Gaussian 09 GINC-KIMIK2110 CBGUSER 000123464 EM64L-G09RevD.01 27-Aug-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 182.53580319999992 0 1 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26810.inp" -scrdir="/scratch/" chk=000123464.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 000123464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 7 8 12 18 12 6 7 8 12 13 14 9 10 11 15 11 16 17 1.7261 1.3404 1.3566 0.981 1.2246 1.4948 1.3949 1.3948 1.5067 1.0943 1.0971 1.3949 1.3949 1.3948 1.0871 1.395 1.086 1.0861 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 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 12 6 6 7 5 5 5 12 12 13 1 1 5 2 2 5 7 7 11 8 8 11 9 9 10 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 8 8 12 13 14 13 14 14 5 9 9 5 10 10 11 15 15 11 16 16 10 17 17 4 6 6 111.9074 121.5 118.493 120.007 110.9745 112.2661 109.847 109.4343 107.9504 106.1702 121.3427 118.6632 119.9941 120.5049 119.4962 119.9989 120.0043 120.906 119.0896 119.9952 119.9927 120.012 120.0004 120.0151 119.9845 123.2397 112.8114 123.9331 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 1 1 5 5 2 2 5 5 7 7 15 15 8 8 16 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 6 12 13 14 12 13 14 1 9 1 9 2 10 2 10 3 4 3 4 3 4 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 0.5274 179.1317 89.9852 -32.8353 -150.7217 -90.005 147.1745 29.2881 0.0674 -179.978 -179.9425 0.0121 0.0537 179.9783 -179.9367 -0.0121 177.3369 -4.0701 -58.2209 120.3721 56.9127 -124.4943 179.9572 -0.0484 0.0014 179.9958 179.924 -0.0513 -0.0014 -179.9767 -0.0149 179.9925 179.9906 -0.0021 0.0149 -179.9925 179.9901 -0.0172 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|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 94 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3652 LenP2D= 12729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.74D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00203 0.01586 0.02136 0.02155 0.02155 0.02156 0.02157 0.02158 0.02166 0.02244 0.02327 0.04061 0.05108 0.06462 0.10044 0.13643 0.14976 0.15954 0.16007 0.16184 0.17811 0.21951 0.22139 0.23400 0.23677 0.24592 0.24998 0.25011 0.27413 0.29617 0.32587 0.33993 0.34358 0.34518 0.35187 0.35262 0.35750 0.42361 0.42784 0.45317 0.46218 0.46547 0.47740 0.49490 0.51305 0.53706 0.84573 RFO step: Lambda=-2.72530330D-08. 1 2 0.00066552 0.00000056 0.00000046 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.44869 2.66714 2.65007 1.88121 2.35457 2.85313 2.67350 2.66949 2.88602 2.08591 2.08695 2.66065 2.65064 2.67092 2.06533 2.66854 2.06546 2.06771 1.90643 2.16091 2.11366 2.00848 1.96792 1.94377 1.93154 1.87743 1.87018 1.86844 2.07258 2.06055 2.15005 2.04968 2.06096 2.17254 2.07430 2.09765 2.11123 2.05818 2.09418 2.13081 2.10280 2.08782 2.09256 2.13945 1.91169 2.23195 0.00399 -3.12408 1.44585 -0.66666 -2.74290 -1.67755 2.49313 0.41688 0.00880 -3.12963 3.13320 -0.00523 -0.01406 3.12961 -3.13897 0.00470 -3.02379 0.13224 -0.87389 2.28213 1.12997 -1.99718 -3.13513 0.00273 0.00331 3.14118 3.14149 0.00394 -0.00219 -3.13974 -0.00045 3.13874 -3.13829 0.00090 -0.00011 -3.13929 3.13735 -0.00182 -0.00001 -0.00003 0.00008 -0.00001 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 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 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00013 -0.00003 -0.00019 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00011 -0.00004 0.00004 -0.00001 0.00007 0.00001 0.00011 -0.00004 0.00002 -0.00018 -0.00002 0.00000 0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00005 -0.00001 -0.00004 -0.00005 0.00004 0.00001 0.00011 -0.00023 0.00012 -0.00008 -0.00012 -0.00061 -0.00062 -0.00047 -0.00058 -0.00059 -0.00044 0.00016 0.00008 0.00013 0.00005 -0.00001 -0.00007 0.00002 -0.00004 -0.00105 -0.00110 -0.00102 -0.00107 -0.00124 -0.00129 -0.00011 -0.00012 -0.00003 -0.00004 -0.00005 -0.00007 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00005 0.00003 0.00007 0.00001 -0.00002 0.00012 0.00001 0.00002 -0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00008 0.00000 0.00005 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00008 0.00000 -0.00005 -0.00002 0.00008 0.00001 -0.00003 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00016 -0.00004 0.00015 -0.00006 -0.00035 -0.00040 -0.00041 -0.00046 -0.00039 -0.00044 0.00005 0.00000 0.00006 0.00002 -0.00015 -0.00013 0.00006 0.00008 -0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00008 -0.00005 0.00025 -0.00002 -0.00017 -0.00001 0.00004 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00004 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00009 -0.00001 0.00012 -0.00011 0.00002 -0.00013 0.00000 0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00002 0.00005 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00027 0.00020 -0.00008 -0.00017 -0.00063 -0.00054 -0.00046 -0.00062 -0.00053 -0.00045 0.00015 0.00006 0.00014 0.00004 0.00016 -0.00011 0.00017 -0.00010 -0.00141 -0.00150 -0.00144 -0.00153 -0.00163 -0.00173 -0.00006 -0.00012 0.00003 -0.00003 -0.00020 -0.00020 0.00007 0.00007 -0.00007 -0.00008 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 3.44861 2.66708 2.65032 1.88119 2.35440 2.85313 2.67355 2.66948 2.88606 2.08594 2.08695 2.66063 2.65069 2.67097 2.06534 2.66852 2.06548 2.06771 1.90645 2.16085 2.11369 2.00852 1.96801 1.94377 1.93166 1.87732 1.87019 1.86831 2.07257 2.06058 2.15003 2.04974 2.06094 2.17250 2.07431 2.09770 2.11117 2.05821 2.09417 2.13080 2.10278 2.08783 2.09257 2.13951 1.91143 2.23215 0.00391 -3.12425 1.44522 -0.66720 -2.74336 -1.67817 2.49260 0.41644 0.00895 -3.12957 3.13334 -0.00519 -0.01391 3.12950 -3.13880 0.00460 -3.02519 0.13074 -0.87533 2.28060 1.12834 -1.99891 -3.13519 0.00261 0.00335 3.14116 3.14129 0.00375 -0.00212 -3.13967 -0.00052 3.13866 -3.13829 0.00089 -0.00009 -3.13926 3.13737 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.004760 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.118460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 7 8 12 18 12 6 7 8 12 13 14 9 10 11 15 11 16 17 1.825 1.4114 1.4024 0.9955 1.246 1.5098 1.4148 1.4126 1.5272 1.1038 1.1044 1.408 1.4027 1.4134 1.0929 1.4121 1.093 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 6 6 7 5 5 5 12 12 13 1 1 5 2 2 5 7 7 11 8 8 11 9 9 10 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 8 8 12 13 14 13 14 14 5 9 9 5 10 10 11 15 15 11 16 16 10 17 17 4 6 6 109.2306 123.8111 121.1038 115.0777 112.7532 111.3701 110.6691 107.569 107.1531 107.0535 118.7498 118.0609 123.189 117.4381 118.0842 124.4776 118.8484 120.1866 120.9646 117.9251 119.9879 122.0865 120.4815 119.6232 119.8951 122.5813 109.532 127.8814 -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 D29 D30 D31 D32 D33 D34 D35 D36 D37 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 1 1 5 5 2 2 5 5 7 7 15 15 8 8 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 12 13 14 12 13 14 1 9 1 9 2 10 2 10 3 4 3 4 3 4 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 0.2286 -178.9966 82.841 -38.1967 -157.1566 -96.1167 142.8456 23.8857 0.5042 -179.3144 179.5189 -0.2998 -0.8057 179.3132 -179.8495 0.2694 -173.2501 7.577 -50.0704 130.7567 64.7427 -114.4301 -179.63 0.1567 0.1899 179.9765 179.9944 0.226 -0.1252 -179.8937 -0.0256 179.8364 -179.8105 0.0515 -0.0062 -179.8678 179.7571 -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|-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 0 182.53580319999992 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.100123 0.000000 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-0.15317 -0.17864 0.02274 0.19770 0.27248 0.14784 0.09463 -0.36034 -0.07263 -0.19835 0.21179 0.16797 -0.10463 0.09830 0.04462 -0.12281 -0.01817 -0.30374 0.17532 0.38152 0.28801 -0.47728 0.15012 -0.07295 -0.08537 0.00620 -0.02168 -0.07364 -0.02222 0.13172 0.01956 -0.01209 -0.04830 -0.05762 -0.21848 -0.14600 0.33419 0.72300 0.24459 -0.77952 -1.33405 1.35977 0.31921 0.46741 -0.23339 -0.17160 -0.35324 -0.13797 -0.07073 -0.08329 -0.28167 0.16476 0.00935 0.03980 0.04515 -0.03895 -0.49408 0.03429 -0.19551 -0.31382 0.08936 -0.01055 0.00465 -0.01574 -0.02111 -0.03736 0.03559 0.01214 0.00749 -0.05223 0.01456 0.03286 -0.00466 -0.00438 0.00132 0.00527 -0.00457 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97454 1.00944 1.08946 0.92473 1.79980 1.78702 1.80201 0.22708 0.22799 0.22737 0.89109 0.73016 0.91406 0.86691 0.61021 0.94507 1.13092 0.86136 1.02452 0.90675 1.36059 1.19532 1.38915 0.45130 0.35410 0.48710 1.13228 0.85946 0.95128 0.86685 1.01604 1.26807 1.19569 0.20486 0.50552 0.39222 1.13249 0.85919 0.97536 0.84194 1.29388 1.01071 1.09134 0.43656 0.36000 0.21024 1.17426 0.81397 0.75039 0.32810 0.89876 0.90829 0.82862 -0.06346 -0.20466 0.16444 1.17412 0.81414 0.72148 0.70857 0.86517 0.97079 0.90498 0.07669 0.26100 0.16431 1.17434 0.81385 0.74616 0.66816 0.92292 0.83018 0.85372 0.09014 -0.03443 0.24044 1.17437 0.81389 0.77964 0.26235 0.90941 0.77435 0.85844 0.00284 0.03792 0.16373 1.17433 0.81406 0.75227 0.50434 0.89561 0.94876 0.79432 0.01622 0.13095 0.20103 1.17430 0.81412 0.75059 0.52918 0.89862 0.95236 0.80047 0.09206 0.14662 0.23159 1.17438 0.81414 0.75706 0.50684 0.93237 0.91393 0.77837 0.14340 -0.06384 0.22576 1.17459 0.81402 0.81099 0.18285 0.82686 0.72496 0.90875 0.07018 0.18057 0.10416 0.50618 0.21061 0.50708 0.21176 0.51541 0.22829 0.51420 0.22836 0.51785 0.23982 0.47662 0.13939 -0.5886 -0.0341 -0.7943 0.9892 -58.7819 -76.3359 -78.9596 0.3577 -1.0791 -0.5296 12.5772 -4.9767 -7.6005 0.3577 -1.0791 -0.5296 21.1244 -56.2199 -1.0625 -6.3471 -21.4601 33.5851 0.4023 -20.9341 7.0319 -1.7361 -1213.1159 -1024.3627 -245.5347 -0.0670 84.9398 13.8834 20.8249 -1.2496 26.3151 -396.3253 -306.3914 -209.5725 4.6333 -5.0784 0.7811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.53580319999992 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.208827 0.000000 4.436663 4.609990 0.000000 3.895226 3.874939 2.323990 0.000000 2.795666 2.413496 3.741205 2.909256 0.000000 3.151710 2.843280 2.393967 2.494337 1.509814 0.000000 1.824967 3.675702 4.554521 3.520744 1.414758 2.580365 0.000000 4.080527 1.411387 4.669718 3.602072 1.412632 2.545319 2.385626 0.000000 2.780336 4.197438 5.891722 4.550850 2.482871 3.882323 1.407957 2.786062 0.000000 4.633829 2.413178 5.984057 4.618702 2.491247 3.862303 2.809089 1.402660 2.452891 0.000000 4.099571 3.695794 6.493937 5.011246 2.864865 4.374178 2.429062 2.411806 1.413392 1.412133 0.000000 3.611657 3.600831 1.402357 1.245985 2.528938 1.527215 3.360305 3.437986 4.618966 4.679585 5.154542 0.000000 2.790910 3.800583 2.548383 3.212310 2.170832 1.103819 2.797381 3.388295 4.173073 4.604147 4.904008 2.137407 0.000000 4.195248 2.429121 2.657217 3.129372 2.162461 1.104366 3.450715 2.675585 4.626167 4.067507 4.860784 2.132336 1.775677 0.000000 2.893606 5.290268 6.622057 5.279868 3.463350 4.753195 2.173543 3.878881 1.092924 3.447796 2.186712 5.402580 4.885516 5.580837 0.000000 5.726507 2.630394 6.753661 5.372852 3.465835 4.711855 3.901629 2.166711 3.455359 1.092995 2.197389 5.482004 5.520716 4.729129 4.369922 0.000000 4.953739 4.583769 7.566907 5.982949 3.959038 5.468341 3.421591 3.409105 2.173426 2.175223 1.094185 6.213008 5.979888 5.933774 2.516598 2.538189 0.000000 5.022626 5.270183 0.995495 2.403723 4.483408 3.268322 5.217251 5.353901 6.499322 6.612462 7.100648 1.969073 3.484532 3.554334 7.185066 7.352472 8.143810 0.000000 0.9807238 0.7110638 0.4641377 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3630 LenP2D= 12604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1017.79063425347 -1017.75290936308 0.037724890387 -1017.95932086901 -0.206411505922 -1017.85274344223 0.106577426780 -1018.02730918721 -0.174565744988 -1018.04962010044 -0.022310913225 -1018.05038763113 -0.000767530690 -1018.05047776869 -0.000090137563 -1018.05048791650 -0.000010147807 -1018.05048898185 -0.000001065353 -1018.05054677704 -0.000057795193 -1018.05054699424 -0.000000217193 -1018.05054685686 0.000000137374 -1018.05054705745 -0.000000200584 -1018.05054706542 -0.000000007974 -1018.05054706598 -0.000000000558 -1018.05054706603 -0.000000000051 -1018.05054706603 0.000000000001 -1018.05054707 18 1.015015819322e+03 -3.959050888744e+03 1.147393141494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 2818572288 MDV= 2769779558 LenX= 2769779558 LenY= 2769759517 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31557247e-01 -1.34355196e-02 -3.12495861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020048381 0.036226857 -0.005978133 0.025022543 -0.039753172 -0.008622174 0.020864281 -0.002537049 -0.022683868 -0.006750284 0.000541396 0.041124576 0.023171911 -0.000148817 -0.012278039 0.004629347 -0.007359660 -0.009939606 -0.023217535 -0.026700050 0.007387747 -0.035224957 0.039874972 0.012572757 -0.010282589 0.012158625 0.003495769 -0.006245942 -0.016792342 0.001847678 -0.003328964 -0.001093056 0.001051365 -0.012599259 0.004671693 -0.014704831 0.002227313 0.005524128 -0.002325988 0.002970455 -0.003873958 -0.003365468 -0.000435388 0.005454524 0.000281005 -0.001455499 -0.006204901 0.000525132 -0.004995155 -0.000061793 0.001724260 0.005601338 0.000072602 0.009887816 0.041124576 0.015626527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.06468859873 -1018.06470478121 -0.000016182475 -1018.06470479100 -0.000000009793 -1018.06470486510 -0.000000074101 -1018.06470493444 -0.000000069339 -1018.06470494103 -0.000000006592 -1018.06470494121 -0.000000000177 -1018.06470494122 -0.000000000010 -1018.06470494122 -0.000000000003 -1018.06470494 9 1.014197676841e+03 -3.924653472862e+03 1.130720679988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 2818572288 MDV= 2769779558 LenX= 2769779558 LenY= 2769759517 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00033 -0.06641 -0.00982 0.01394 0.07311 1.22977 -0.47126 -0.23185 0.31601 -0.14862 -0.10162 0.14380 0.42730 -0.47935 0.70092 -0.11587 -0.12074 0.02897 -0.17663 0.07456 0.37120 -0.02407 0.11906 -0.37394 -0.08098 -0.05759 0.17368 0.14618 -0.11451 0.06696 -0.00156 -0.04362 -0.00826 0.42614 0.18581 -0.02976 -0.14982 -0.61118 -0.12913 0.02522 -0.00424 0.03530 -0.10079 0.00815 0.01632 -0.11761 0.15754 -0.04536 -0.08284 0.01418 -0.14701 -0.49421 0.23046 0.61450 -0.07542 -0.26188 -1.40717 -1.17679 -0.74946 0.46510 -0.13639 -0.46825 -0.33134 -0.04999 0.20648 -0.08902 -0.09414 0.23325 -0.07022 -0.09465 0.03135 -0.05589 -0.48199 0.07824 0.19251 -0.26416 0.10921 -0.00693 0.00640 0.00388 -0.01997 -0.04045 0.03414 0.00657 0.01288 -0.04903 0.01541 0.03050 -0.00767 -0.00939 0.00543 0.00545 -0.00449 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97478 1.00998 1.08933 0.93267 1.79853 1.78671 1.80217 0.22753 0.22851 0.22769 0.87051 0.71972 0.91219 0.87440 0.65695 0.96658 1.13099 0.86132 1.02599 0.91726 1.35638 1.17279 1.38699 0.46883 0.37637 0.49976 1.13238 0.85937 0.95485 0.89007 0.99824 1.26610 1.17892 0.21981 0.51431 0.39867 1.13255 0.85914 0.97958 0.85034 1.29520 1.01185 1.06512 0.44706 0.36542 0.20740 1.17431 0.81401 0.75097 0.36098 0.89599 0.89320 0.82105 -0.07088 -0.21455 0.17388 1.17417 0.81417 0.72097 0.71739 0.84981 0.97089 0.89601 0.06772 0.25961 0.15634 1.17450 0.81383 0.74580 0.71063 0.89995 0.79122 0.83969 0.05630 -0.02823 0.23539 1.17453 0.81384 0.78023 0.35078 0.90242 0.73698 0.84552 -0.01517 0.02779 0.17445 1.17436 0.81410 0.75283 0.52022 0.88578 0.94541 0.79070 0.02105 0.12892 0.20776 1.17433 0.81414 0.75098 0.54089 0.89097 0.94804 0.79634 0.09657 0.13257 0.22980 1.17442 0.81417 0.75722 0.52591 0.92905 0.90277 0.77064 0.14624 -0.06567 0.22925 1.17471 0.81401 0.81176 0.22679 0.81413 0.70772 0.88991 0.07274 0.18741 0.09000 0.50131 0.21845 0.50229 0.20873 0.51064 0.22927 0.50854 0.22941 0.51362 0.24461 0.47225 0.14630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F O O C C C C C C C C H H H H H H -0.046103 -0.196663 -0.412724 -0.213661 0.401033 -0.627073 -0.239080 0.208639 -0.241132 -0.374619 -0.183993 0.210818 0.280232 0.288977 0.260091 0.262044 0.241766 0.381448 0.00000 -4.75098846e-01 3.38171429e-02 -3.04245924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2076 0.0860 -0.7733 1.4365 -58.0921 -77.7063 -79.9376 0.5786 -1.8977 0.2218 13.8199 -5.7943 -8.0256 0.5786 -1.8977 0.2218 13.6544 -55.7494 -4.1504 -8.3607 -19.9089 31.2118 -2.3545 -20.2307 7.0872 0.5111 -1277.9098 -1058.5821 -250.1712 -9.7056 75.6724 -13.4171 9.5311 -6.0949 14.8976 -410.2359 -331.9422 -215.7929 10.2606 -6.8842 -7.3239 0 -1018.0647049 3.788E-9 3.034E-5 10.2747493,-4.3079171,-5.9668321,0.4302108,-1.4109006,0.1649008 C01 [X(C8H6Cl1F1O2)] -0.4750988 0.0338171 -0.3042459 @ -0.000002527 -0.000013385 0.000004782 -0.000016648 0.000023009 0.000008590 0.000074872 -0.000001262 -0.000040607 0.000023962 0.000000737 -0.000078211 -0.000012846 -0.000011515 0.000002843 -0.000002596 0.000004947 -0.000008506 0.000011619 0.000031423 0.000008038 0.000028237 -0.000031572 -0.000031015 0.000014891 0.000005244 -0.000006885 -0.000011298 0.000017060 0.000005547 -0.000009358 -0.000012982 0.000004608 -0.000100717 -0.000009772 0.000137074 0.000005588 -0.000000183 -0.000000187 0.000007510 0.000001100 -0.000006049 -0.000002574 0.000001754 0.000005781 -0.000004646 -0.000001629 -0.000003322 0.000000523 0.000002636 0.000001341 -0.000003991 -0.000005613 -0.000003823 182.53580319999992 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000123464 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6ClFO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.53580319999992 0 1 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4635.inp" -scrdir="/scratch/" chk=000123464-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 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 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| 0.000143 0.000043 0.017067 0.004668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.595191e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.6704056584 140 324 140 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.53580319999992 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.208827 0.000000 4.436663 4.609990 0.000000 3.895226 3.874939 2.323991 0.000000 2.795666 2.413496 3.741205 2.909255 0.000000 3.151710 2.843280 2.393967 2.494337 1.509813 0.000000 1.824967 3.675702 4.554520 3.520744 1.414758 2.580365 0.000000 4.080527 1.411387 4.669717 3.602072 1.412632 2.545318 2.385626 0.000000 2.780336 4.197438 5.891721 4.550849 2.482871 3.882323 1.407957 2.786062 0.000000 4.633829 2.413178 5.984057 4.618702 2.491247 3.862303 2.809089 1.402660 2.452890 0.000000 4.099571 3.695795 6.493936 5.011246 2.864865 4.374177 2.429062 2.411806 1.413391 1.412133 0.000000 3.611657 3.600831 1.402357 1.245986 2.528937 1.527214 3.360305 3.437986 4.618966 4.679586 5.154542 0.000000 2.790911 3.800583 2.548383 3.212311 2.170832 1.103819 2.797382 3.388295 4.173073 4.604147 4.904008 2.137407 0.000000 4.195248 2.429121 2.657217 3.129372 2.162461 1.104366 3.450716 2.675585 4.626167 4.067508 4.860784 2.132336 1.775677 0.000000 2.893607 5.290268 6.622057 5.279868 3.463350 4.753195 2.173543 3.878882 1.092924 3.447795 2.186712 5.402580 4.885516 5.580838 0.000000 5.726507 2.630394 6.753661 5.372852 3.465836 4.711855 3.901629 2.166711 3.455358 1.092995 2.197390 5.482004 5.520716 4.729130 4.369922 0.000000 4.953739 4.583769 7.566907 5.982949 3.959039 5.468341 3.421592 3.409106 2.173426 2.175223 1.094186 6.213009 5.979888 5.933775 2.516598 2.538189 0.000000 5.022626 5.270184 0.995495 2.403723 4.483408 3.268322 5.217250 5.353901 6.499321 6.612462 7.100648 1.969073 3.484532 3.554334 7.185067 7.352473 8.143810 0.000000 C8H6ClFO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.53580319999992 AuxInfo=1/0/N:11,9,10,6,5,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClFOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s7;s8;s9s10;s3s4s6;s6;s6;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.9807238 0.7110638 0.4641377 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= 3916 NPrTT= 19970 LenC2= 3630 LenP2D= 12604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1017.82559832090 -1017.76520297100 0.060395349899 -1017.96773662802 -0.202533657024 -1017.86317474896 0.104561879060 -1018.04328629832 -0.180111549355 -1018.06341535259 -0.020129054275 -1018.06454743955 -0.001132086956 -1018.06465351882 -0.000106079270 -1018.06466694682 -0.000013427998 -1018.06466814665 -0.000001199830 -1018.06472565087 -0.000057504218 -1018.06472573382 -0.000000082958 -1018.06472569017 0.000000043654 -1018.06472586511 -0.000000174937 -1018.06472588040 -0.000000015291 -1018.06472588116 -0.000000000768 -1018.06472588116 0.000000000001 -1018.06472588118 -0.000000000012 -1018.06472588 18 1.014197680423e+03 -3.924653640383e+03 1.130720828420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194499. IVT= 79574 IEndB= 79574 NGot= 2818572288 MDV= 2769779330 LenX= 2769779330 LenY= 2769759289 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.04D+02 8.21D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 4.26D+01 1.69D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 2.85D-01 7.50D-02. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 2.76D-04 3.05D-03. 46 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 5.22D-08 3.21D-05. 9 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.16D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 2.97D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.105 7.517 105.919 -13.959 1.827 61.301 212.673 16.951 214.726 -45.075 6.543 115.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.800S 2017-08-27T09:19:56.000+02:00 -100.71766 -24.28918 -18.81786 -18.77571 -10.04908 -10.00833 -9.98624 -9.95334 -9.93860 -9.93762 -9.93397 -9.93348 -9.19665 -7.02237 -7.00872 -7.00833 -1.11757 -1.02492 -0.94590 -0.83204 -0.77883 -0.74452 -0.69040 -0.67670 -0.58925 -0.57025 -0.54906 -0.49107 -0.47074 -0.45863 -0.45180 -0.42122 -0.41924 -0.41084 -0.40404 -0.39536 -0.36570 -0.36353 -0.35396 -0.34259 -0.34122 -0.32498 -0.30003 -0.28422 -0.28272 -0.24672 -0.23994 -0.23526 -0.06609 -0.06059 -0.05491 -0.03358 0.03201 0.04752 0.06973 0.10787 0.11480 0.11917 0.13049 0.14636 0.15822 0.16028 0.16576 0.19454 0.19996 0.22423 0.24151 0.26122 0.27162 0.27363 0.29703 0.32011 0.32251 0.33334 0.33848 0.34341 0.34697 0.36236 0.37201 0.38795 0.40157 0.40590 0.41071 0.43498 0.45667 0.47312 0.48780 0.50197 0.51580 0.53388 0.54624 0.58960 0.59540 0.60963 0.63833 0.65575 0.66303 0.69468 0.72161 0.72929 0.76682 0.79204 0.83637 0.84638 0.86870 0.87998 0.90164 0.91301 0.91942 0.96506 0.99941 1.02023 1.02859 1.03556 1.09242 1.11418 1.15406 1.16224 1.21795 1.36830 1.40732 1.55808 1.66421 1.92643 5.87452 5.89866 5.91810 8.82357 22.23780 22.40217 22.51241 22.52890 22.60801 22.61914 22.65295 22.75126 41.44062 41.51704 52.97755 217.72892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F O O C C C C C C C C H H H H H H -0.046076 -0.196683 -0.412737 -0.213648 0.401005 -0.627053 -0.239220 0.208698 -0.241067 -0.374584 -0.184018 0.210810 0.280253 0.288969 0.260082 0.262038 0.241781 0.381449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F O O C C C C C C C C -0.046076 -0.196683 -0.031288 -0.213648 0.401005 -0.057830 -0.239220 0.208698 0.019015 -0.112545 0.057763 0.210810 0.00000 -4.70153088e-01 7.48589793e-02 -3.04753565e-01 1.21105109e+02 7.51714608e+00 1.05918741e+02 -1.39586938e+01 1.82698771e+00 6.13006863e+01 -4.5366 -0.0014 0.0014 0.0022 4.3891 8.0906 25.7554 37.2086 73.3368 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 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|A|A|A 25.6831 37.2034 73.3223 124.4454 216.3491 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