Gaussian 09 GINC-KIMIK2070 CBGUSER 000077598 EM64L-G09RevD.01 11-Jun-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 198.41129999999993 0 1 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8584.inp" -scrdir="/scratch/" chk=000077598.chk nprocshared=4 mem=3GB #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 000077598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 6 9 9 7 8 11 12 13 14 15 16 17 10 1.7794 1.7764 1.7762 1.4244 1.3722 1.2254 1.5211 1.5211 1.0971 1.0942 1.0953 1.0956 1.0951 1.0937 1.0956 1.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 10 2 3 9 3 9 9 116.0345 109.2162 109.2164 108.8527 111.8739 107.9045 109.7227 111.4237 110.3504 110.8793 108.6449 108.7511 106.6427 110.6838 112.747 110.9476 107.2122 108.122 106.9087 124.2606 110.9057 124.8337 109.4495 109.4747 109.6297 111.0058 108.6309 108.6279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 9 9 9 6 6 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 8 11 5 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 3 178.6755 -58.6872 61.0919 -29.9955 150.0833 -178.9123 -58.1265 59.8053 60.0547 -179.1596 -61.2277 -60.7332 60.0526 177.9844 -175.4604 64.4556 -55.4254 -54.4275 -174.5115 65.6075 65.2984 -54.7856 -174.6665 179.9264 -60.5147 60.3386 0.0057 119.5646 -119.5821 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= 3741 NPrTT= 17619 LenC2= 3393 LenP2D= 10853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.74D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00473 0.00475 0.00670 0.02022 0.03938 0.04908 0.05267 0.05483 0.05638 0.05780 0.05785 0.08403 0.10161 0.11601 0.15014 0.15815 0.15998 0.16014 0.16102 0.16242 0.17471 0.19276 0.20105 0.22693 0.23607 0.25259 0.26975 0.27243 0.27723 0.28706 0.29670 0.30851 0.31211 0.33283 0.34049 0.34182 0.34197 0.34268 0.34381 0.34698 0.37057 0.39150 0.53397 0.98129 RFO step: Lambda=-5.38084115D-08. 1 2 3 0.00165457 0.00000157 0.00000000 0.00000153 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.47888 3.52899 3.52145 2.87830 2.58814 2.35477 2.88673 2.89722 2.09006 2.08789 2.08418 2.08558 2.08830 2.08419 2.08584 2.94204 2.03906 1.82955 1.88932 1.85599 2.00128 1.94998 1.92828 1.91144 1.93805 1.93376 1.89281 1.89268 1.89405 1.91019 1.94029 1.93057 1.88541 1.89152 1.90466 2.20738 1.91289 2.16292 1.90616 1.90531 1.92740 1.90893 1.89709 1.91881 2.70993 -1.42986 0.64232 -0.01989 3.12059 -3.11355 -1.02362 1.08256 1.10045 -3.09281 -0.98663 -1.11068 0.97924 3.08542 -3.11535 1.08650 -1.03247 -1.08014 3.12171 1.00274 1.14211 -0.93923 -3.05820 3.07820 -1.11425 0.97473 -0.06447 2.02627 -2.16794 -0.00004 0.00005 -0.00006 0.00010 -0.00003 0.00007 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00012 0.00040 -0.00050 0.00018 -0.00013 0.00008 0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00003 0.00005 -0.00015 0.00031 -0.00013 -0.00011 0.00007 0.00002 0.00010 0.00004 -0.00015 0.00006 0.00001 -0.00005 -0.00023 0.00020 0.00009 0.00004 -0.00013 0.00002 -0.00005 0.00018 -0.00013 -0.00008 0.00001 0.00001 0.00003 -0.00052 0.00055 0.00075 0.00069 0.00081 -0.00023 -0.00060 0.00043 0.00060 0.00046 0.00022 0.00038 0.00024 0.00023 0.00039 0.00025 -0.00033 -0.00035 -0.00058 -0.00037 -0.00040 -0.00062 -0.00036 -0.00039 -0.00061 -0.00206 -0.00248 -0.00244 -0.00242 -0.00284 -0.00280 0.00000 0.00018 -0.00013 0.00012 -0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00013 0.00001 0.00005 0.00003 0.00003 -0.00005 -0.00007 0.00012 -0.00003 0.00001 0.00002 0.00006 -0.00008 0.00000 -0.00005 0.00005 0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00014 0.00007 -0.00008 -0.00024 0.00006 0.00039 0.00038 0.00035 -0.00021 -0.00032 0.00017 0.00006 0.00013 0.00031 0.00020 0.00026 0.00020 0.00009 0.00015 0.00002 0.00009 0.00012 -0.00004 0.00003 0.00006 0.00007 0.00014 0.00017 -0.00075 -0.00081 -0.00101 -0.00085 -0.00091 -0.00112 -0.00011 0.00058 -0.00062 0.00030 -0.00014 0.00009 0.00001 -0.00011 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00015 0.00018 -0.00012 -0.00006 0.00010 0.00005 0.00005 -0.00003 -0.00004 0.00003 0.00001 -0.00003 -0.00017 0.00012 0.00009 -0.00001 -0.00008 0.00004 0.00001 0.00014 -0.00014 -0.00004 0.00016 0.00008 -0.00005 -0.00076 0.00061 0.00114 0.00108 0.00116 -0.00044 -0.00092 0.00061 0.00066 0.00058 0.00053 0.00058 0.00050 0.00043 0.00048 0.00040 -0.00030 -0.00026 -0.00045 -0.00041 -0.00037 -0.00056 -0.00029 -0.00025 -0.00044 -0.00281 -0.00329 -0.00345 -0.00327 -0.00376 -0.00391 3.47877 3.52957 3.52083 2.87860 2.58800 2.35486 2.88673 2.89711 2.09006 2.08787 2.08417 2.08560 2.08833 2.08415 2.08584 2.94201 2.03904 1.82940 1.88949 1.85587 2.00121 1.95008 1.92833 1.91148 1.93802 1.93372 1.89284 1.89270 1.89402 1.91002 1.94042 1.93066 1.88540 1.89144 1.90470 2.20738 1.91303 2.16277 1.90611 1.90546 1.92748 1.90888 1.89633 1.91943 2.71108 -1.42878 0.64348 -0.02033 3.11968 -3.11294 -1.02297 1.08314 1.10098 -3.09223 -0.98613 -1.11025 0.97972 3.08583 -3.11565 1.08624 -1.03292 -1.08055 3.12134 1.00218 1.14182 -0.93948 -3.05864 3.07539 -1.11754 0.97128 -0.06774 2.02251 -2.17185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.007317 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.589894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 6 9 9 7 8 11 12 13 14 15 16 17 10 1.8409 1.8675 1.8635 1.5231 1.3696 1.2461 1.5276 1.5331 1.106 1.1049 1.1029 1.1036 1.1051 1.1029 1.1038 1.5569 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 10 2 3 9 3 9 9 116.8293 104.8255 108.2498 106.3403 114.6647 111.7256 110.4823 109.5173 111.0421 110.7963 108.4501 108.4427 108.5208 109.4457 111.1707 110.6134 108.026 108.3762 109.1291 126.4734 109.6005 123.9261 109.2148 109.166 110.4321 109.3736 108.6951 109.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 9 9 9 6 6 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 8 11 5 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 155.2677 -81.9247 36.8023 -1.1398 178.7967 -178.3931 -58.6493 62.0259 63.0513 -177.2049 -56.5297 -63.6373 56.1065 176.7817 -178.4962 62.2519 -59.1561 -61.8874 178.8607 57.4527 65.4379 -53.8141 -175.222 176.3677 -63.8418 55.8477 -3.6938 116.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.902898 0.000000 2.903168 2.927887 0.000000 3.939277 2.994207 2.992079 0.000000 2.890827 3.640696 3.640588 2.297346 0.000000 5.021543 3.971280 4.415208 1.424379 2.764005 0.000000 6.302340 4.825225 5.128094 2.401863 4.229682 1.521132 0.000000 5.079628 3.784868 5.152794 2.401861 3.065703 1.521126 2.520272 0.000000 2.696284 2.677266 2.677027 1.372189 1.225422 2.372231 3.675821 2.851286 0.000000 1.779378 1.776408 1.776184 2.378903 2.432063 3.635661 4.726368 3.925305 1.514363 0.000000 5.270450 4.778878 4.850394 2.059741 2.601832 1.097141 2.131596 2.154979 2.651514 4.111673 0.000000 7.168956 5.712238 6.193099 3.361005 4.882575 2.174161 1.094189 2.789700 4.523143 5.677800 2.487306 0.000000 6.557224 5.306878 5.000793 2.650644 4.525376 2.161577 1.095327 3.470031 3.947132 4.956267 2.467546 1.778570 0.000000 6.410186 4.476701 5.081517 2.671778 4.749598 2.168435 1.095603 2.791336 3.978375 4.733631 3.054745 1.779977 1.757123 0.000000 6.113747 4.819317 6.211708 3.354871 3.930684 2.165625 2.735620 1.095138 3.881320 5.016583 2.534187 2.554502 3.752297 3.086575 0.000000 4.488255 3.707068 5.155120 2.734619 2.508621 2.190087 3.485433 1.093680 2.626712 3.684519 2.497678 3.776320 4.325284 3.820169 1.761904 0.000000 5.087217 3.211514 5.053789 2.639343 3.652782 2.169248 2.827469 1.095552 3.142899 3.833259 3.070830 3.216146 3.812883 2.656425 1.773676 1.758791 0.000000 1.2752797 0.5617404 0.5376627 -10.08496 -10.06751 -9.97484 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-0.02047 0.08409 0.13983 -0.02941 0.00591 0.00126 0.00208 -0.00510 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22397 0.97480 1.01076 1.09615 0.89766 1.79026 1.79387 1.80340 0.22818 0.22774 0.22671 0.76677 0.81393 0.93811 0.65513 0.69807 0.91369 0.74386 1.22397 0.97479 1.01071 1.09562 0.90075 1.80297 1.80189 1.78277 0.22685 0.22685 0.22896 0.93121 0.91863 0.66943 0.91716 0.88818 0.48035 0.74387 1.22397 0.97471 1.01101 1.09550 0.90071 1.80254 1.78856 1.79647 0.22687 0.22834 0.22741 0.92620 0.74477 0.84841 0.90452 0.59991 0.76212 1.13228 0.85937 0.94494 0.87927 0.99319 1.19368 1.27585 0.12156 0.35916 0.45751 1.13253 0.85911 0.98103 0.84837 1.30515 1.07037 1.00569 0.41543 0.21978 0.32874 1.17438 0.81414 0.75091 0.49738 0.72067 0.90306 0.95103 -0.00811 0.06418 0.09981 1.17419 0.81429 0.72690 0.68673 0.89889 0.89677 0.94055 0.16882 0.16143 0.23028 1.17418 0.81432 0.72626 0.68263 0.93931 0.92392 0.88007 0.24081 0.20434 0.13444 1.17451 0.81401 0.80269 0.11677 0.85751 0.84153 0.78019 -0.06520 0.05965 0.13103 1.17451 0.81368 0.69736 1.08971 0.88001 0.83019 0.82210 0.21117 0.20564 0.19359 0.51884 0.24659 0.51136 0.27136 0.51257 0.25052 0.51155 0.26138 0.51166 0.26026 0.51408 0.22668 0.51047 0.25852 -2.7041 0.6250 -0.7940 2.8868 -73.7089 -83.3842 -79.3145 0.8719 0.3237 2.4232 5.0936 -4.5816 -0.5120 0.8719 0.3237 2.4232 -121.2947 -20.6384 24.3474 -33.2975 -13.2535 11.4396 -34.7859 -4.9522 5.5780 0.9695 -1912.8515 -578.5322 -470.1445 -31.0016 11.8610 -19.2456 2.1106 7.1795 -15.2260 -413.4609 -413.1814 -175.4191 0.9230 7.1907 -4.9170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.023142 0.000000 3.018963 3.044458 0.000000 4.019142 3.101465 3.037722 0.000000 2.977608 3.732959 3.809750 2.336131 0.000000 5.260117 4.465979 4.445281 1.523133 2.820563 0.000000 6.369616 5.297293 4.852704 2.417471 4.214915 1.527590 0.000000 5.789646 4.635447 5.496698 2.476498 3.305600 1.533145 2.576575 0.000000 2.795350 2.788377 2.806268 1.369586 1.246089 2.465505 3.655774 3.159974 0.000000 1.840944 1.867462 1.863471 2.393774 2.478318 3.825852 4.758489 4.474142 1.556861 0.000000 5.206848 5.050164 4.680094 2.119222 2.483664 1.106014 2.192624 2.181857 2.560731 4.055695 0.000000 7.299337 6.307648 5.916056 3.397921 4.890822 2.163793 1.104865 2.853847 4.538529 5.766538 2.551092 0.000000 6.293764 5.513060 4.428286 2.646123 4.395639 2.181691 1.102902 3.526561 3.776618 4.719863 2.525575 1.791204 0.000000 6.647453 5.072275 4.951532 2.672000 4.791176 2.179154 1.103643 2.823075 4.031549 4.902108 3.108119 1.791722 1.791008 0.000000 6.784721 5.738319 6.477346 3.441935 4.108816 2.167905 2.844958 1.105080 4.137995 5.527718 2.548914 2.677315 3.854990 3.188073 0.000000 5.277051 4.417798 5.572769 2.750536 2.789435 2.188211 3.526928 1.102904 2.936959 4.242233 2.499656 3.854714 4.355313 3.830666 1.786591 0.000000 6.068612 4.347464 5.582782 2.716844 3.988415 2.181835 2.828583 1.103777 3.567228 4.607080 3.099114 3.212162 3.826595 2.626461 1.791256 1.797936 0.000000 1.1837734 0.5102705 0.4857082 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3741 NPrTT= 17619 LenC2= 3358 LenP2D= 10664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.16D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1724.37593169117 -1723.73916964999 0.636762041177 -1724.33080393319 -0.591634283197 -1724.61835064626 -0.287546713070 -1724.62877111371 -0.010420467454 -1724.64169049597 -0.012919382261 -1724.64304661065 -0.001356114677 -1724.64323922647 -0.000192615822 -1724.64327435343 -0.000035126957 -1724.64328620044 -0.000011847017 -1724.64337286036 -0.000086659917 -1724.64337298233 -0.000000121968 -1724.64337276427 0.000000218058 -1724.64337322103 -0.000000456754 -1724.64337327073 -0.000000049702 -1724.64337327141 -0.000000000679 -1724.64337327149 -0.000000000083 -1724.64337327149 0.000000000004 -1724.64337327 18 1.720032075726e+03 -5.824363748389e+03 1.510307711086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06389392e+00 2.45896452e-01 -3.12403328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.025543670 -0.021637955 0.001907496 -0.006383339 0.010483691 -0.037680726 0.008497828 0.032879307 0.019913002 0.030873073 0.025272633 -0.005543682 0.000042357 -0.028037029 0.008445776 -0.041993193 -0.018652126 0.001346421 0.006974875 0.010276448 0.002107862 -0.001574222 -0.006044719 -0.008529709 -0.011045159 0.010031861 0.005473464 -0.004168731 -0.008275258 0.009589150 0.000548347 -0.006155035 0.005299210 -0.003775499 -0.004138065 -0.000157858 -0.001051538 0.002654883 0.005925593 0.000221821 0.002646014 -0.006076691 -0.005357510 -0.001322904 0.000021730 0.003051612 -0.005519205 0.002244517 -0.000404391 0.005537459 -0.004285555 0.041993193 0.013895958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.66412779282 -1724.66415245477 -0.000024661957 -1724.66415254347 -0.000000088701 -1724.66415253075 0.000000012727 -1724.66415265034 -0.000000119590 -1724.66415265653 -0.000000006188 -1724.66415265676 -0.000000000236 -1724.66415265680 -0.000000000040 -1724.66415265679 0.000000000014 -1724.66415266 9 1.719223533667e+03 -5.758601415606e+03 1.478153395819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 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 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 -100.731446 -100.731051 -100.731028 -18.832858 -18.795567 -10.092010 -10.069638 -9.985884 -9.907052 -9.906587 -9.209998 -9.209707 -9.209620 -7.036821 -7.036710 -7.036489 -7.021759 -7.021383 -7.021343 -7.021317 -7.020909 -7.020845 -1.042565 -0.965573 -0.865289 -0.772200 -0.771625 -0.745603 -0.651300 -0.644946 -0.569424 -0.515449 -0.486082 -0.457356 -0.444291 -0.426483 -0.418689 -0.409291 -0.380859 -0.371500 -0.361417 -0.342655 -0.334642 -0.317157 -0.312376 -0.309512 -0.303194 -0.288430 -0.285593 -0.279106 -0.271984 -0.255115 -0.106917 -0.098365 -0.052427 -0.006044 0.035013 0.070835 0.097188 0.102431 0.113718 0.131302 0.145574 0.160774 0.171245 0.173913 0.185841 0.197710 0.240541 0.249229 0.260899 0.271361 0.278969 0.292115 0.313994 0.324666 0.340219 0.349050 0.367154 0.387502 0.411128 0.445451 0.457986 0.469907 0.550119 0.552276 0.572740 0.582467 0.616903 0.632158 0.668999 0.680647 0.708309 0.708882 0.719317 0.752048 0.784088 0.805537 0.819536 0.833346 0.875454 0.918133 0.932848 0.938758 0.978611 1.006911 1.035312 1.052592 1.081648 1.100614 1.114650 1.195973 1.231972 1.243201 1.632670 1.703633 5.841630 5.843723 5.862973 5.868840 5.878231 5.885709 5.888926 5.892045 5.894082 8.551496 8.670495 8.714621 22.326756 22.454005 22.491889 22.604099 22.613012 41.480456 41.507982 217.422506 217.547455 217.598755 137.016948 137.016948 137.016905 29.115332 29.116799 15.960692 15.957179 15.960900 15.955991 15.956202 21.398439 21.398303 21.398397 20.478345 20.477891 20.478257 20.498118 20.498096 20.498668 20.498164 20.498720 20.498833 2.485424 2.809932 2.307091 3.111881 3.147740 1.638416 2.180847 1.392467 2.006714 1.633810 1.888705 1.778478 2.147361 1.501481 1.986092 1.668046 1.646350 1.343505 1.085782 1.679970 1.279959 1.778417 2.296776 2.140178 2.372916 2.477249 2.491323 2.420229 2.631463 2.589038 2.546339 3.050888 2.696803 2.615418 2.455027 1.405057 1.085402 1.176795 2.154560 1.080728 1.030749 1.018515 1.185698 1.098913 1.752735 1.458338 1.701802 1.622883 1.710292 1.508939 1.774927 2.208767 1.050299 1.656623 1.863335 1.733684 2.285493 2.188122 2.149849 2.355702 2.759276 2.769815 3.014266 2.743553 3.270755 3.221541 2.635157 2.968215 2.930018 2.984153 3.045915 2.948789 3.021621 3.134828 2.707437 3.025721 3.019938 2.981915 3.088073 3.074407 3.136093 3.134578 3.438363 3.026592 3.016986 3.119287 2.666529 2.629605 2.594500 3.381570 2.783535 2.788041 5.081812 5.276479 16.520829 16.522918 16.527848 16.543613 16.512933 16.534000 16.542204 16.548751 16.562425 34.745796 34.774328 34.800590 57.407517 57.409739 57.385309 57.374315 57.396075 105.849851 105.842098 561.636756 561.773121 561.829404 1.719223533667D+03 PT818.200S 2017-06-11T09:19:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C H H H H H H H 0.196938 0.175040 0.194112 -0.216819 -0.166191 0.032548 -0.698847 -0.720267 0.487302 -0.917961 0.234571 0.217272 0.236906 0.227072 0.228078 0.259240 0.231006 0.00000 -10.09201 -10.06964 -9.98588 -9.90705 -9.90659 -9.21000 -9.20971 -9.20962 -7.03682 -7.03671 -7.03649 -7.02176 -7.02138 -7.02134 -7.02132 -7.02091 -7.02085 -1.04256 -0.96557 -0.86529 -0.77220 -0.77163 -0.74560 -0.65130 -0.64495 -0.56942 -0.51545 -0.48608 -0.45736 -0.44429 -0.42648 -0.41869 -0.40929 -0.38086 -0.37150 -0.36142 -0.34266 -0.33464 -0.31716 -0.31238 -0.30951 -0.30319 -0.28843 -0.28559 -0.27911 -0.27198 -0.25511 -0.10692 -0.09836 -0.05243 -0.00604 0.03501 0.07084 0.09719 0.10243 0.11372 0.13130 0.14557 0.16077 0.17124 0.17391 0.18584 0.19771 0.24054 0.24923 0.26090 0.27136 0.27897 0.29212 0.31399 0.32467 0.34022 0.34905 0.36715 0.38750 0.41113 0.44545 0.45799 0.46991 0.55012 0.55228 0.57274 0.58247 0.61690 0.63216 0.66900 0.68065 0.70831 0.70888 0.71932 0.75205 0.78409 0.80554 0.81954 0.83335 0.87545 0.91813 0.93285 0.93876 0.97861 1.00691 1.03531 1.05259 1.08165 1.10061 1.11465 1.19597 1.23197 1.24320 1.63267 1.70363 5.84163 5.84372 5.86297 5.86884 5.87823 5.88571 5.88893 5.89204 5.89408 8.55150 8.67049 8.71462 22.32676 22.45400 22.49189 22.60410 22.61301 41.48046 41.50798 217.42251 217.54746 217.59875 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 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 -100.73145 -100.73105 -100.73103 -18.83286 -18.79557 -10.09201 -10.06964 -9.98588 -9.90705 -9.90659 -9.21000 -9.20971 -9.20962 -7.03682 -7.03671 -7.03649 -7.02176 -7.02138 -7.02134 -7.02132 -7.02091 -7.02085 -1.04256 -0.96557 -0.86529 -0.77220 -0.77163 -0.74560 -0.65130 -0.64495 -0.56942 -0.51545 -0.48608 -0.45736 -0.44429 -0.42648 -0.41869 -0.40929 -0.38086 -0.37150 -0.36142 -0.34266 -0.33464 -0.31716 -0.31238 -0.30951 -0.30319 -0.28843 -0.28559 -0.27911 -0.27198 -0.25511 -0.10692 -0.09836 -0.05243 -0.00604 0.03501 0.07084 0.09719 0.10243 0.11372 0.13130 0.14557 0.16077 0.17124 0.17391 0.18584 0.19771 0.24054 0.24923 0.26090 0.27136 0.27897 0.29212 0.31399 0.32467 0.34022 0.34905 0.36715 0.38750 0.41113 0.44545 0.45799 0.46991 0.55012 0.55228 0.57274 0.58247 0.61690 0.63216 0.66900 0.68065 0.70831 0.70888 0.71932 0.75205 0.78409 0.80554 0.81954 0.83335 0.87545 0.91813 0.93285 0.93876 0.97861 1.00691 1.03531 1.05259 1.08165 1.10061 1.11465 1.19597 1.23197 1.24320 1.63267 1.70363 5.84163 5.84372 5.86297 5.86884 5.87823 5.88571 5.88893 5.89204 5.89408 8.55150 8.67049 8.71462 22.32676 22.45400 22.49189 22.60410 22.61301 41.48046 41.50798 217.42251 217.54746 217.59875 -0.00015 -0.00274 0.39717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00557 -0.11513 -0.01917 -0.00001 -0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00093 0.00106 0.01572 0.02850 -0.00466 -0.00166 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0.41148 -1.00735 0.60480 1.51696 0.07343 -0.94060 -0.06712 -0.20004 0.36160 -0.35631 0.28195 0.12845 -0.59264 -0.06482 -0.05509 -0.13591 -0.22882 -0.27114 0.06676 0.45376 0.55210 0.50872 0.00049 0.00640 0.12999 -0.03829 0.06312 -0.08998 -0.00082 0.05312 0.11626 -0.00483 -0.21534 -0.06858 -0.39483 -0.28032 0.39721 -0.74631 0.27595 -0.37461 0.28309 0.95155 -1.28153 -0.55475 0.39078 0.68313 -0.34694 0.45746 1.80256 0.12721 0.27899 -0.34917 -0.13720 0.12978 -0.02316 -0.00453 -0.00394 0.01088 0.01763 0.00215 -0.01199 -0.01755 -0.00286 0.03165 0.00289 -0.01516 0.00574 -0.08862 0.03217 -0.10062 0.09924 -0.00829 -0.00496 0.00617 0.00007 -0.00325 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74388 1.22395 0.97499 1.01090 1.09918 0.90366 1.78917 1.79611 1.80115 0.22850 0.22772 0.22722 0.74974 0.84027 0.90570 0.66821 0.77773 0.88774 0.74388 1.22395 0.97494 1.01119 1.09654 0.91089 1.80339 1.80226 1.78069 0.22717 0.22721 0.22957 0.93273 0.91883 0.63695 0.95096 0.92439 0.49675 0.74388 1.22396 0.97492 1.01124 1.09661 0.91007 1.80360 1.78572 1.79704 0.22711 0.22902 0.22773 0.93590 0.70265 0.85122 0.95102 0.60285 0.81153 1.13243 0.85924 0.95436 0.89897 0.98171 1.19378 1.23504 0.15612 0.37805 0.44679 1.13257 0.85909 0.98255 0.85560 1.30896 1.04407 1.01133 0.42999 0.22656 0.34603 1.17455 0.81405 0.75497 0.54181 0.66478 0.89900 0.94710 0.01419 0.05383 0.10468 1.17422 0.81433 0.72662 0.69322 0.90095 0.88371 0.93804 0.16988 0.14552 0.23092 1.17422 0.81435 0.72701 0.68563 0.92841 0.91528 0.87858 0.21195 0.19685 0.14051 1.17458 0.81413 0.80509 0.13644 0.84754 0.84248 0.76405 -0.08147 0.04718 0.14664 1.17484 0.81360 0.70484 1.09640 0.84597 0.78314 0.75843 0.19278 0.19039 0.18055 0.51296 0.24697 0.50679 0.28028 0.50848 0.25285 0.50770 0.26181 0.50674 0.27310 0.50854 0.23871 0.50731 0.26357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C H H H H H H H 0.144179 0.107703 0.113914 -0.236472 -0.196748 0.031038 -0.677404 -0.672792 0.503347 -0.740945 0.240073 0.212928 0.238673 0.230487 0.220155 0.252743 0.229120 0.00000 -1.41146075e+00 1.81182270e-01 -1.58149079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5876 0.4605 -0.4020 3.6393 -73.3198 -83.6849 -78.9675 0.5288 -0.0406 2.5908 5.3376 -5.0275 -0.3101 0.5288 -0.0406 2.5908 -149.2693 -34.6032 9.1524 -44.1148 -20.5431 6.3953 -42.7172 -11.1258 2.0085 -0.3395 -2141.1129 -640.5856 -493.5386 -89.2407 -32.0421 -73.5398 -4.6110 -45.7460 -24.4856 -467.5818 -452.3840 -188.0243 -10.5906 -8.8819 -25.2728 0 -1724.6641527 4.107E-9 3.916E-5 3.9684109,-3.7378545,-0.2305564,0.3931298,-0.0301533,1.9261707 C01 [X(C5H7Cl3O2)] -1.4114607 0.1811823 -0.1581491 @ -0.000028467 0.000015363 -0.000012936 -0.000005878 -0.000000339 -0.000048760 -0.000003588 -0.000051647 -0.000036528 0.000108478 0.000030885 0.000017003 -0.000002316 -0.000064389 0.000018539 -0.000121969 -0.000065559 -0.000004746 0.000005637 -0.000004535 -0.000010286 0.000031812 0.000025219 0.000024422 -0.000034982 0.000089493 -0.000055219 0.000053684 0.000015421 0.000125589 0.000002477 0.000003506 -0.000001439 0.000003129 0.000001825 0.000002956 0.000004069 0.000005224 -0.000002984 -0.000002334 0.000005935 -0.000003303 -0.000005829 -0.000000114 -0.000000800 -0.000001738 -0.000004201 -0.000005528 -0.000002184 -0.000002087 -0.000005978 198.41129999999993 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000077598 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.41129999999993 0 1 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20820.inp" -scrdir="/scratch/" chk=000077598-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 000077598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000058 0.044549 0.015929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.348264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.5603225119 138 304 138 52 52 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 0 198.41129999999993 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.023142 0.000000 3.018963 3.044459 0.000000 4.019142 3.101465 3.037722 0.000000 2.977608 3.732958 3.809750 2.336131 0.000000 5.260116 4.465979 4.445281 1.523133 2.820563 0.000000 6.369616 5.297293 4.852704 2.417471 4.214915 1.527590 0.000000 5.789645 4.635447 5.496697 2.476497 3.305600 1.533145 2.576576 0.000000 2.795350 2.788377 2.806268 1.369585 1.246089 2.465505 3.655774 3.159974 0.000000 1.840944 1.867461 1.863471 2.393775 2.478318 3.825852 4.758489 4.474142 1.556862 0.000000 5.206848 5.050165 4.680094 2.119222 2.483664 1.106013 2.192624 2.181856 2.560731 4.055695 0.000000 7.299337 6.307649 5.916056 3.397921 4.890822 2.163793 1.104865 2.853847 4.538529 5.766538 2.551091 0.000000 6.293764 5.513061 4.428286 2.646123 4.395639 2.181690 1.102901 3.526560 3.776619 4.719863 2.525575 1.791203 0.000000 6.647454 5.072275 4.951532 2.672001 4.791176 2.179155 1.103643 2.823075 4.031549 4.902108 3.108119 1.791722 1.791008 0.000000 6.784721 5.738319 6.477346 3.441935 4.108816 2.167906 2.844959 1.105081 4.137995 5.527719 2.548913 2.677315 3.854990 3.188073 0.000000 5.277050 4.417798 5.572769 2.750535 2.789434 2.188211 3.526928 1.102904 2.936959 4.242233 2.499655 3.854714 4.355312 3.830666 1.786591 0.000000 6.068613 4.347464 5.582782 2.716844 3.988414 2.181835 2.828583 1.103776 3.567228 4.607081 3.099114 3.212162 3.826594 2.626461 1.791256 1.797936 0.000000 C5H7Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:7,8,6,9,10,1,2,3,5,4/E:(1,2)(6,7,8)/CRV:4.3,9.1/rA:17ClClClOO1CCCC3CHHHHHHH/rB:;;;;s4;s6;s6;s4s5;s1s2s3s9;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.1837732 0.5102705 0.4857082 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= 17619 LenC2= 3358 LenP2D= 10664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.16D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1724.39833784035 -1723.65115359133 0.747184249026 -1724.32007864876 -0.668925057439 -1724.63338651812 -0.313307869361 -1724.64517620302 -0.011789684898 -1724.66169051147 -0.016514308451 -1724.66368793474 -0.001997423265 -1724.66396963525 -0.000281700515 -1724.66410332240 -0.000133687144 -1724.66412455383 -0.000021231428 -1724.66412513963 -0.000000585801 -1724.66417444842 -0.000049308797 -1724.66417471243 -0.000000264004 -1724.66417469043 0.000000021993 -1724.66417471372 -0.000000023284 -1724.66417472376 -0.000000010043 -1724.66417472434 -0.000000000578 -1724.66417472433 0.000000000005 -1724.66417472434 -0.000000000009 -1724.66417472 19 1.719223407354e+03 -5.758600894374e+03 1.478152989784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 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= 8.28D-15 1.85D-09 XBig12= 1.33D+02 3.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.28D-15 1.85D-09 XBig12= 8.27D+01 2.45D+00. 51 vectors produced by pass 2 Test12= 8.28D-15 1.85D-09 XBig12= 4.91D-01 1.21D-01. 51 vectors produced by pass 3 Test12= 8.28D-15 1.85D-09 XBig12= 5.34D-04 3.03D-03. 37 vectors produced by pass 4 Test12= 8.28D-15 1.85D-09 XBig12= 1.83D-07 5.58D-05. 7 vectors produced by pass 5 Test12= 8.28D-15 1.85D-09 XBig12= 2.31D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 8.28D-15 1.85D-09 XBig12= 4.03D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.513 5.901 88.020 5.429 1.380 81.505 137.229 16.878 172.270 15.148 17.108 157.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT440.600S 2017-06-18T00:02:50.000+02:00 -100.73145 -100.73105 -100.73104 -18.83286 -18.79557 -10.09201 -10.06964 -9.98588 -9.90705 -9.90659 -9.21001 -9.20973 -9.20961 -7.03683 -7.03673 -7.03648 -7.02177 -7.02137 -7.02135 -7.02134 -7.02090 -7.02087 -1.04257 -0.96557 -0.86529 -0.77221 -0.77163 -0.74561 -0.65130 -0.64494 -0.56943 -0.51545 -0.48609 -0.45736 -0.44429 -0.42649 -0.41869 -0.40930 -0.38086 -0.37150 -0.36142 -0.34266 -0.33464 -0.31715 -0.31239 -0.30951 -0.30320 -0.28843 -0.28561 -0.27911 -0.27199 -0.25512 -0.10692 -0.09837 -0.05243 -0.00605 0.03501 0.07083 0.09719 0.10243 0.11371 0.13129 0.14557 0.16076 0.17123 0.17391 0.18583 0.19771 0.24054 0.24922 0.26089 0.27135 0.27897 0.29210 0.31400 0.32468 0.34025 0.34907 0.36717 0.38750 0.41112 0.44546 0.45799 0.46991 0.55010 0.55227 0.57274 0.58247 0.61690 0.63215 0.66901 0.68066 0.70830 0.70892 0.71933 0.75202 0.78408 0.80555 0.81953 0.83334 0.87545 0.91813 0.93286 0.93875 0.97859 1.00691 1.03531 1.05258 1.08164 1.10061 1.11465 1.19598 1.23199 1.24320 1.63265 1.70363 5.84166 5.84374 5.86299 5.86883 5.87824 5.88571 5.88894 5.89206 5.89409 8.55150 8.67048 8.71463 22.32675 22.45401 22.49189 22.60410 22.61302 41.48045 41.50798 217.42250 217.54746 217.59874 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 O O C C C C C H H H H H H H 0.144163 0.107686 0.113874 -0.236472 -0.196743 0.031170 -0.677398 -0.672886 0.503271 -0.740848 0.240038 0.212918 0.238668 0.230496 0.220177 0.252749 0.229136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O C C C C C 0.144163 0.107686 0.113874 -0.236472 -0.196743 0.271209 0.004683 0.029176 0.503271 -0.740848 0.00000 1.40070132e+00 2.57608615e-01 1.46868185e-01 9.85128463e+01 5.90120251e+00 8.80196444e+01 5.42927596e+00 1.37953554e+00 8.15054514e+01 -11.6010 -0.0022 0.0003 0.0031 2.5589 8.4593 20.2535 58.3324 72.9739 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 20.0598 58.3248 72.9668 103.3856 175.2238 187.0891 196.6573 213.5031 238.5582 262.8847 274.6317 312.6051 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