Gaussian 09 GINC-KIMIK2111 CBGUSER 000005784 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 186.97969999999992 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2437.inp" -scrdir="/scratch/" chk=000005784.chk nprocshared=8 mem=21GB #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 000005784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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 4 5 5 5 6 7 7 8 9 9 10 6 8 11 15 11 6 7 11 9 8 12 10 10 13 14 1.7267 1.7206 1.36 0.9811 1.2332 1.3948 1.3948 1.4578 1.3948 1.3949 1.0883 1.3949 1.3948 1.0872 1.0871 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 11 6 6 7 1 1 5 5 5 8 2 2 7 6 6 10 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 9 9 8 12 12 7 10 10 10 13 13 9 14 14 4 5 5 111.8558 119.9966 121.9073 118.0961 121.4385 118.5579 120.0036 120.005 120.1281 119.8664 120.0228 119.9832 119.994 120.0001 120.9153 119.0846 120.0008 120.7969 119.2023 122.3712 112.3358 125.2929 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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 4 5 1 9 1 9 8 12 8 12 3 4 3 4 10 13 10 13 2 10 2 10 9 14 9 14 8 14 8 14 0.0054 -179.9299 179.9575 0.0 -0.042 -179.9995 0.0051 -179.7468 -179.9954 0.2527 -120.0699 59.9971 59.9306 -120.0025 -179.9635 0.039 -0.0048 179.9977 179.9574 -0.0055 -0.2901 179.7471 -179.9621 0.0347 0.0007 179.9975 0.0044 -179.9925 -179.9981 0.0051 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 77 100 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= 3403 NPrTT= 16894 LenC2= 3093 LenP2D= 10596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.75D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.01724 0.01979 0.02156 0.02156 0.02157 0.02158 0.02162 0.02164 0.02218 0.02338 0.06558 0.14853 0.15874 0.16032 0.16059 0.16770 0.22134 0.23532 0.23962 0.25003 0.25077 0.26824 0.28157 0.33029 0.35026 0.35142 0.35249 0.38021 0.38684 0.42364 0.42513 0.45215 0.46204 0.48036 0.50604 0.51260 0.54126 0.91732 RFO step: Lambda=-1.47477633D-08. 1 2 0.00041255 0.00000021 0.00000018 0.00000010 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 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 3.42202 3.43639 2.66344 1.87903 2.36178 2.68928 2.69291 2.82402 2.66801 2.64723 2.06260 2.66334 2.66349 2.06620 2.06623 1.89089 2.06047 2.15452 2.06819 2.14981 2.02275 2.11063 2.09918 2.06833 2.11568 2.08072 2.07963 2.12284 2.10301 2.08536 2.09481 2.07024 2.10990 2.10305 2.11317 1.94067 2.22934 0.00015 -3.14105 -3.14048 0.00014 0.00156 -3.14100 -0.00055 3.14127 3.14062 -0.00076 -3.13543 0.00659 0.00662 -3.13455 3.14105 -0.00029 0.00035 -3.14099 -3.14120 0.00046 0.00016 -3.14136 -3.14148 -0.00020 0.00004 3.14132 -0.00045 3.14146 3.14089 -0.00039 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00002 0.00025 0.00007 0.00002 0.00009 0.00020 0.00027 -0.00003 -0.00004 -0.00020 -0.00020 0.00127 0.00108 0.00145 0.00126 -0.00002 0.00001 -0.00008 -0.00006 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00009 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00013 -0.00010 -0.00002 0.00006 -0.00004 0.00004 0.00001 0.00006 0.00003 0.00008 -0.00028 -0.00025 -0.00030 -0.00028 0.00000 -0.00002 -0.00008 -0.00009 -0.00005 -0.00006 -0.00010 -0.00011 0.00003 0.00006 0.00004 0.00007 0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00002 -0.00006 -0.00006 0.00001 -0.00001 0.00002 -0.00015 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00006 -0.00006 0.00000 0.00012 -0.00003 0.00001 0.00015 0.00016 0.00030 -0.00002 0.00002 -0.00016 -0.00012 0.00099 0.00083 0.00114 0.00098 -0.00002 -0.00001 -0.00016 -0.00014 -0.00002 -0.00010 -0.00006 -0.00014 0.00002 0.00005 0.00009 0.00013 0.00004 0.00000 0.00002 -0.00002 3.42197 3.43636 2.66338 1.87897 2.36178 2.68926 2.69293 2.82387 2.66800 2.64720 2.06261 2.66332 2.66352 2.06619 2.06622 1.89093 2.06048 2.15457 2.06814 2.14981 2.02275 2.11063 2.09917 2.06827 2.11574 2.08071 2.07963 2.12284 2.10301 2.08541 2.09477 2.07024 2.10992 2.10302 2.11323 1.94062 2.22933 0.00027 -3.14108 -3.14048 0.00029 0.00172 -3.14070 -0.00057 3.14129 3.14045 -0.00088 -3.13444 0.00742 0.00776 -3.13357 3.14102 -0.00030 0.00019 -3.14113 -3.14123 0.00036 0.00010 -3.14150 -3.14146 -0.00015 0.00014 3.14145 -0.00041 3.14146 3.14091 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.002366 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.938831e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 6 8 11 15 11 6 7 11 9 8 12 10 10 13 14 1.8109 1.8185 1.4094 0.9943 1.2498 1.4231 1.425 1.4944 1.4118 1.4009 1.0915 1.4094 1.4095 1.0934 1.0934 -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 = 0.0|-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 11 6 6 7 1 1 5 5 5 8 2 2 7 6 6 10 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 9 9 8 12 12 7 10 10 10 13 13 9 14 14 4 5 5 108.3402 118.0564 123.445 118.4986 123.1749 115.8948 120.9303 120.274 118.5065 121.2195 119.2165 119.1537 121.6298 120.4937 119.4823 120.024 118.6159 120.8881 120.496 121.0758 111.1925 127.7317 -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 D29 15 15 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 4 5 1 9 1 9 8 12 8 12 3 4 3 4 10 13 10 13 2 10 2 10 9 14 9 14 8 14 8 0.0087 -179.9688 -179.9365 0.0083 0.0894 -179.9658 -0.0312 179.9813 179.9442 -0.0433 -179.6468 0.3775 0.3792 -179.5965 179.9689 -0.0166 0.0203 -179.9653 -179.9777 0.0264 0.0094 -179.9864 -179.9935 -0.0114 0.0024 179.9844 -0.0256 179.9923 179.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 6.236701 0.000000 4.026682 5.409085 0.000000 3.202119 6.079528 2.272969 0.000000 2.727567 3.999949 2.341314 2.392399 0.000000 1.726719 4.510380 3.439712 3.110835 1.394845 0.000000 4.018216 2.703339 2.910420 3.429172 1.394841 2.415897 0.000000 4.516116 1.720646 4.220086 4.663593 2.416025 2.789734 1.394875 0.000000 2.688832 3.999600 4.601100 4.434677 2.415967 1.394823 2.789680 2.416023 0.000000 3.992041 2.702858 4.915169 5.069750 2.789740 2.415917 2.415973 1.394935 1.394836 0.000000 3.075044 5.144795 1.359986 1.233240 1.457825 2.494069 2.446658 3.733958 3.765137 4.247037 0.000000 4.884426 2.850519 2.785366 3.592203 2.157245 3.403021 1.088257 2.154490 3.877930 3.401344 2.650171 0.000000 2.839525 4.848031 5.515589 5.203548 3.407281 2.164645 3.876762 3.395014 1.087181 2.145184 4.654776 4.964994 0.000000 4.835134 2.865966 5.972524 6.139045 3.876737 3.395617 3.406433 2.163411 2.146363 1.087072 5.334106 4.306144 2.453693 0.000000 4.576015 6.301371 0.981077 2.389090 3.209057 4.252878 3.818835 5.163111 5.491904 5.869110 1.950765 3.571077 6.368908 6.934787 0.000000 1.3353429 0.5471514 0.4074116 -9.98501 -9.98047 -9.95214 -9.94143 -9.93913 -9.93855 -9.20455 -9.20307 -7.02998 -7.02866 -7.01639 -7.01576 -7.01497 -7.01410 -1.04964 -0.96021 -0.86098 -0.83659 -0.78097 -0.73820 -0.67926 -0.63767 -0.59197 -0.55617 -0.50361 -0.47426 -0.46370 -0.42992 -0.42502 -0.41703 -0.40705 -0.38844 -0.37218 -0.35777 -0.34755 -0.34583 -0.29715 -0.29170 -0.28837 -0.28231 -0.26836 -0.24262 -0.22825 -0.08802 -0.06570 -0.04242 -0.00002 0.01359 0.03396 0.07350 0.11215 0.12516 0.13752 0.14941 0.17745 0.18934 0.21459 0.23059 0.24356 0.25335 0.26692 0.28022 0.31772 0.32574 0.33353 0.34264 0.34986 0.36104 0.36482 0.37430 0.38392 0.38897 0.40721 0.42378 0.43805 0.45825 0.48938 0.49625 0.51360 0.53190 0.57691 0.59531 0.61301 0.62512 0.65234 0.66394 0.67109 0.68048 0.69680 0.71022 0.73394 0.76413 0.77853 0.81530 0.83323 0.85367 0.86779 0.93314 0.93578 0.97224 0.98760 1.02780 1.08890 1.10393 1.14452 1.18804 1.27123 1.40893 1.54502 1.67459 5.85666 5.86790 5.88563 5.88806 5.89414 5.91157 8.82797 8.89452 22.21943 22.46265 22.52264 22.55659 22.64072 22.66315 22.77310 41.42720 41.52089 217.74402 217.81585 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 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4.352095 0.000000 5.017472 2.928099 2.257161 3.931900 2.169489 3.427252 1.091482 2.176868 3.910868 3.445639 2.682466 0.000000 2.823234 4.964483 5.845176 5.144719 3.451081 2.169858 3.912773 3.419714 1.093388 2.173539 4.736527 5.004202 0.000000 4.916976 2.929526 6.061811 6.314299 3.951945 3.441887 3.443895 2.182677 2.178592 1.093404 5.445379 4.350165 2.511432 0.000000 5.129081 6.139635 0.994338 2.370802 3.252915 4.506808 3.676986 5.077243 5.715587 5.964108 1.963967 3.212176 6.656720 7.031596 0.000000 1.2684028 0.5336979 0.3756427 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= 130 130 130 130 130 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 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= 3403 NPrTT= 16894 LenC2= 3080 LenP2D= 10487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.47D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.78083653508 -1338.74220377625 0.038632758831 -1338.89755194566 -0.155348169410 -1338.85540805082 0.042143894837 -1338.99749248130 -0.142084430478 -1339.00793071518 -0.010438233883 -1339.00897040622 -0.001039691035 -1339.00907007330 -0.000099667076 -1339.00908795335 -0.000017880057 -1339.00924476359 -0.000156810236 -1339.00924356971 0.000001193880 -1339.00924510749 -0.000001537782 -1339.00924515463 -0.000000047143 -1339.00924521253 -0.000000057893 -1339.00924521567 -0.000000003140 -1339.00924521571 -0.000000000042 -1339.00924521573 -0.000000000020 -1339.00924521575 -0.000000000018 -1339.00924522 18 1.335320263435e+03 -4.638631105125e+03 1.227864174295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15883761e-01 1.00674693e-01 4.86394146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.032684690 -0.024067218 0.002970285 -0.036104160 0.025395417 -0.002159642 -0.011099423 0.014833343 0.024011745 0.021509433 -0.004752226 -0.020459430 -0.006320017 0.001388388 0.003748470 -0.019768370 0.005928958 -0.003602984 -0.006709496 0.010464517 0.000597124 0.023904946 -0.015120194 -0.000081174 -0.004545355 -0.007316285 0.000420188 -0.009119169 -0.007216466 0.000727968 0.006940172 -0.002684855 -0.005566505 0.001185410 0.003762491 0.001098212 0.001528517 -0.004496298 0.000522816 -0.005015577 -0.000903984 0.000050201 0.010928401 0.004784410 -0.002277273 0.036104160 0.012817025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.02521357150 -1339.02525525208 -0.000041680581 -1339.02525532887 -0.000000076795 -1339.02525541889 -0.000000090020 -1339.02525567081 -0.000000251920 -1339.02525568057 -0.000000009754 -1339.02525568067 -0.000000000108 -1339.02525568072 -0.000000000048 -1339.02525568075 -0.000000000030 -1339.02525568 9 1.334511111694e+03 -4.605156657340e+03 1.211717576481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 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 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 -100.721137 -100.718728 -18.822700 -18.780687 -10.056647 -9.998611 -9.991917 -9.967363 -9.952892 -9.949241 -9.948857 -9.200108 -9.197660 -7.026047 -7.023885 -7.012068 -7.011665 -7.009949 -7.008541 -1.030291 -0.949850 -0.845658 -0.811029 -0.768361 -0.735748 -0.681512 -0.631354 -0.589813 -0.543769 -0.497382 -0.468573 -0.454927 -0.429363 -0.419802 -0.418717 -0.408271 -0.376944 -0.370166 -0.360668 -0.346666 -0.334094 -0.290062 -0.289422 -0.286461 -0.283159 -0.269237 -0.239824 -0.236265 -0.113451 -0.073347 -0.034429 -0.028766 -0.022481 0.029355 0.075792 0.102511 0.122738 0.130222 0.146828 0.162804 0.178840 0.194539 0.220242 0.236208 0.236423 0.270690 0.271586 0.310089 0.314088 0.321468 0.335098 0.347528 0.349754 0.366596 0.371156 0.373189 0.379583 0.402185 0.419646 0.426837 0.433423 0.484768 0.488220 0.504957 0.524048 0.570971 0.586049 0.604429 0.622192 0.640263 0.640736 0.671206 0.688551 0.690691 0.713703 0.728497 0.758231 0.779789 0.794028 0.826180 0.839947 0.894627 0.918930 0.940160 0.961631 1.025335 1.046309 1.085287 1.121122 1.152938 1.183580 1.302011 1.410688 1.573309 1.704372 5.857371 5.864319 5.888911 5.891263 5.897783 5.921653 8.781440 8.843633 22.203671 22.448281 22.513319 22.550048 22.631617 22.646458 22.739051 41.444755 41.529695 217.683902 217.750052 137.016879 137.016815 29.116270 29.116777 15.957041 15.956064 15.956088 15.954323 15.954849 15.954596 15.953559 21.398151 21.398231 20.478918 20.478592 20.497695 20.497795 20.497319 20.498675 2.503416 2.852010 1.791185 2.493798 2.622358 1.690268 2.351071 1.762451 1.549845 1.958910 1.630283 1.594469 1.540622 1.588289 2.287405 1.402621 1.989196 1.287945 1.882841 1.734879 2.146202 1.699775 2.366064 2.339814 2.262615 2.398264 1.287548 2.598502 1.944272 1.828338 1.594947 2.588424 2.885169 2.024490 1.638366 1.973957 1.473369 2.236744 1.362221 1.793014 1.404507 1.348368 1.923818 1.196895 1.869490 1.306125 1.267786 1.227886 2.106930 1.431417 1.780428 1.894753 1.411304 2.025606 2.140285 1.524389 1.825674 2.126197 2.334394 1.565871 1.947154 1.888541 1.587138 3.053029 2.892514 2.475984 2.591371 3.184695 2.413444 2.919696 2.708977 2.616284 3.219894 2.867689 3.162222 2.842857 2.532256 2.921782 2.623504 2.842045 2.870111 2.896459 2.777741 3.059698 2.952472 3.046741 3.109866 3.142533 3.077431 2.811105 3.606341 3.456239 2.773672 3.068953 4.811770 5.206233 16.518215 16.517308 16.522304 16.574840 16.575490 16.509254 34.860878 34.882860 57.410502 57.405612 57.401989 57.403128 57.395273 57.396774 57.382906 105.853812 105.841468 561.911854 561.982461 1.334511111694D+03 PT726.900S 2017-04-14T00:48:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.038316 0.010531 -0.390544 -0.203650 0.536103 -0.414707 -0.311681 -0.150591 -0.184289 -0.190185 0.063849 0.276426 0.265678 0.264215 0.390530 0.00000 -9.99861 -9.99192 -9.96736 -9.95289 -9.94924 -9.94886 -9.20011 -9.19766 -7.02605 -7.02389 -7.01207 -7.01167 -7.00995 -7.00854 -1.03029 -0.94985 -0.84566 -0.81103 -0.76836 -0.73575 -0.68151 -0.63135 -0.58981 -0.54377 -0.49738 -0.46857 -0.45493 -0.42936 -0.41980 -0.41872 -0.40827 -0.37694 -0.37017 -0.36067 -0.34667 -0.33409 -0.29006 -0.28942 -0.28646 -0.28316 -0.26924 -0.23982 -0.23627 -0.11345 -0.07335 -0.03443 -0.02877 -0.02248 0.02935 0.07579 0.10251 0.12274 0.13022 0.14683 0.16280 0.17884 0.19454 0.22024 0.23621 0.23642 0.27069 0.27159 0.31009 0.31409 0.32147 0.33510 0.34753 0.34975 0.36660 0.37116 0.37319 0.37958 0.40218 0.41965 0.42684 0.43342 0.48477 0.48822 0.50496 0.52405 0.57097 0.58605 0.60443 0.62219 0.64026 0.64074 0.67121 0.68855 0.69069 0.71370 0.72850 0.75823 0.77979 0.79403 0.82618 0.83995 0.89463 0.91893 0.94016 0.96163 1.02534 1.04631 1.08529 1.12112 1.15294 1.18358 1.30201 1.41069 1.57331 1.70437 5.85737 5.86432 5.88891 5.89126 5.89778 5.92165 8.78144 8.84363 22.20367 22.44828 22.51332 22.55005 22.63162 22.64646 22.73905 41.44475 41.52969 217.68390 217.75005 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 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 -100.72114 -100.71873 -18.82270 -18.78069 -10.05665 -9.99861 -9.99192 -9.96736 -9.95289 -9.94924 -9.94886 -9.20011 -9.19766 -7.02605 -7.02389 -7.01207 -7.01167 -7.00995 -7.00854 -1.03029 -0.94985 -0.84566 -0.81103 -0.76836 -0.73575 -0.68151 -0.63135 -0.58981 -0.54377 -0.49738 -0.46857 -0.45493 -0.42936 -0.41980 -0.41872 -0.40827 -0.37694 -0.37017 -0.36067 -0.34667 -0.33409 -0.29006 -0.28942 -0.28646 -0.28316 -0.26924 -0.23982 -0.23627 -0.11345 -0.07335 -0.03443 -0.02877 -0.02248 0.02935 0.07579 0.10251 0.12274 0.13022 0.14683 0.16280 0.17884 0.19454 0.22024 0.23621 0.23642 0.27069 0.27159 0.31009 0.31409 0.32147 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97501 1.00953 1.09781 0.91835 1.79182 1.79338 1.80193 0.22784 0.22782 0.22767 0.78761 0.80708 0.90954 0.72301 0.75583 0.95682 0.74384 1.22401 0.97471 1.01021 1.09033 0.92816 1.78919 1.79569 1.80252 0.22828 0.22774 0.22780 0.75186 0.83472 0.91538 0.69547 0.81998 0.97591 1.13236 0.85940 0.95179 0.89338 1.14340 1.03278 1.27005 0.37397 0.27169 0.52066 1.13256 0.85910 0.97994 0.85737 1.09630 1.26145 1.00928 0.23852 0.41058 0.36968 1.17432 0.81397 0.75344 0.42981 0.89457 0.90092 0.81860 -0.09820 -0.28617 0.22785 1.17449 0.81387 0.74295 0.73337 0.84600 0.87456 0.81107 0.06772 0.00061 0.24302 1.17438 0.81396 0.75466 0.56470 0.89448 0.97121 0.74834 -0.07533 0.21566 0.20410 1.17447 0.81399 0.74830 0.64500 0.83223 0.88276 0.82873 -0.04064 -0.03909 0.25161 1.17439 0.81409 0.75707 0.50412 0.89229 0.95398 0.76862 -0.08656 0.17506 0.22645 1.17441 0.81408 0.75889 0.52108 0.95235 0.90160 0.75306 0.14945 -0.03488 0.21787 1.17462 0.81390 0.80491 0.22868 0.91329 0.79584 0.73477 0.12592 0.10645 0.17525 0.50478 0.18330 0.50951 0.22283 0.50969 0.22248 0.47044 0.13668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.021093 -0.035787 -0.449476 -0.214785 0.370894 -0.307639 -0.266167 -0.097360 -0.179526 -0.207922 0.126374 0.311929 0.267655 0.267837 0.392882 0.00000 -5.83063225e-01 1.23631923e-01 3.30209725e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4820 0.3142 0.0084 1.5150 -80.5635 -69.0375 -77.9213 12.5051 0.6554 0.6916 -4.7227 6.8033 -2.0806 12.5051 0.6554 0.6916 20.2959 28.0597 -13.5954 22.5199 17.7059 -4.3766 15.7634 9.9492 -3.9410 1.3690 -2081.5434 -1085.1972 -86.0113 287.9953 6.6065 253.6720 -21.0389 2.0206 -29.2005 -444.4197 -357.8508 -215.7199 -1.8193 6.3987 62.8549 0 -1339.0252557 6.062E-9 1.658E-5 -3.5112272,5.0580789,-1.5468517,9.2972116,0.4872805,0.5142162 C01 [X(C7H4Cl2O2)] -0.5830632 0.1236319 0.0033021 @ -0.000010600 0.000009238 -0.000008915 0.000001501 -0.000004917 0.000006165 0.000008763 -0.000015143 0.000010216 0.000006144 -0.000006614 0.000005468 0.000061670 0.000012609 0.000010123 0.000009177 -0.000002575 0.000013309 -0.000033933 0.000004002 0.000000325 0.000016577 -0.000005941 0.000005505 0.000020086 -0.000012885 -0.000012711 -0.000014199 0.000012276 0.000000010 -0.000049769 0.000018146 -0.000024101 0.000007708 0.000001674 0.000002215 -0.000001436 0.000004300 -0.000008897 0.000007010 -0.000004869 -0.000004078 -0.000028698 -0.000009302 0.000005366 186.97969999999992 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005784 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27520.inp" -scrdir="/scratch/" chk=000005784-Freq.chk nprocshared=12 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 000005784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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| 0.000113 0.000034 0.017410 0.003576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.943098e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.9027045905 134 304 134 48 48 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 0 186.97969999999992 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 6.426900 0.000000 4.649735 5.174198 0.000000 2.978191 6.480723 2.316673 0.000000 2.850389 4.120836 2.396370 2.466005 0.000000 1.810858 4.619423 3.745946 3.050071 1.423103 0.000000 4.147716 2.784960 2.684576 3.695924 1.425028 2.442045 0.000000 4.608905 1.818457 4.084087 4.903823 2.450686 2.800968 1.400855 0.000000 2.739637 4.099436 4.856035 4.456164 2.466572 1.411848 2.819417 2.423981 0.000000 4.074307 2.791089 5.004717 5.233843 2.858544 2.449378 2.453474 1.409377 1.409459 0.000000 3.248755 5.285476 1.409433 1.249798 1.494405 2.569566 2.509211 3.802128 3.857085 4.352094 0.000000 5.017472 2.928099 2.257162 3.931900 2.169489 3.427251 1.091481 2.176867 3.910868 3.445639 2.682466 0.000000 2.823235 4.964482 5.845176 5.144719 3.451081 2.169858 3.912773 3.419714 1.093387 2.173539 4.736527 5.004202 0.000000 4.916976 2.929526 6.061812 6.314299 3.951945 3.441886 3.443895 2.182677 2.178592 1.093404 5.445378 4.350164 2.511431 0.000000 5.129081 6.139635 0.994337 2.370802 3.252915 4.506807 3.676986 5.077242 5.715587 5.964108 1.963967 3.212176 6.656719 7.031595 0.000000 C7H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:10,9,7,8,5,6,11,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s1s5;s5;s2s7;s6;s8s9;s3s4s5;s7;s9;s10;s3;/rC:;;;;;;;;;;;;;;; 1.2684028 0.5336978 0.3756427 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= 3403 NPrTT= 16894 LenC2= 3080 LenP2D= 10487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.47D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.81307086439 -1338.75735381674 0.055717047649 -1338.91892309570 -0.161569278966 -1338.86070526043 0.058217835271 -1339.01089813698 -0.150192876542 -1339.02339796647 -0.012499829498 -1339.02510570879 -0.001707742315 -1339.02524292914 -0.000137220355 -1339.02526121828 -0.000018289133 -1339.02527940114 -0.000018182858 -1339.02527841800 0.000000983134 -1339.02527975569 -0.000001337692 -1339.02527970603 0.000000049668 -1339.02527984174 -0.000000135713 -1339.02527984725 -0.000000005510 -1339.02527984740 -0.000000000154 -1339.02527984745 -0.000000000045 -1339.02527984744 0.000000000005 -1339.02527985 18 1.334510952836e+03 -4.605156328747e+03 1.211717391473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215731. IVT= 75076 IEndB= 75076 NGot= 2818572288 MDV= 2777586678 LenX= 2777586678 LenY= 2777568281 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= 9045 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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= 9045 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= 8.60D-15 2.08D-09 XBig12= 3.52D+02 1.08D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.60D-15 2.08D-09 XBig12= 1.35D+02 3.18D+00. 45 vectors produced by pass 2 Test12= 8.60D-15 2.08D-09 XBig12= 1.32D+00 2.73D-01. 45 vectors produced by pass 3 Test12= 8.60D-15 2.08D-09 XBig12= 2.81D-03 1.05D-02. 44 vectors produced by pass 4 Test12= 8.60D-15 2.08D-09 XBig12= 1.14D-06 1.44D-04. 12 vectors produced by pass 5 Test12= 8.60D-15 2.08D-09 XBig12= 1.28D-10 1.62D-06. 2 vectors produced by pass 6 Test12= 8.60D-15 2.08D-09 XBig12= 1.28D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.923 2.911 110.835 -0.035 -0.009 37.374 314.245 18.933 216.581 -0.220 -0.056 52.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348S 2017-04-14T00:49:29.000+02:00 -100.72115 -100.71871 -18.82270 -18.78069 -10.05665 -9.99861 -9.99192 -9.96737 -9.95290 -9.94925 -9.94887 -9.20012 -9.19765 -7.02606 -7.02387 -7.01208 -7.01168 -7.00994 -7.00853 -1.03029 -0.94985 -0.84566 -0.81103 -0.76836 -0.73575 -0.68151 -0.63136 -0.58982 -0.54377 -0.49739 -0.46858 -0.45493 -0.42937 -0.41980 -0.41872 -0.40827 -0.37696 -0.37017 -0.36067 -0.34667 -0.33409 -0.29006 -0.28943 -0.28647 -0.28316 -0.26924 -0.23983 -0.23626 -0.11345 -0.07335 -0.03444 -0.02876 -0.02248 0.02935 0.07579 0.10250 0.12273 0.13022 0.14683 0.16282 0.17882 0.19455 0.22023 0.23618 0.23634 0.27062 0.27158 0.31008 0.31412 0.32148 0.33511 0.34752 0.34973 0.36650 0.37115 0.37316 0.37958 0.40213 0.41964 0.42684 0.43342 0.48478 0.48822 0.50498 0.52407 0.57099 0.58609 0.60446 0.62220 0.64026 0.64077 0.67118 0.68857 0.69069 0.71370 0.72853 0.75823 0.77977 0.79403 0.82616 0.83996 0.89465 0.91893 0.94012 0.96158 1.02535 1.04632 1.08529 1.12109 1.15297 1.18360 1.30200 1.41069 1.57333 1.70439 5.85739 5.86433 5.88893 5.89126 5.89779 5.92163 8.78143 8.84363 22.20366 22.44828 22.51331 22.55004 22.63161 22.64645 22.73904 41.44475 41.52969 217.68390 217.75006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.021134 -0.035813 -0.449470 -0.214801 0.370639 -0.307492 -0.266154 -0.097325 -0.179510 -0.207964 0.126399 0.311967 0.267655 0.267852 0.392885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C 0.021134 -0.035813 -0.056585 -0.214801 0.370639 -0.307492 0.045812 -0.097325 0.088145 0.059888 0.126399 0.00000 5.88566580e-01 -9.26018882e-02 -3.17131963e-03 1.51923284e+02 2.91069999e+00 1.10835274e+02 -3.52582266e-02 -8.56688162e-03 3.73742271e+01 -0.0024 -0.0004 0.0011 4.2649 8.5373 11.6055 23.9425 86.4595 146.1896 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 23.9187 86.4560 146.1869 160.7123 206.6843 292.3045 310.5573 325.9919 370.4296 425.9545 463.5451 505.0662 564.9708 596.0402 607.2738 676.3481 677.8319 755.1040 813.2850 821.9782 923.7235 958.5351 989.6876 1041.8453 1090.7698 1131.6097 1159.0846 1254.2717 1302.4256 1368.2327 1375.1015 1450.2524 1560.1127 1591.7050 1654.4231 3165.7164 3184.1223 3197.1585 3535.7281 13.5056 9.2059 5.2790 11.5848 18.0947 7.1600 25.3692 8.5732 9.2333 3.1124 6.2945 3.5965 8.0947 1.2778 5.3767 6.4150 4.2021 5.6436 7.7555 1.3549 1.4602 1.3503 5.7131 4.9026 2.1352 1.6974 1.5806 1.3763 2.1745 3.4259 10.6203 2.6334 7.2202 7.9423 9.2428 1.0890 1.0978 1.0927 1.0643 0.0046 0.0405 0.0665 0.1763 0.4554 0.3604 1.4416 0.5368 0.7465 0.3327 0.7969 0.5405 1.5223 0.2675 1.1682 1.7290 1.1375 1.8959 3.0224 0.5393 0.7341 0.7310 3.2970 3.1354 1.4968 1.2806 1.2511 1.2757 2.1733 3.7787 11.8320 3.2633 10.3540 11.8555 14.9055 6.4304 6.5577 6.5807 7.8394 1.0987 0.9110 0.5734 1.1297 0.3844 0.7799 0.2075 0.4220 5.7151 13.3735 10.6561 4.8429 48.6280 150.3430 39.3635 6.8060 22.1716 12.0041 11.9503 41.0058 14.7931 0.9848 268.3873 77.6499 41.3905 45.0349 63.9214 8.4296 68.7231 8.0297 15.8979 102.7816 20.4340 12.5119 242.6425 0.2060 0.7173 6.1470 53.9706 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.56 0.00 0.00 -0.67 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.43 0.00 0.00 0.27 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.37 0.00 0.00 -0.38 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.49 0.00 0.00 -0.52 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.29 0.00 0.00 -0.10 0.00 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.54 0.00 0.00 0.28 0.00 0.00 0.36 0.00 0.00 0.38 -0.07 -0.12 0.00 -0.17 0.29 0.00 0.44 -0.10 0.00 0.12 0.32 0.00 -0.05 -0.14 0.00 -0.05 -0.14 0.00 -0.06 -0.16 0.00 -0.04 -0.11 0.00 -0.02 -0.12 0.00 -0.01 -0.12 0.00 0.14 0.03 0.00 -0.06 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