095 480.403 30.791 259.558 37.675 13.549 265.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.300S Sun May 7 03:43:08 2017 -100.73813 -100.73214 -100.73179 -100.72405 -88.14540 -88.13655 -10.09955 -9.99607 -9.96967 -9.94912 -9.94813 -9.94731 -9.94673 -9.21651 -9.21079 -9.21040 -9.20304 -7.74423 -7.73547 -7.04329 -7.03744 -7.03723 -7.02884 -7.02846 -7.02778 -7.02270 -7.02219 -7.02212 -7.02178 -7.01520 -7.01454 -5.76847 -5.76412 -5.76010 -5.75447 -5.75196 -5.74344 -0.86932 -0.83711 -0.79407 -0.77596 -0.77144 -0.74381 -0.71817 -0.70317 -0.64434 -0.59041 -0.56406 -0.54730 -0.48323 -0.45245 -0.44647 -0.43848 -0.43595 -0.42577 -0.41487 -0.39402 -0.38131 -0.35253 -0.34901 -0.33699 -0.31728 -0.31386 -0.30425 -0.29836 -0.29238 -0.28848 -0.28695 -0.27554 -0.26524 -0.24962 -0.24298 -0.24039 -0.14530 -0.11467 -0.07573 -0.06765 -0.05563 -0.04975 -0.03361 -0.02082 0.00079 0.06274 0.09293 0.12144 0.12524 0.13886 0.17549 0.18584 0.18921 0.24627 0.26780 0.27868 0.28420 0.29903 0.30355 0.31150 0.31213 0.31654 0.33259 0.35208 0.36721 0.37122 0.37495 0.37649 0.38287 0.38982 0.40553 0.41497 0.44894 0.45711 0.48007 0.49662 0.53738 0.55570 0.56710 0.56784 0.58132 0.58430 0.59699 0.60109 0.61944 0.63018 0.64048 0.64727 0.66969 0.67161 0.69306 0.70733 0.72029 0.72539 0.74163 0.76095 0.77636 0.81267 0.84253 0.88103 0.90551 0.91655 0.91908 0.93145 0.95721 0.97049 1.00824 1.07056 1.13581 1.18191 1.29420 1.42581 5.05999 5.08710 5.10134 5.11746 5.14514 5.15973 5.83053 5.83283 5.84479 5.85404 5.85720 5.87670 5.87994 5.88521 5.88644 5.88877 5.88948 5.91934 7.24445 7.36225 8.50131 8.65929 8.67943 8.78158 22.23232 22.37967 22.47007 22.53048 22.58937 22.64019 22.73574 191.46975 191.59776 217.35277 217.53379 217.55714 217.68117 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 Cl S S C C C C C C C H H H H -0.030121 0.128144 0.125595 0.109364 0.105904 0.226323 -0.240776 -0.166955 -0.167191 -0.188347 -0.190733 -0.092812 -0.685521 0.264555 0.271341 0.265298 0.265933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl S S C C C C C C C -0.030121 0.128144 0.125595 0.109364 0.105904 0.226323 -0.240776 0.097600 0.104150 0.076952 0.075200 -0.092812 -0.685521 0.00000 -7.70639728e-01 2.28547695e-01 -6.51578331e-03 2.59786389e+02 1.15481400e+01 1.23362975e+02 4.37489270e+00 6.93431897e+00 1.16094921e+02 -0.0040 -0.0037 -0.0021 3.2867 6.5041 9.8298 19.8334 25.3470 45.9095 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 19.1372 25.3242 45.9030 67.7447 91.2340 120.2410 190.5096 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