Gaussian 09 GINC-KIMIK2133 CBGUSER 000092598 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.8868999999999 0 1 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14244.inp" -scrdir="/scratch/" chk=000092598.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 000092598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 4 5 5 5 6 6 7 7 8 9 10 10 8 8 9 11 6 7 8 9 12 10 13 14 11 11 15 1.7845 1.7845 1.7287 1.7286 1.3951 1.395 1.4912 1.3949 1.0878 1.395 1.0867 1.0941 1.3949 1.3951 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 5 5 10 1 1 1 2 2 5 3 3 6 7 7 11 4 4 9 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 9 12 12 10 13 13 2 5 14 5 14 14 6 11 11 11 15 15 9 10 10 120.0105 120.0251 119.9644 119.991 120.2423 119.7667 119.9902 120.8683 119.1415 110.1624 111.6074 106.0596 111.6144 106.0645 111.0483 117.8317 122.1586 120.0097 120.0028 119.0218 120.9754 122.1914 117.8128 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 13 13 3 3 6 6 7 7 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 12 9 12 10 13 10 13 1 2 14 1 2 14 3 11 3 11 11 15 11 15 4 10 4 10 4 9 4 9 0.0237 -179.9885 180.0 -0.0122 -0.0379 179.982 179.9858 0.0057 61.9075 -61.8519 -179.9776 -118.1162 118.1243 -0.0013 179.9888 0.0047 0.0009 -179.9831 0.0237 -179.982 -179.9959 -0.0016 0.0012 179.9977 179.9845 -0.019 -179.9986 0.0047 0.0072 -179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 19154 LenC2= 3549 LenP2D= 11380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.02D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.01643 0.02154 0.02154 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.07525 0.09337 0.12732 0.16001 0.16028 0.16089 0.20152 0.22672 0.23282 0.23820 0.24491 0.24726 0.25000 0.25008 0.25227 0.27379 0.31791 0.32662 0.33167 0.34406 0.35075 0.35146 0.35227 0.42328 0.42478 0.46365 0.46437 0.46553 0.49034 RFO step: Lambda=-4.02223465D-06. 1 2 3 0.00071012 0.00000111 0.00000000 0.00000140 0.00000094 0.00000094 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 3.55658 3.55655 3.41857 3.41550 2.67603 2.67608 2.83530 2.65449 2.06737 2.66637 2.06987 2.07145 2.67552 2.66224 2.06669 2.08955 2.11572 2.07792 2.09238 2.10073 2.09007 2.09876 2.10179 2.08263 1.89701 1.95008 1.84114 1.95008 1.84115 1.97739 2.07213 2.11084 2.10022 2.09155 2.10836 2.08327 2.11612 2.07315 2.09391 0.00000 -3.14158 -3.14157 0.00003 -0.00002 -3.14158 3.14155 -0.00001 1.06502 -1.06465 -3.14141 -2.07654 2.07696 0.00020 3.14157 0.00002 -0.00003 -3.14159 0.00002 -3.14158 3.14158 -0.00002 0.00004 -3.14157 3.14159 -0.00002 3.14158 0.00000 -0.00001 -3.14159 0.00012 0.00012 -0.00049 -0.00063 0.00021 -0.00012 -0.00079 0.00005 -0.00012 -0.00003 -0.00006 0.00001 -0.00047 0.00013 -0.00012 -0.00006 0.00002 0.00004 -0.00003 -0.00012 0.00015 0.00002 -0.00007 0.00005 -0.00023 0.00011 -0.00019 0.00011 -0.00019 0.00033 -0.00015 0.00012 0.00004 -0.00005 -0.00014 0.00019 0.00011 -0.00019 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00153 0.00153 0.00079 0.00069 -0.00004 -0.00009 -0.00129 -0.00040 -0.00017 -0.00003 -0.00014 -0.00027 -0.00044 -0.00030 -0.00013 0.00019 0.00008 -0.00027 -0.00048 -0.00005 0.00052 0.00011 -0.00019 0.00008 -0.00058 0.00045 -0.00081 0.00045 -0.00081 0.00112 -0.00028 -0.00006 0.00034 -0.00043 0.00035 0.00009 0.00000 -0.00026 0.00026 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00184 -0.00222 0.00062 -0.00010 -0.00162 0.00043 -0.00021 0.00003 -0.00004 0.00024 -0.00073 0.00057 -0.00024 -0.00033 0.00004 0.00029 0.00021 -0.00084 0.00063 0.00011 -0.00041 0.00030 -0.00113 -0.00002 -0.00043 -0.00001 -0.00043 0.00189 -0.00040 0.00052 -0.00012 0.00003 -0.00113 0.00110 0.00046 -0.00055 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00075 0.00074 -0.00001 -0.00074 0.00075 -0.00001 0.00005 -0.00003 0.00004 -0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00141 0.00141 -0.00105 -0.00154 0.00058 -0.00019 -0.00292 0.00004 -0.00038 0.00000 -0.00018 -0.00003 -0.00117 0.00027 -0.00037 -0.00013 0.00011 0.00002 -0.00027 -0.00089 0.00116 0.00023 -0.00060 0.00038 -0.00171 0.00043 -0.00124 0.00044 -0.00124 0.00301 -0.00068 0.00045 0.00022 -0.00041 -0.00078 0.00119 0.00045 -0.00081 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00080 0.00080 -0.00001 -0.00080 0.00079 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 3.55798 3.55796 3.41753 3.41396 2.67661 2.67589 2.83238 2.65452 2.06699 2.66637 2.06969 2.07142 2.67435 2.66250 2.06632 2.08942 2.11583 2.07794 2.09211 2.09985 2.09123 2.09899 2.10119 2.08300 1.89529 1.95051 1.83990 1.95053 1.83991 1.98039 2.07145 2.11129 2.10044 2.09115 2.10758 2.08446 2.11658 2.07234 2.09427 0.00000 -3.14159 -3.14158 0.00003 0.00001 -3.14159 3.14159 -0.00002 1.06423 -1.06385 -3.14142 -2.07734 2.07776 0.00019 -3.14158 -0.00001 0.00000 3.14157 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14158 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000787 0.000174 0.003202 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.112932e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 8 8 9 11 6 7 8 9 12 10 13 14 11 11 15 1.8821 1.882 1.809 1.8074 1.4161 1.4161 1.5004 1.4047 1.094 1.411 1.0953 1.0962 1.4158 1.4088 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-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 6 6 7 5 5 9 5 5 10 1 1 1 2 2 5 3 3 6 7 7 11 4 4 9 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 9 12 12 10 13 13 2 5 14 5 14 14 6 11 11 11 15 15 9 10 10 119.7224 121.2218 119.0559 119.8845 120.3632 119.7523 120.2502 120.424 119.3259 108.6905 111.7315 105.4896 111.7316 105.4901 113.296 118.724 120.9422 120.3338 119.8371 120.8003 119.3626 121.245 118.783 119.972 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 13 13 3 3 6 6 7 7 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 12 9 12 10 13 10 13 1 2 14 1 2 14 3 11 3 11 11 15 11 15 4 10 4 10 4 9 4 -0.0002 -179.9995 -179.9988 0.0019 -0.0009 -179.9992 179.9978 -0.0005 61.0214 -61.0001 -179.9897 -118.9772 119.0013 0.0116 -180.0012 0.001 -0.0019 180.0003 0.001 180.0008 179.9993 -0.0009 0.0022 180.0014 -180.0 -0.0009 179.999 -0.0002 -0.0008 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.926400 0.000000 5.608503 5.608159 0.000000 6.876865 6.877290 3.235944 0.000000 2.714356 2.714498 3.987210 4.517723 0.000000 3.228943 3.228587 2.680674 4.026649 1.395087 0.000000 3.767888 3.768091 4.518039 3.987055 1.394963 2.416383 0.000000 1.784450 1.784486 5.174310 6.008799 1.491203 2.500378 2.499508 0.000000 4.506886 4.506698 1.728745 2.739138 2.416096 1.394906 2.790054 3.781972 0.000000 4.907376 4.907772 4.026629 2.680469 2.416063 2.790024 1.395004 3.781460 2.416181 0.000000 5.209625 5.209871 2.738846 1.728596 2.789907 2.416149 2.416368 4.281110 1.394886 1.395139 0.000000 3.056721 3.056066 2.803696 4.891727 2.158340 1.087850 3.403831 2.712006 2.153118 3.877867 3.400405 0.000000 4.017624 4.017897 5.604708 4.825801 2.163851 3.406889 1.086670 2.721100 3.876635 2.145526 3.395269 4.309905 0.000000 2.336975 2.337076 6.083443 6.471905 2.143039 3.411174 2.587674 1.094081 4.558737 3.980326 4.784017 3.774161 2.344979 0.000000 5.789536 5.790071 4.903481 2.824956 3.394616 3.877063 2.144633 4.642974 3.407861 1.087152 2.165534 4.964913 2.451601 4.644681 0.000000 1.1302806 0.3228843 0.2950495 -9.98861 -9.98788 -9.95090 -9.94037 -9.93962 -9.93888 -9.20747 -9.20622 -9.19734 -9.19733 -7.03312 -7.03192 -7.02321 -7.02321 -7.01940 -7.01850 -7.01809 -7.01724 -7.00918 -7.00917 -7.00868 -7.00867 -0.87398 -0.86061 -0.81707 -0.79326 -0.76927 -0.71030 -0.69858 -0.62053 -0.58831 -0.55576 -0.49659 -0.47800 -0.44807 -0.42894 -0.42638 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-0.52135 -0.00032 -0.01866 0.00037 -0.00241 -1.10769 0.43550 0.58450 0.79255 0.41444 1.02975 0.00204 -0.26229 1.23951 -1.44595 0.39746 1.46266 1.84268 0.48136 -2.16815 2.02644 2.82863 -0.00005 -0.03732 0.00834 -0.00003 0.05384 0.00009 -0.00001 0.07183 -0.00008 -0.07563 -0.00374 -0.08352 -0.11333 -0.00020 -0.23074 0.12270 -0.06268 0.04281 -0.09800 -0.14366 -0.03526 0.01607 0.08133 -0.02176 -0.00004 -0.04940 0.02314 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74384 1.22402 0.97423 1.01154 1.08810 0.91154 1.80063 1.79898 1.78851 0.22744 0.22748 0.22838 0.89696 0.87746 0.74359 0.90698 0.85390 0.61354 0.74384 1.22402 0.97423 1.01154 1.08810 0.91154 1.80062 1.79897 1.78853 0.22744 0.22748 0.22838 0.89693 0.87728 0.74379 0.90695 0.85361 0.61390 0.74383 1.22403 0.97461 1.00959 1.09247 0.91910 1.79955 1.78668 1.80230 0.22697 0.22812 0.22746 0.88954 0.72504 0.91670 0.84519 0.59840 0.95339 0.74382 1.22403 0.97457 1.00970 1.09208 0.91891 1.78240 1.80392 1.80222 0.22839 0.22667 0.22748 0.67113 0.94483 0.91540 0.50795 0.93194 0.95271 1.17433 0.81402 0.75827 0.28470 0.88171 0.93411 0.80494 -0.28593 -0.24299 0.22360 1.17433 0.81397 0.75247 0.52115 0.90931 0.95718 0.77119 -0.01482 0.17318 0.20041 1.17435 0.81405 0.75447 0.53999 0.92704 0.93928 0.76873 0.13111 0.17214 0.23292 1.17440 0.81386 0.70946 1.04066 0.91743 0.92469 0.75151 0.16297 0.34445 0.09212 1.17433 0.81391 0.74589 0.62831 0.92764 0.83158 0.84993 -0.00683 -0.10619 0.24468 1.17435 0.81406 0.75518 0.49496 0.92809 0.93163 0.77359 0.01626 0.06743 0.22000 1.17434 0.81392 0.74736 0.63205 0.80390 0.95386 0.84818 -0.05326 -0.02957 0.24244 0.51088 0.19672 0.51801 0.23294 0.51170 0.13759 0.51367 0.22036 0.2314 -2.5315 -0.0009 2.5421 -97.8905 -83.9474 -94.3393 -1.4667 -0.0015 0.0031 -5.8314 8.1117 -2.2803 -1.4667 -0.0015 0.0031 -28.1065 -63.8704 -0.0167 -1.7794 -30.0804 -0.0121 -8.6307 -13.1731 -0.0131 0.0028 -3317.9025 -767.5075 -408.4692 -16.5106 -0.0066 6.4772 0.0450 0.0237 0.0238 -654.9820 -620.1157 -212.3531 0.0183 -0.0071 8.9096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.058501 0.000000 5.780414 5.780174 0.000000 7.065110 7.065164 3.283482 0.000000 2.807907 2.807897 4.098571 4.632545 0.000000 3.326238 3.326025 2.772771 4.121286 1.416094 0.000000 3.874145 3.874341 4.627013 4.095347 1.416120 2.449331 0.000000 1.882060 1.882046 5.308984 6.132468 1.500376 2.541477 2.514023 0.000000 4.609326 4.609194 1.809032 2.815303 2.441459 1.404695 2.818123 3.824722 0.000000 5.026122 5.026305 4.121288 2.775506 2.451425 2.829058 1.410983 3.815428 2.445848 0.000000 5.327409 5.327453 2.812654 1.807405 2.825317 2.446744 2.439992 4.325472 1.415823 1.408795 0.000000 3.147902 3.147475 2.888042 4.982125 2.183658 1.094005 3.443916 2.767669 2.166849 3.923042 3.436029 0.000000 4.115055 4.115379 5.722339 4.944385 2.185427 3.445557 1.095328 2.724303 3.913425 2.168986 3.428302 4.355439 0.000000 2.417777 2.417773 6.233183 6.622737 2.180267 3.469355 2.631810 1.096163 4.621405 4.040727 4.851816 3.837113 2.376066 0.000000 5.926261 5.926525 4.978651 2.885138 3.447196 3.922631 2.183397 4.696004 3.433047 1.093645 2.166033 5.016584 2.507494 4.730353 0.000000 1.0695086 0.3055662 0.2808706 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= 144 144 144 144 144 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 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= 4095 NPrTT= 19154 LenC2= 3527 LenP2D= 11248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2108.49211474722 -2108.50450309685 -0.012388349626 -2108.61378674057 -0.109283643717 -2108.60872617828 0.005060562285 -2108.64993754210 -0.041211363819 -2108.65993222481 -0.009994682708 -2108.66007272703 -0.000140502224 -2108.66009606761 -0.000023340580 -2108.66009947504 -0.000003407428 -2108.66037365520 -0.000274180160 -2108.66037402617 -0.000000370968 -2108.66037390976 0.000000116412 -2108.66037407663 -0.000000166873 -2108.66037408388 -0.000000007255 -2108.66037408448 -0.000000000598 -2108.66037408451 -0.000000000027 -2108.66037408452 -0.000000000015 -2108.66037408 17 2.103009373062e+03 -6.866976042868e+03 1.720277141793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 4160749568 MDV= 4096527914 LenX= 4096527914 LenY= 4096504973 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10522738e-02 -9.95968710e-01 -3.63372139e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 6 6 6 6 6 6 6 1 1 1 1 0.014346325 0.016714196 0.032831860 0.014338689 0.016728434 -0.032795972 -0.020741167 0.032191654 0.000000868 -0.038350064 0.000699086 0.000007958 0.007833319 0.001384707 -0.000059568 0.000588992 0.006010736 0.000023069 0.001833349 -0.009246862 0.000035940 -0.013695166 -0.031107409 -0.000014528 0.017064979 -0.010572119 0.000015287 0.002316164 -0.009465652 -0.000019330 0.014353863 -0.007625240 -0.000012144 0.001521491 0.003922179 -0.000003252 0.003693154 -0.004675054 -0.000000742 -0.000012574 -0.002758277 -0.000009104 -0.005091355 -0.002200379 -0.000000343 0.038350064 0.013547764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2108.67450387348 -2108.67456296525 -0.000059091773 -2108.67455731731 0.000005647946 -2108.67456888515 -0.000011567839 -2108.67456898799 -0.000000102846 -2108.67456907536 -0.000000087369 -2108.67456907743 -0.000000002068 -2108.67456907788 -0.000000000452 -2108.67456907791 -0.000000000026 -2108.67456907789 0.000000000018 -2108.67456908 10 2.102152844352e+03 -6.817275514629e+03 1.695969256263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 4160749568 MDV= 4096527914 LenX= 4096527914 LenY= 4096504973 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.728250 -100.725612 -100.716079 -100.716076 -10.037671 -10.001675 -10.000279 -9.964501 -9.952061 -9.951644 -9.951519 -9.207118 -9.204492 -9.194738 -9.194723 -7.033281 -7.030718 -7.020925 -7.020921 -7.019142 -7.018362 -7.016435 -7.015747 -7.006853 -7.006848 -7.006345 -7.006339 -0.857330 -0.833279 -0.798161 -0.785190 -0.754504 -0.713263 -0.702878 -0.626363 -0.589867 -0.557917 -0.493559 -0.473680 -0.447113 -0.425429 -0.418151 -0.417766 -0.408704 -0.386680 -0.370483 -0.356161 -0.318524 -0.316252 -0.299345 -0.293945 -0.286303 -0.280624 -0.275737 -0.272262 -0.253437 -0.243134 -0.099173 -0.077177 -0.073858 -0.060073 -0.015198 -0.002887 0.068344 0.085931 0.086274 0.123710 0.134293 0.138564 0.171267 0.202201 0.223755 0.231231 0.265201 0.273047 0.282196 0.297569 0.306393 0.318726 0.332269 0.348229 0.353328 0.358842 0.369581 0.374760 0.383608 0.405381 0.409383 0.433631 0.463455 0.472652 0.495835 0.512822 0.575675 0.581429 0.595321 0.603630 0.611309 0.638918 0.645194 0.656752 0.682394 0.692705 0.713540 0.715361 0.733574 0.736338 0.759763 0.823030 0.847854 0.881262 0.917441 0.934780 0.944255 0.956150 1.000678 1.038512 1.060671 1.132112 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-0.01425 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00728 -0.16659 -0.00004 0.18567 0.00007 0.07463 -0.68406 -0.82624 0.26739 0.27247 0.17351 0.21107 0.96416 -0.00048 -0.00019 -0.95023 0.01442 -0.00949 0.00004 2.12729 -0.45639 -1.67989 -0.00039 -1.51544 -0.49777 -0.53929 0.00000 -0.00009 0.07115 0.86882 0.35233 0.00034 0.07745 -1.16682 2.20721 -1.41605 -0.22836 0.00315 1.88588 1.15387 0.00002 -0.38518 -0.42525 -0.00031 0.00019 -0.23950 -0.00017 1.06100 0.40336 0.61491 0.80155 0.40388 1.02582 0.00011 0.39514 1.14914 -1.43641 0.36925 1.39755 1.34452 1.25356 -2.09845 2.07861 2.84472 -0.03154 0.00001 0.00180 -0.00001 0.00588 0.00000 0.08749 0.00000 -0.06881 -0.00002 0.00228 -0.07700 -0.11262 -0.00002 -0.21420 0.15122 -0.06261 0.03657 -0.10024 -0.13673 -0.02475 0.03660 0.08563 -0.02142 0.00000 -0.04592 0.02918 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74386 1.22399 0.97452 1.01174 1.08953 0.92037 1.80024 1.79864 1.78793 0.22777 0.22784 0.22885 0.88841 0.86897 0.73063 0.92277 0.87642 0.65494 0.74386 1.22399 0.97452 1.01174 1.08953 0.92037 1.80024 1.79863 1.78794 0.22777 0.22784 0.22885 0.88842 0.86882 0.73079 0.92276 0.87619 0.65517 0.74385 1.22400 0.97490 1.00984 1.09441 0.92210 1.79858 1.78616 1.80247 0.22735 0.22854 0.22767 0.87350 0.71328 0.91623 0.85438 0.63294 0.96648 0.74385 1.22400 0.97487 1.00991 1.09439 0.92120 1.78099 1.80387 1.80235 0.22892 0.22691 0.22768 0.64765 0.94133 0.91457 0.53644 0.94633 0.96421 1.17437 0.81407 0.75857 0.32057 0.87385 0.92245 0.80205 -0.28521 -0.24008 0.22356 1.17437 0.81400 0.75409 0.53910 0.90240 0.95229 0.76293 -0.00127 0.16902 0.20192 1.17439 0.81407 0.75499 0.55430 0.91670 0.93244 0.76168 0.12916 0.15269 0.23607 1.17462 0.81385 0.71572 1.03768 0.89280 0.89433 0.70323 0.14664 0.30646 0.11855 1.17445 0.81394 0.74359 0.66457 0.90812 0.80311 0.83730 -0.02674 -0.09902 0.24584 1.17438 0.81409 0.75599 0.50963 0.91892 0.92705 0.76972 0.00913 0.07336 0.22342 1.17447 0.81395 0.74540 0.66801 0.77116 0.93917 0.83189 -0.03626 -0.05587 0.24287 0.50652 0.20142 0.51328 0.24102 0.50890 0.15490 0.50957 0.22435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl C C C C C C C H H H H 0.022566 0.022574 0.003334 0.010543 0.635806 -0.268842 -0.426490 -0.803876 -0.065180 -0.175705 -0.094776 0.292058 0.245704 0.336205 0.266081 0.00000 5.87945931e-02 -1.13435259e+00 -3.51466595e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1494 -2.8832 -0.0009 2.8871 -99.6623 -83.7674 -95.1055 -1.6202 -0.0014 0.0028 -6.8172 9.0777 -2.2604 -1.6202 -0.0014 0.0028 -30.7362 -68.6061 -0.0016 -1.0477 -33.0535 -0.0072 -8.6820 -14.2510 -0.0073 0.0032 -3503.3894 -794.9763 -439.5283 -17.4442 -0.0161 9.3247 0.0059 0.0070 -0.0151 -685.7497 -656.7919 -223.1961 0.0092 -0.0098 10.9561 0 -2108.6745691 5.86E-9 3.291E-4 -5.0684404,6.7490215,-1.6805811,-1.2046029,-0.0010281,0.0020531 C01 [X(C7H4Cl4)] 0.0587946 -1.1343526 -0.0003515 @ 0.000133889 0.000079190 0.000044248 0.000135166 0.000079822 -0.000044882 0.000312873 -0.000386747 -0.000001069 0.000629241 -0.000062817 0.000000354 0.000955227 -0.000182882 0.000000640 -0.000173730 0.000454310 -0.000000827 -0.000059056 0.000013468 0.000002118 -0.001298441 -0.000353361 -0.000001259 -0.000605812 -0.000151114 0.000002884 -0.000263517 -0.000190400 -0.000000895 -0.000286002 0.000676723 -0.000001099 0.000062524 -0.000165965 0.000000213 0.000022992 0.000079318 -0.000000498 0.000241806 0.000088120 0.000000363 0.000192840 0.000022334 -0.000000290 225.8868999999999 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092598 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 225.8868999999999 0 1 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14789.inp" -scrdir="/scratch/" chk=000092598-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 000092598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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| 0.001308 0.000329 0.003754 0.001169 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.543127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.4788065406 150 328 150 57 57 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 0 225.8868999999999 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.058501 0.000000 5.780414 5.780174 0.000000 7.065111 7.065165 3.283483 0.000000 2.807907 2.807897 4.098570 4.632545 0.000000 3.326238 3.326025 2.772771 4.121286 1.416093 0.000000 3.874146 3.874342 4.627013 4.095347 1.416121 2.449332 0.000000 1.882060 1.882046 5.308984 6.132468 1.500376 2.541477 2.514023 0.000000 4.609327 4.609194 1.809031 2.815303 2.441459 1.404695 2.818124 3.824723 0.000000 5.026123 5.026306 4.121289 2.775506 2.451426 2.829059 1.410983 3.815428 2.445849 0.000000 5.327410 5.327453 2.812653 1.807405 2.825318 2.446744 2.439993 4.325471 1.415823 1.408795 0.000000 3.147902 3.147475 2.888042 4.982126 2.183657 1.094005 3.443916 2.767669 2.166849 3.923042 3.436029 0.000000 4.115055 4.115379 5.722340 4.944386 2.185428 3.445557 1.095328 2.724303 3.913426 2.168987 3.428303 4.355439 0.000000 2.417777 2.417773 6.233183 6.622738 2.180267 3.469355 2.631810 1.096163 4.621406 4.040727 4.851817 3.837113 2.376066 0.000000 5.926261 5.926526 4.978651 2.885138 3.447197 3.922632 2.183398 4.696004 3.433048 1.093645 2.166034 5.016584 2.507495 4.730353 0.000000 C7H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:7,10,6,5,11,9,8,4,3,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s5;s5;s1s2s5;s3s6;s7;s4s9s10;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 1.0695086 0.3055662 0.2808706 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= 4095 NPrTT= 19154 LenC2= 3527 LenP2D= 11248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2108.52697970129 -2108.52611105836 0.000868642924 -2108.62573074563 -0.099619687267 -2108.62437739169 0.001353353936 -2108.67288422428 -0.048506832592 -2108.67417202311 -0.001287798823 -2108.67434336766 -0.000171344553 -2108.67436518952 -0.000021821863 -2108.67436705740 -0.000001867873 -2108.67456804204 -0.000200984643 -2108.67456839047 -0.000000348432 -2108.67456831206 0.000000078414 -2108.67456841676 -0.000000104700 -2108.67456842301 -0.000000006251 -2108.67456842362 -0.000000000612 -2108.67456842367 -0.000000000047 -2108.67456842366 0.000000000005 -2108.67456842 17 2.102152852205e+03 -6.817275485715e+03 1.695969258546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943295. IVT= 88420 IEndB= 88420 NGot= 4160749568 MDV= 4096527674 LenX= 4096527674 LenY= 4096504733 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= 11325 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859717. 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= 11325 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= 1.10D-14 2.08D-09 XBig12= 3.28D+02 1.24D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 6.19D+01 2.46D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 4.76D-01 1.50D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 1.54D-03 4.73D-03. 45 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 3.66D-07 7.65D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 3.83D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 6.44D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.208 0.263 109.562 0.000 0.004 70.521 285.577 -0.239 219.904 0.000 0.010 124.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.400S 2017-06-19T22:24:17.000+02:00 -100.72825 -100.72561 -100.71608 -100.71608 -10.03767 -10.00167 -10.00028 -9.96450 -9.95206 -9.95164 -9.95152 -9.20712 -9.20449 -9.19474 -9.19472 -7.03328 -7.03072 -7.02093 -7.02092 -7.01914 -7.01836 -7.01643 -7.01574 -7.00685 -7.00685 -7.00635 -7.00634 -0.85733 -0.83328 -0.79816 -0.78519 -0.75450 -0.71326 -0.70288 -0.62636 -0.58987 -0.55792 -0.49356 -0.47368 -0.44711 -0.42543 -0.41815 -0.41777 -0.40870 -0.38668 -0.37048 -0.35616 -0.31852 -0.31625 -0.29935 -0.29394 -0.28630 -0.28062 -0.27574 -0.27226 -0.25344 -0.24313 -0.09917 -0.07718 -0.07386 -0.06007 -0.01520 -0.00289 0.06834 0.08593 0.08627 0.12371 0.13429 0.13857 0.17127 0.20220 0.22376 0.23124 0.26520 0.27305 0.28220 0.29757 0.30639 0.31873 0.33227 0.34823 0.35333 0.35885 0.36958 0.37476 0.38361 0.40538 0.40938 0.43363 0.46346 0.47265 0.49583 0.51282 0.57567 0.58143 0.59532 0.60363 0.61131 0.63891 0.64520 0.65675 0.68239 0.69271 0.71354 0.71537 0.73357 0.73634 0.75976 0.82303 0.84785 0.88127 0.91744 0.93478 0.94426 0.95615 1.00068 1.03851 1.06067 1.13211 1.13995 1.20114 1.27996 1.40445 5.83517 5.83703 5.85989 5.86953 5.87596 5.87950 5.88771 5.89408 5.89729 5.90604 5.91023 5.93708 8.59805 8.67102 8.73558 8.88914 22.22053 22.45883 22.51586 22.55674 22.60891 22.65167 22.73945 217.47301 217.54419 217.63105 217.80240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl C C C C C C C H H H H 0.022562 0.022571 0.003337 0.010546 0.635800 -0.268818 -0.426504 -0.803875 -0.065176 -0.175689 -0.094798 0.292053 0.245707 0.336208 0.266078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl C C C C C C C 0.022562 0.022571 0.003337 0.010546 0.635800 0.023235 -0.180798 -0.467667 -0.065176 0.090388 -0.094798 0.00000 7.16813573e-02 -1.13359515e+00 -3.51218115e-04 1.60208338e+02 2.62713824e-01 1.09562235e+02 2.67085664e-04 3.80177701e-03 7.05213787e+01 -7.4831 -0.0027 0.0009 0.0016 3.7288 5.0689 18.0675 63.3928 111.7655 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 16.6725 63.3833 111.7650 129.4071 185.3361 200.9338 205.9825 288.8818 344.2391 371.8810 409.5367 437.5088 450.3887 555.7941 642.4309 652.2368 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