Gaussian 09 GINC-KIMIK2026 CBGUSER 000007398 EM64L-G09RevD.01 14-Apr-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 207.03399999999993 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,2,1,4,5,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:15ClClSO1O1C3C3C3C3C3C3HHHH/rB:;s1;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7115.inp" -scrdir="/scratch/" chk=000007398.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 000007398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 2 3 3 3 6 6 7 7 8 8 9 9 10 10 3 11 4 5 6 7 8 9 12 10 13 11 14 11 15 2.0471 1.7209 1.4511 1.4515 1.7455 1.3949 1.3949 1.3949 1.0862 1.3948 1.0863 1.395 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 4 4 5 3 3 7 6 6 9 6 6 10 7 7 11 8 8 11 2 2 9 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 106.1193 105.0266 102.4208 122.0299 109.1444 110.1533 119.9946 120.0062 119.9992 120.0 121.2506 118.7483 120.0009 121.1985 118.7997 119.9953 119.2113 120.7934 120.002 119.2082 120.7898 119.9879 120.0094 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 3 3 8 8 3 3 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 15 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 2 10 2 10 2 9 2 9 89.9979 -89.9104 -22.1744 157.9173 -158.6791 21.4126 -179.9036 -0.2977 0.0047 179.6106 179.9033 0.2508 -0.005 -179.6575 -0.0045 179.915 -179.6201 0.2994 0.005 -179.9293 179.6658 -0.2685 -179.9659 0.0044 0.116 -179.9137 179.9656 -0.0047 -0.1012 179.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3325 LenP2D= 10901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.03D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01757 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02195 0.07724 0.11125 0.13758 0.15997 0.15998 0.16000 0.16077 0.21999 0.22535 0.23198 0.24696 0.24999 0.25000 0.25001 0.25110 0.28746 0.32913 0.35154 0.35163 0.35214 0.35248 0.42316 0.42442 0.45962 0.46476 0.46479 0.47963 0.52245 0.95358 RFO step: Lambda=-5.61145599D-06. 1 2 3 0.00138673 0.00000197 0.00000000 0.00000247 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.56938 3.42218 3.05787 3.05790 3.54549 2.65316 2.65315 2.66861 2.06689 2.66864 2.06689 2.66613 2.06526 2.66609 2.06527 1.87106 1.87163 1.73746 2.12929 1.90632 1.90682 2.05367 2.05393 2.17553 2.04952 2.11653 2.11701 2.04947 2.11654 2.11705 2.07632 2.10239 2.10446 2.07637 2.10240 2.10442 2.07203 2.07207 2.13908 1.57308 -1.57921 -0.38352 2.74738 -2.75272 0.37818 3.11870 -0.00617 -0.01138 -3.13625 -3.11859 0.00627 0.01149 3.13635 0.00858 -3.13585 3.13344 -0.01099 -0.00880 3.13564 -3.13364 0.01079 3.13858 -0.00697 -0.00017 3.13747 -3.13847 0.00708 0.00028 -3.13736 0.00025 0.00013 -0.00052 -0.00054 0.00022 0.00047 0.00046 -0.00019 0.00017 -0.00019 0.00018 0.00046 0.00012 0.00047 0.00012 0.00011 0.00012 -0.00013 -0.00001 -0.00001 -0.00010 0.00031 0.00029 -0.00059 0.00034 -0.00009 -0.00025 0.00035 -0.00009 -0.00025 0.00013 -0.00011 -0.00002 0.00013 -0.00011 -0.00002 0.00018 0.00018 -0.00036 0.00000 0.00002 -0.00006 -0.00005 0.00004 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00398 0.00066 -0.00149 -0.00151 0.00097 0.00119 0.00117 -0.00002 0.00053 -0.00002 0.00054 0.00123 0.00039 0.00123 0.00039 0.00074 0.00065 -0.00076 -0.00045 0.00004 -0.00026 0.00131 0.00129 -0.00258 0.00147 -0.00038 -0.00107 0.00151 -0.00039 -0.00110 0.00068 -0.00047 -0.00020 0.00064 -0.00046 -0.00018 0.00085 0.00086 -0.00171 -0.00059 0.00098 -0.00108 0.00049 -0.00030 0.00127 0.00218 0.00062 0.00046 -0.00111 -0.00213 -0.00070 -0.00040 0.00103 -0.00031 -0.00059 0.00126 0.00099 0.00021 0.00052 -0.00123 -0.00092 -0.00016 0.00018 0.00012 0.00046 0.00021 -0.00013 -0.00011 -0.00045 0.00017 -0.00047 -0.00022 -0.00023 -0.00026 -0.00008 -0.00009 -0.00061 0.00005 -0.00061 0.00004 -0.00012 0.00000 -0.00011 0.00000 0.00018 0.00017 -0.00046 0.00011 0.00003 -0.00013 0.00031 0.00023 -0.00054 0.00034 0.00016 -0.00054 0.00033 0.00015 -0.00051 -0.00001 -0.00025 0.00025 0.00001 -0.00026 0.00026 0.00007 0.00008 -0.00015 0.00001 0.00015 0.00001 0.00015 -0.00005 0.00009 -0.00188 0.00034 -0.00203 0.00019 0.00176 -0.00032 0.00191 -0.00016 0.00110 0.00166 -0.00111 -0.00055 -0.00087 -0.00156 0.00120 0.00051 0.00012 -0.00019 -0.00045 -0.00076 -0.00024 0.00007 0.00046 0.00077 0.00415 0.00020 -0.00171 -0.00174 0.00071 0.00111 0.00109 -0.00063 0.00058 -0.00063 0.00059 0.00111 0.00039 0.00113 0.00038 0.00091 0.00082 -0.00122 -0.00033 0.00007 -0.00039 0.00162 0.00151 -0.00312 0.00181 -0.00022 -0.00161 0.00184 -0.00024 -0.00161 0.00067 -0.00072 0.00005 0.00064 -0.00072 0.00008 0.00093 0.00094 -0.00186 -0.00058 0.00113 -0.00107 0.00064 -0.00035 0.00137 0.00030 0.00096 -0.00157 -0.00092 -0.00037 -0.00101 0.00151 0.00086 0.00079 0.00108 0.00015 0.00044 -0.00066 -0.00104 -0.00003 -0.00041 -0.00004 -0.00001 -0.00032 -0.00030 -0.00003 -0.00006 0.00035 0.00032 4.57353 3.42238 3.05616 3.05616 3.54620 2.65427 2.65424 2.66798 2.06747 2.66801 2.06748 2.66724 2.06565 2.66722 2.06565 1.87197 1.87244 1.73624 2.12896 1.90639 1.90643 2.05529 2.05544 2.17242 2.05133 2.11632 2.11540 2.05131 2.11630 2.11544 2.07699 2.10167 2.10452 2.07701 2.10168 2.10449 2.07295 2.07301 2.13722 1.57250 -1.57807 -0.38459 2.74802 -2.75307 0.37955 3.11900 -0.00521 -0.01296 -3.13717 -3.11896 0.00525 0.01300 3.13721 0.00937 -3.13477 3.13359 -0.01055 -0.00946 3.13460 -3.13367 0.01038 3.13854 -0.00698 -0.00050 3.13717 -3.13850 0.00702 0.00063 -3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000592 0.000207 0.004049 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.622256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 6 6 7 7 8 8 9 9 10 10 3 11 4 5 6 7 8 9 12 10 13 11 14 11 15 2.418 1.8109 1.6182 1.6182 1.8762 1.404 1.404 1.4122 1.0937 1.4122 1.0938 1.4109 1.0929 1.4108 1.0929 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 4 4 5 3 3 7 6 6 9 6 6 10 7 7 11 8 8 11 2 2 9 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 107.2039 107.2363 99.549 121.9996 109.2241 109.2526 117.6666 117.6814 124.6489 117.4287 121.2685 121.2957 117.4261 121.2687 121.298 118.9646 120.4583 120.5769 118.967 120.4587 120.5741 118.7183 118.7209 122.5604 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004 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 1 1 4 4 5 5 3 3 8 8 3 3 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 2 10 2 10 2 9 2 90.1306 -90.482 -21.9742 157.4132 -157.7195 21.6679 178.6883 -0.3535 -0.6523 -179.694 -178.6819 0.359 0.6585 179.6994 0.4916 -179.6711 179.5331 -0.6296 -0.504 179.6589 -179.5446 0.6183 179.8273 -0.3992 -0.0098 179.7636 -179.8209 0.4056 0.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 0 207.03399999999993 AuxInfo=1/0/N:9,10,7,8,11,6,2,1,4,5,3/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:15ClClSO1O1C3C3C3C3C3C3HHHH/rB:;s1;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 6.986900 0.000000 2.047126 6.256124 0.000000 2.818869 6.870502 1.451128 0.000000 2.799694 6.892751 1.451485 2.539049 0.000000 2.962171 4.510665 1.745461 2.610311 2.626633 0.000000 3.710589 3.999954 2.725202 2.964835 3.878624 1.394900 0.000000 3.709747 4.000003 2.725369 3.863630 2.985494 1.394913 2.416039 0.000000 4.873392 2.703170 4.023421 4.345215 5.020203 2.416063 1.394929 2.789803 0.000000 4.872669 2.703345 4.023448 5.001750 4.367047 2.415999 2.789779 1.394829 2.416040 0.000000 5.360675 1.720911 4.535213 5.195595 5.216828 2.789754 2.416049 2.415926 1.394950 1.394814 0.000000 3.770511 4.844021 2.890433 2.609207 4.227450 2.167433 1.086237 3.408651 2.140858 3.875817 3.391823 0.000000 3.768622 4.844706 2.889796 4.216120 2.627154 2.166946 3.408364 1.086290 3.875912 2.141369 3.392086 4.320276 0.000000 5.635307 2.866172 4.871678 4.952120 5.973974 3.395749 2.146479 3.876723 1.086994 3.406368 2.163323 2.447865 4.962876 0.000000 5.634273 2.866457 4.871714 5.956462 4.974059 3.395661 3.876689 2.146347 3.406357 1.086985 2.163154 4.962773 2.448587 4.313572 0.000000 1.9407261 0.3423002 0.3376422 -10.00438 -9.97910 -9.96395 -9.96390 -9.95692 -9.95690 -9.22302 -9.20513 -7.96372 -7.04847 -7.03507 -7.03405 -7.03057 -7.01681 -7.01665 -5.98320 -5.98093 -5.97874 -1.12456 -1.00615 -0.87268 -0.83703 -0.81439 -0.74557 -0.73893 -0.65027 -0.61361 -0.57289 -0.53848 -0.49411 -0.48306 -0.47322 -0.44685 -0.43358 -0.43005 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-0.00443 -0.00722 -0.00531 0.00290 -0.02047 0.01656 0.01418 -0.00504 0.00302 0.00251 0.02254 -0.00062 0.01150 -0.00241 0.09785 -0.02773 -0.11117 -0.00079 0.08209 -0.12142 -0.00138 0.04510 -0.01534 0.00662 -0.03469 -0.00125 0.01956 -0.00245 -0.00113 0.00168 0.00557 -0.00308 0.01822 -0.30193 -0.01611 0.02517 0.11111 -0.04994 0.32141 0.78548 -0.37392 0.03095 -0.10654 0.72095 -0.84313 -0.03215 1.12864 0.22406 -0.36662 -0.70835 -1.59984 -1.69395 -1.80711 -0.25058 0.25741 -0.32453 -0.71246 0.17901 0.41945 0.53715 -1.15533 0.25462 0.30236 0.24229 -0.10007 -0.44971 -0.17731 -2.50230 -1.57580 1.77784 0.17481 -0.70218 -0.06704 0.44440 0.42034 0.49157 -0.38739 0.70812 -0.67409 -0.16859 1.17716 -0.20923 0.06225 0.31312 -0.01348 -0.55014 1.58811 -1.43839 -1.46349 0.92650 2.10400 2.02141 -2.35482 -2.47508 0.52330 -0.52136 0.11263 0.04756 -0.08352 0.00031 0.03612 0.00937 -0.06437 0.08006 -0.05239 -0.10058 -0.03873 -0.25870 -0.07084 -0.10855 0.13789 -0.01001 -0.00847 0.07164 0.02774 0.01440 -0.02063 -0.00766 -0.05359 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74389 1.22395 0.97453 1.01222 1.09248 0.91327 1.80059 1.80222 1.78542 0.22774 0.22721 0.22839 0.89316 0.91853 0.70165 0.95412 0.96511 0.59505 0.74382 1.22403 0.97453 1.00976 1.09218 0.92285 1.78271 1.80398 1.80195 0.22820 0.22662 0.22744 0.67685 0.94587 0.91260 0.50209 0.94059 0.94599 0.74095 1.22750 0.97547 1.00625 1.14325 0.54181 1.80069 1.80069 1.79830 0.20769 0.20693 0.20863 0.76554 0.76230 0.72030 0.47104 0.23892 0.53459 1.13260 0.85898 0.96594 1.01211 1.22909 1.00742 1.15128 0.43887 0.29329 0.39190 1.13260 0.85897 0.96609 1.01174 1.22092 1.00935 1.15687 0.43539 0.29574 0.39357 1.17423 0.81393 0.74789 0.53427 0.83426 0.96201 0.87549 -0.12673 0.02440 0.26994 1.17437 0.81404 0.75753 0.52547 0.92877 0.95158 0.74470 -0.02030 0.12590 0.19373 1.17437 0.81404 0.75739 0.52620 0.92900 0.95137 0.74490 -0.01737 0.12517 0.19481 1.17435 0.81407 0.75554 0.50266 0.92153 0.93910 0.77296 -0.00705 0.07316 0.21566 1.17435 0.81407 0.75555 0.50228 0.92149 0.93926 0.77300 -0.00748 0.07372 0.21541 1.17440 0.81396 0.75980 0.60471 0.81024 0.97231 0.81086 -0.06316 0.03213 0.24480 0.51098 0.19882 0.51106 0.19923 0.51278 0.21506 0.51280 0.21511 4.6082 -0.0060 -0.7125 4.6629 -97.8745 -80.3274 -88.7262 -0.0293 2.6058 -0.1032 -8.8985 8.6486 0.2499 -0.0293 2.6058 -0.1032 55.6418 0.0782 36.7241 32.4488 0.3776 3.6495 10.7272 0.0283 6.7895 -0.0332 -3230.0519 -399.5685 -364.3483 -1.2926 -58.7652 0.1581 -0.7657 -81.2530 -0.0282 -618.1629 -606.2841 -145.0309 -0.1729 -13.6188 0.0645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.03399999999993 AuxInfo=1/0/N:9,10,7,8,11,6,2,4,5,3;1/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:15Cl0ClS3O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 7.259837 0.000000 2.418013 6.429137 0.000000 3.283254 7.121204 1.618153 0.000000 3.283911 7.122241 1.618171 2.830547 0.000000 3.297283 4.553133 1.876194 2.852682 2.853195 0.000000 3.978192 4.094380 2.817360 3.118669 4.095043 1.403992 0.000000 3.982940 4.094421 2.817570 4.093813 3.118502 1.403988 2.486725 0.000000 5.119978 2.779457 4.129920 4.509176 5.229278 2.406665 1.412170 2.854463 0.000000 5.123710 2.779476 4.130056 5.227935 4.509464 2.406642 2.854414 1.412186 2.474569 0.000000 5.576231 1.810942 4.618236 5.367892 5.368819 2.742192 2.431960 2.431985 1.410858 1.410836 0.000000 4.003574 4.969085 2.934314 2.673763 4.415343 2.182110 1.093750 3.469879 2.189788 3.947890 3.434967 0.000000 4.011796 4.969144 2.934675 4.413893 2.672570 2.182111 3.469883 1.093752 3.947941 2.189828 3.434998 4.360669 0.000000 5.883924 2.909868 4.997281 5.115922 6.205354 3.408167 2.180208 3.947218 1.092889 3.459556 2.180286 2.534354 5.040768 0.000000 5.889705 2.909861 4.997507 6.203767 5.115918 3.408159 3.947175 2.180231 3.459546 1.092895 2.180242 5.040722 2.534416 4.353920 0.000000 1.5564962 0.3173792 0.3152802 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= 137 137 137 137 137 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3288 LenP2D= 10693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1698.19219281118 -1698.02589441952 0.166298391662 -1698.56745095580 -0.541556536275 -1698.62457198496 -0.057121029165 -1698.70217696828 -0.077604983318 -1698.70377315567 -0.001596187389 -1698.70490741649 -0.001134260816 -1698.70499429421 -0.000086877727 -1698.70499843761 -0.000004143403 -1698.70499923765 -0.000000800035 -1698.70507901266 -0.000079775008 -1698.70507923182 -0.000000219160 -1698.70507879714 0.000000434679 -1698.70507933191 -0.000000534769 -1698.70507936099 -0.000000029080 -1698.70507936119 -0.000000000198 -1698.70507936127 -0.000000000089 -1698.70507936132 -0.000000000045 -1698.70507936129 0.000000000029 -1698.70507936 19 1.695204692808e+03 -5.796782256178e+03 1.514529742770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81298688e+00 -2.37795671e-03 -2.80310063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 16 8 8 6 6 6 6 6 6 1 1 1 1 -0.025800178 0.000284399 -0.102524119 0.040423531 -0.000058675 -0.002140268 0.080253555 -0.000692119 -0.028257164 -0.052673885 0.151212418 0.066456703 -0.053777858 -0.149681175 0.067150120 0.045008849 -0.001054966 -0.003274775 -0.004395010 0.011647731 -0.001027697 -0.004532307 -0.011425554 -0.000930760 0.001447539 0.010979044 0.000798700 0.001562135 -0.011215247 0.000975146 -0.024830669 0.000101134 0.001047468 -0.004832172 0.004221739 0.001038857 -0.004774167 -0.004307745 0.000999535 0.003449702 0.003440615 -0.000179031 0.003470934 -0.003451598 -0.000132713 0.151212418 0.043015532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1698.79081069213 -1698.79081121145 -0.000000519315 -1698.79075352334 0.000057688109 -1698.79083217638 -0.000078653038 -1698.79083873350 -0.000006557124 -1698.79083879999 -0.000000066490 -1698.79083890943 -0.000000109442 -1698.79083894259 -0.000000033161 -1698.79083894355 -0.000000000954 -1698.79083894361 -0.000000000065 -1698.79083894363 -0.000000000017 -1698.79083894 11 1.693377240278e+03 -5.694026192599e+03 1.464744164707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01493 0.00161 0.00800 0.02283 0.00214 0.00282 0.00150 -0.00028 0.01400 0.01160 0.00089 0.01859 -0.06452 0.02315 0.01677 0.00063 0.03966 -0.05145 -0.06978 0.02209 0.05335 0.11278 -0.08023 -0.00172 -0.07063 0.00505 0.06030 -0.07586 0.08608 0.07751 -0.02465 -0.07265 -0.02989 -0.03595 0.00171 -0.00413 0.00114 -0.13036 0.12459 0.01081 -0.02395 -0.02892 0.03265 0.00725 0.05243 0.02742 -0.12257 0.01923 0.00065 -0.02359 -0.02689 -0.02435 0.00597 0.00421 -0.02044 0.01009 0.03712 0.05651 -0.01040 -0.07772 0.01538 -0.07840 -0.23550 0.03262 -0.17542 0.28273 0.05301 -0.39041 0.76170 -0.64587 -0.75361 0.19015 0.73121 -0.23921 -0.00913 -0.00242 -0.00551 -0.00073 -0.00660 -0.01945 0.00052 -0.00476 0.00517 0.01408 0.00439 0.03625 0.02445 0.00922 -0.00839 0.00028 -0.00378 -0.01525 -0.00082 0.00127 0.00263 0.00077 0.00670 0.00012 0.00001 0.00009 0.00008 -0.00027 0.00279 -0.00077 0.00192 0.00050 0.00170 0.00039 0.00345 0.00026 0.00109 -0.00007 -0.00002 0.00078 0.00022 -0.00047 0.00005 0.00050 -0.00048 -0.00078 -0.00461 0.00314 0.00081 -0.01546 0.00472 0.01210 -0.01614 0.00089 -0.00230 -0.00076 0.03204 0.01855 -0.04896 -0.01892 0.07720 -0.08660 0.05523 -0.00017 0.08010 -0.13217 -0.00084 -0.02182 0.00093 0.02486 0.00025 -0.01925 0.00305 -0.00066 -0.01257 0.00084 0.01758 0.02970 0.00202 0.04878 -0.21940 0.00142 0.06193 0.01371 0.37513 -0.84192 -0.32129 0.07153 -0.09287 0.63551 -0.83958 0.02370 -0.95258 -0.09546 0.43241 -0.74171 0.99208 1.87444 -0.45399 -1.91158 -0.56813 0.22221 0.33074 0.25417 0.25494 -0.56433 1.22253 0.06990 0.57774 0.21197 -0.02483 -1.18313 2.33832 1.21882 -1.60491 -0.53122 0.27339 0.27485 -0.64870 -0.60254 -0.52798 -0.34866 0.38810 0.70875 -0.02732 -0.52913 0.56908 -0.90963 -0.44227 -0.16846 0.22850 0.14418 1.23036 -1.65605 -1.45516 0.85950 -1.88752 2.12147 2.35915 -0.46257 -2.37029 1.03046 0.11724 0.01474 -0.05404 0.00297 -0.03528 0.03876 0.10371 0.01821 -0.03019 -0.09056 -0.01923 -0.25167 -0.07196 -0.09046 0.12959 -0.02440 0.00075 0.07139 0.02459 0.01220 -0.01916 -0.00367 -0.05172 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22396 0.97452 1.01315 1.08798 0.94083 1.80125 1.80200 1.78225 0.22876 0.22850 0.23117 0.88944 0.90149 0.63115 1.01584 1.02388 0.67464 0.74385 1.22400 0.97480 1.01013 1.09304 0.92808 1.78136 1.80373 1.80217 0.22881 0.22694 0.22770 0.65318 0.93896 0.91207 0.53743 0.95694 0.96283 0.74108 1.22731 0.97828 1.00533 1.15458 0.62053 1.79758 1.79567 1.79701 0.20912 0.20785 0.21081 0.70807 0.69910 0.67685 0.46941 0.22158 0.58117 1.13292 0.85881 0.99087 1.01234 1.22414 0.91143 1.10395 0.47602 0.32216 0.42049 1.13292 0.85881 0.99089 1.01231 1.22344 0.91389 1.10218 0.47568 0.32348 0.41960 1.17446 0.81393 0.75373 0.59082 0.75155 0.95636 0.86271 -0.05681 -0.02169 0.26723 1.17439 0.81408 0.75859 0.53788 0.91898 0.94390 0.74825 -0.00207 0.10429 0.19914 1.17439 0.81408 0.75858 0.53802 0.91911 0.94368 0.74834 -0.00163 0.10382 0.19951 1.17439 0.81410 0.75735 0.52010 0.91018 0.93561 0.76624 0.00166 0.07565 0.21745 1.17439 0.81410 0.75735 0.52009 0.91006 0.93575 0.76623 0.00121 0.07620 0.21728 1.17453 0.81399 0.75722 0.63079 0.76874 0.95577 0.80344 -0.04061 -0.00579 0.24460 0.50470 0.19994 0.50469 0.19991 0.50818 0.21516 0.50818 0.21517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C C C H H H H -0.194692 -0.006021 0.898653 -0.453125 -0.453187 -0.092296 -0.197431 -0.197899 -0.172731 -0.172659 -0.102684 0.295360 0.295401 0.276658 0.276652 0.00000 1.97853670e+00 -2.60602141e-03 1.27791823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0289 -0.0066 0.3248 5.0394 -100.9937 -79.5096 -91.1831 0.0255 -0.0075 -0.0704 -10.4316 11.0526 -0.6210 0.0255 -0.0075 -0.0704 63.0410 -0.0989 46.6294 34.6249 0.0157 13.1412 16.7175 0.0340 9.9387 -0.0994 -3462.8129 -430.1281 -481.8684 1.4613 -99.9658 1.6245 0.0209 -108.5763 0.6892 -652.2568 -674.6045 -171.7386 0.0552 -21.9609 0.4120 0 -1698.7908389 5.811E-9 3.601E-4 -7.7556298,8.2173065,-0.4616766,0.0189781,-0.0055417,-0.0523404 C01 [X(C6H4Cl2O2S1)] 1.9785367 -0.002606 0.1277918 @ -0.000014370 -0.000002540 -0.000250816 0.000131791 -0.000000674 -0.000015923 -0.000591400 0.000015693 0.000518328 0.000176399 -0.000480789 -0.000119212 0.000212163 0.000489735 -0.000131728 -0.001091114 -0.000022755 0.000182775 0.000874743 -0.000138862 -0.000099528 0.000867408 0.000146916 -0.000104348 -0.000665395 0.000287536 0.000024318 -0.000663727 -0.000298048 0.000022818 0.000767599 0.000004694 -0.000051063 -0.000021488 0.000190647 -0.000003859 -0.000025487 -0.000191328 0.000000021 0.000023174 0.000126129 0.000013805 0.000019704 -0.000126353 0.000014411 207.03399999999993 AuxInfo=1/0/N:9,10,7,8,11,6,2,4,5,3;1/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:15Cl0ClS3O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000007398 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.03399999999993 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,2,4,5,3;1/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:15Cl0ClS3O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28271.inp" -scrdir="/scratch/" chk=000007398-Freq.chk nprocshared=8 mem=21GB #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 000007398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.001085 0.000354 0.058697 0.014176 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.047473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.1139227891 142 316 142 53 53 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.03399999999993 AuxInfo=1/0/N:9,10,7,8,11,6,2,4,5,3;1/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:15Cl0ClS3O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 7.259838 0.000000 2.418012 6.429137 0.000000 3.283253 7.121205 1.618154 0.000000 3.283911 7.122242 1.618171 2.830547 0.000000 3.297283 4.553132 1.876195 2.852683 2.853196 0.000000 3.978192 4.094380 2.817361 3.118669 4.095043 1.403992 0.000000 3.982939 4.094422 2.817570 4.093813 3.118502 1.403988 2.486725 0.000000 5.119979 2.779457 4.129920 4.509177 5.229279 2.406665 1.412171 2.854463 0.000000 5.123711 2.779476 4.130056 5.227935 4.509464 2.406642 2.854414 1.412186 2.474569 0.000000 5.576231 1.810942 4.618236 5.367893 5.368819 2.742192 2.431961 2.431985 1.410857 1.410836 0.000000 4.003574 4.969085 2.934314 2.673763 4.415344 2.182110 1.093750 3.469879 2.189789 3.947890 3.434968 0.000000 4.011796 4.969143 2.934674 4.413893 2.672571 2.182110 3.469883 1.093751 3.947941 2.189828 3.434998 4.360669 0.000000 5.883924 2.909869 4.997281 5.115922 6.205354 3.408167 2.180208 3.947218 1.092888 3.459556 2.180286 2.534354 5.040768 0.000000 5.889705 2.909860 4.997507 6.203767 5.115919 3.408159 3.947175 2.180232 3.459545 1.092895 2.180242 5.040722 2.534416 4.353920 0.000000 C6H4Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.03399999999993 AuxInfo=1/0/N:9,10,7,8,11,6,2,4,5,3;1/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:15Cl0ClS3O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s3;s3;s6;s6;s7;s8;s2s9s10;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 1.5564963 0.3173791 0.3152801 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= 3741 NPrTT= 18006 LenC2= 3288 LenP2D= 10693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 135 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1698.27211148417 -1698.40867244611 -0.136560961942 -1698.26842707787 0.140245368239 -1698.02000861627 0.248418461605 -1698.02005323630 -0.000044620036 -1696.75646837637 1.263584859936 -1697.66755768974 -0.911089313375 -1695.60476123413 2.062796455611 -1698.62152023155 -3.016758997417 -1698.76770612845 -0.146185896900 -1698.78970863122 -0.022002502770 -1698.78946572684 0.000242904373 -1698.79029486688 -0.000829140036 -1698.79083815135 -0.000543284475 -1698.79084707143 -0.000008920074 -1698.79084878384 -0.000001712411 -1698.79084893300 -0.000000149157 -1698.79084900985 -0.000000076858 -1698.79084901050 -0.000000000650 -1698.79084901128 -0.000000000778 -1698.79084901132 -0.000000000043 -1698.79084901132 0.000000000001 -1698.79084901 22 1.693377259799e+03 -5.694026118831e+03 1.464744087232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090101. IVT= 81288 IEndB= 81288 NGot= 2818572288 MDV= 2766944220 LenX= 2766944220 LenY= 2766923615 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013604. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 5.72D+02 1.60D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 4.72D+02 5.72D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 5.79D+00 6.51D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 1.60D-02 2.65D-02. 43 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 9.82D-06 3.88D-04. 11 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 2.03D-09 6.00D-06. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 2.51D-13 6.38D-08. 2 vectors produced by pass 7 Test12= 9.83D-15 2.08D-09 XBig12= 3.70D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.380 0.068 103.115 -1.885 0.453 85.279 332.670 0.305 308.928 -9.385 0.328 288.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.400S 2017-04-14T22:25:16.000+02:00 -100.74141 -100.69946 -88.33547 -18.82324 -18.82320 -10.01710 -10.00556 -9.97758 -9.97756 -9.97128 -9.97126 -9.22037 -9.17672 -7.92735 -7.04632 -7.03247 -7.03175 -7.00280 -6.98919 -6.98915 -5.94765 -5.94529 -5.94406 -1.02068 -0.93501 -0.86239 -0.81673 -0.75100 -0.74607 -0.72554 -0.65858 -0.61954 -0.58120 -0.52480 -0.48322 -0.47117 -0.45937 -0.45095 -0.44380 -0.43819 -0.40000 -0.38851 -0.37601 -0.33896 -0.30518 -0.30215 -0.29988 -0.29080 -0.29078 -0.28822 -0.27803 -0.26816 -0.26504 -0.19672 -0.11813 -0.09995 -0.07402 -0.04925 -0.03666 -0.02334 0.04022 0.07254 0.10826 0.10927 0.13061 0.15986 0.16828 0.17679 0.22701 0.25639 0.28468 0.28509 0.28793 0.29475 0.30639 0.33794 0.34047 0.34839 0.35080 0.35869 0.36604 0.38379 0.39096 0.40638 0.43888 0.46866 0.47775 0.49685 0.55739 0.56318 0.57151 0.58319 0.58605 0.59567 0.64129 0.64465 0.65604 0.67861 0.69474 0.69981 0.72479 0.74805 0.76671 0.76836 0.78411 0.78620 0.81486 0.89088 0.91327 0.93258 0.93404 0.99132 1.05269 1.11943 1.16828 1.26640 1.32170 1.38874 1.42313 5.00282 5.02349 5.04259 5.83738 5.86826 5.87075 5.87212 5.87462 5.90203 7.24494 8.52226 8.76762 22.20296 22.44728 22.50890 22.56325 22.62815 22.71065 41.35306 41.37619 191.47521 217.37338 217.66749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C C C H H H H -0.194696 -0.006037 0.898688 -0.453121 -0.453188 -0.092389 -0.197407 -0.197845 -0.172723 -0.172652 -0.102670 0.295350 0.295383 0.276660 0.276647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O O C C C C C C -0.194696 -0.006037 0.898688 -0.453121 -0.453188 -0.092389 0.097943 0.097537 0.103937 0.103995 -0.102670 0.00000 1.98266462e+00 4.92416639e-04 1.93245985e-03 1.78380177e+02 6.80977895e-02 1.03114959e+02 -1.88487466e+00 4.53411968e-01 8.52787357e+01 -8.9738 -2.3359 -0.0014 0.0021 0.0023 15.7335 36.3621 52.8724 117.3322 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 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 35.2919 52.8631 117.3321 121.3720 179.9194 208.3713 240.5276 257.6586 286.3869 361.4925 375.4013 408.2710 411.4552 486.5718 502.9980 607.3018 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