Gaussian 09 GINC-KIMIK2119 CBGUSER 000115891 EM64L-G09RevD.01 29-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 238.43209999999993 0 1 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17806.inp" -scrdir="/scratch/" chk=000115891.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 000115891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 4 4 5 5 6 7 7 7 9 9 11 11 12 12 13 8 8 8 7 10 9 13 10 8 14 15 10 11 12 16 13 17 18 1.7903 1.7886 1.7886 1.4322 1.383 1.3588 1.359 1.2504 1.5285 1.0977 1.0977 1.423 1.3756 1.4153 1.0809 1.3754 1.0804 1.0802 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 A29 7 9 4 4 4 8 8 14 1 1 1 2 2 3 5 5 10 4 4 6 9 9 12 11 11 13 5 5 12 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 8 14 15 14 15 15 2 3 7 3 7 7 10 11 11 6 9 9 12 16 16 13 17 17 12 18 18 117.5126 106.6182 110.8883 108.5307 108.5221 110.3231 110.3186 108.1828 108.6688 108.6474 109.236 109.1136 110.5695 110.5592 117.8917 110.5628 131.5455 121.0388 112.408 126.5532 106.1274 126.7852 127.0874 106.1186 127.6039 126.2775 110.573 115.6221 133.8049 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 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 10 10 10 7 7 13 13 9 9 4 4 4 14 14 14 15 15 15 5 5 11 11 5 5 10 10 9 9 16 16 11 11 17 17 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 14 15 6 9 10 11 12 18 1 2 3 1 2 3 1 2 3 4 6 4 6 12 16 12 16 13 17 13 17 5 18 5 18 -179.9993 58.6689 -58.6787 0.011 -179.9555 179.9832 -0.0081 0.0159 -179.992 179.9945 60.4528 -60.4964 -59.7342 -179.2759 59.7749 59.7369 -59.8048 179.246 179.9733 0.009 -0.0376 179.9981 -0.0023 179.9986 -179.9921 0.0088 0.0117 -179.9967 -179.9892 0.0023 -0.0173 179.9926 179.991 0.0009 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 91 108 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= 5050 NPrTT= 24595 LenC2= 4319 LenP2D= 13756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.58D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.01266 0.01785 0.01916 0.02038 0.02122 0.02169 0.02232 0.02318 0.02375 0.05347 0.05752 0.06039 0.07961 0.09252 0.11379 0.13591 0.14788 0.14927 0.16036 0.16532 0.19239 0.22280 0.22541 0.24967 0.25005 0.25005 0.25025 0.25144 0.26187 0.27037 0.27846 0.28932 0.33896 0.33936 0.34653 0.35822 0.35936 0.36026 0.36473 0.41027 0.42186 0.44026 0.44770 0.48295 0.51915 0.52211 0.81807 RFO step: Lambda=-1.70534358D-07. 1 2 0.00034327 0.00000007 0.00000012 0.00000011 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 A29 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 3.53272 3.50621 3.50621 2.77585 2.68121 2.66806 2.63903 2.36360 2.88420 2.08784 2.08784 2.75935 2.63324 2.72043 2.05474 2.62675 2.05542 2.05333 1.99184 1.85359 1.87869 1.92692 1.92691 1.91588 1.91588 1.89960 1.90175 1.90175 1.86507 1.91114 1.94144 1.94145 2.04482 1.91383 2.32454 2.14523 1.90302 2.23494 1.86705 2.18508 2.23106 1.86232 2.21743 2.20343 1.92800 2.01585 2.33934 -3.14159 1.05064 -1.05064 -0.00023 -3.14130 3.14158 -0.00004 -0.00001 -3.14157 3.14158 1.06779 -1.06780 -1.04365 -3.11745 1.03015 1.04365 -1.03015 3.11745 3.14128 0.00024 -0.00028 -3.14132 0.00007 -3.14157 -3.14155 -0.00001 -0.00007 3.14155 3.14157 0.00001 0.00005 -3.14158 -3.14157 -0.00001 0.00010 0.00002 0.00002 -0.00007 -0.00006 -0.00005 -0.00011 0.00010 0.00006 0.00001 0.00001 0.00005 0.00010 -0.00006 0.00001 0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00010 0.00011 -0.00023 -0.00034 -0.00021 -0.00007 0.00014 0.00023 0.00004 0.00004 0.00006 0.00015 0.00001 0.00001 0.00012 0.00002 0.00000 0.00019 0.00001 0.00004 0.00008 0.00009 -0.00003 -0.00003 -0.00014 0.00002 0.00002 0.00005 -0.00005 -0.00002 -0.00003 0.00012 0.00008 -0.00020 0.00007 0.00008 -0.00016 -0.00007 0.00009 -0.00002 -0.00005 0.00004 0.00001 0.00004 0.00004 -0.00007 0.00000 -0.00003 0.00003 0.00019 -0.00021 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00006 0.00012 0.00007 0.00016 -0.00009 -0.00014 -0.00005 0.00024 -0.00019 0.00021 -0.00022 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00009 -0.00009 -0.00002 0.00010 0.00002 -0.00021 0.00001 0.00001 0.00000 0.00000 0.00004 0.00008 -0.00011 0.00001 0.00007 0.00002 0.00000 -0.00016 -0.00007 -0.00025 0.00022 0.00022 -0.00016 -0.00016 0.00014 0.00004 0.00004 -0.00028 0.00019 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00006 0.00009 -0.00001 0.00009 -0.00008 -0.00006 -0.00002 0.00008 0.00013 0.00008 -0.00021 0.00002 0.00025 -0.00021 0.00003 -0.00002 -0.00001 0.00000 0.00007 0.00001 0.00000 0.00012 -0.00011 0.00002 0.00014 -0.00010 -0.00001 0.00011 -0.00013 0.00004 -0.00001 0.00003 -0.00003 -0.00007 -0.00001 -0.00006 0.00001 0.00011 0.00005 0.00005 -0.00002 -0.00011 -0.00004 -0.00005 0.00003 0.00023 0.00001 0.00001 -0.00025 -0.00024 -0.00020 -0.00028 0.00016 0.00024 0.00004 0.00004 0.00010 0.00023 -0.00010 0.00002 0.00019 0.00003 0.00000 0.00003 -0.00007 -0.00022 0.00030 0.00030 -0.00020 -0.00020 0.00001 0.00007 0.00007 -0.00022 0.00014 -0.00003 -0.00003 0.00014 0.00010 -0.00024 0.00004 0.00003 -0.00007 -0.00008 0.00018 -0.00010 -0.00012 0.00003 0.00009 0.00017 0.00012 -0.00028 0.00002 0.00022 -0.00018 0.00022 -0.00023 0.00000 0.00003 0.00005 -0.00001 0.00002 0.00009 -0.00005 0.00014 0.00021 0.00006 -0.00010 -0.00003 -0.00017 0.00028 -0.00020 0.00024 -0.00024 -0.00010 -0.00002 -0.00007 0.00002 0.00013 0.00007 0.00004 -0.00002 -0.00012 -0.00004 -0.00005 0.00003 3.53295 3.50622 3.50623 2.77560 2.68097 2.66786 2.63875 2.36375 2.88443 2.08788 2.08788 2.75945 2.63347 2.72032 2.05476 2.62694 2.05545 2.05333 1.99186 1.85353 1.87847 1.92721 1.92721 1.91568 1.91568 1.89960 1.90182 1.90182 1.86485 1.91128 1.94142 1.94142 2.04496 1.91393 2.32430 2.14527 1.90304 2.23487 1.86696 2.18527 2.23096 1.86220 2.21746 2.20352 1.92816 2.01596 2.33906 -3.14157 1.05086 -1.05082 -0.00001 -3.14154 3.14158 -0.00001 0.00005 -3.14158 -3.14158 1.06788 -1.06785 -1.04352 -3.11724 1.03021 1.04355 -1.03018 3.11728 3.14156 0.00004 -0.00004 -3.14156 -0.00003 -3.14159 3.14157 0.00001 0.00006 -3.14157 -3.14157 -0.00001 -0.00007 3.14157 3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000035 0.001415 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.619170e-07 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 4 4 5 5 6 7 7 7 9 9 11 11 12 12 13 8 8 8 7 10 9 13 10 8 14 15 10 11 12 16 13 17 18 1.8694 1.8554 1.8554 1.4689 1.4188 1.4119 1.3965 1.2508 1.5263 1.1048 1.1048 1.4602 1.3935 1.4396 1.0873 1.39 1.0877 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A29 7 9 4 4 4 8 8 14 1 1 1 2 2 3 5 5 10 4 4 6 9 9 12 11 11 13 5 5 12 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 8 14 15 14 15 15 2 3 7 3 7 7 10 11 11 6 9 9 12 16 16 13 17 17 12 18 18 114.1238 106.203 107.6408 110.4041 110.4036 109.7718 109.7717 108.8388 108.9623 108.9624 106.8607 109.5001 111.2366 111.2369 117.1598 109.6541 133.1861 122.9126 109.0349 128.0525 106.9738 125.1961 127.8301 106.703 127.0496 126.2474 110.4661 115.4995 134.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 10 7 7 13 13 9 9 4 4 4 14 14 14 15 15 15 5 5 11 11 5 5 10 10 9 9 16 16 11 11 17 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 14 15 6 9 10 11 12 18 1 2 3 1 2 3 1 2 3 4 6 4 6 12 16 12 16 13 17 13 17 5 18 5 -179.9998 60.1972 -60.1972 -0.0134 -179.9834 179.9991 -0.0023 -0.0005 -179.9989 -180.0005 61.1797 -61.1804 -59.797 -178.6168 59.0231 59.7967 -59.0231 178.6168 179.9819 0.0139 -0.0163 -179.9843 0.004 -179.999 180.0024 -0.0006 -0.0042 -180.0025 -180.0011 0.0006 0.0029 180.001 180.0012 -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 0 238.43209999999993 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.907593 0.000000 2.907241 2.914300 0.000000 4.010357 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-0.00998 0.00185 -0.00002 -0.00002 0.00165 0.01277 0.00000 -0.03188 -0.00004 0.00063 -0.10185 -0.01716 -0.00440 0.01883 0.02171 -0.01502 0.03391 -0.05387 -0.01881 0.02261 -0.00637 -0.00001 0.00052 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97475 1.01088 1.09332 0.90368 1.78613 1.79797 1.80346 0.22863 0.22739 0.22683 0.71262 0.86608 0.93756 0.57641 0.80247 0.92169 0.74386 1.22398 0.97462 1.01113 1.09228 0.90392 1.80344 1.79599 1.78826 0.22682 0.22765 0.22842 0.93732 0.84013 0.74015 0.92716 0.77819 0.59875 0.74386 1.22398 0.97462 1.01113 1.09227 0.90392 1.80344 1.79598 1.78826 0.22682 0.22765 0.22842 0.93731 0.84012 0.74016 0.92718 0.77815 0.59882 1.13227 0.85941 0.94335 0.87311 0.96827 1.20944 1.28362 0.12808 0.38714 0.45798 1.13231 0.85929 0.96077 0.86371 1.01601 1.23472 1.20785 0.12676 0.32105 0.43024 1.13253 0.85915 0.97641 0.86336 1.31086 1.04621 1.01862 0.44292 0.21256 0.37755 1.17434 0.81419 0.74790 0.53838 0.72092 0.87532 1.01624 -0.07465 0.04166 0.21955 1.17458 0.81373 0.70374 1.00547 0.86178 0.84171 0.79177 0.19899 0.19761 0.19402 1.17422 0.81399 0.76886 0.32210 0.80216 0.90722 0.91000 -0.08087 -0.01556 0.22150 1.17449 0.81394 0.80470 0.16894 0.86216 0.86695 0.77149 0.06784 0.08855 0.16015 1.17434 0.81412 0.75858 0.51846 0.93507 0.93447 0.77224 0.09377 0.11560 0.22493 1.17432 0.81421 0.75620 0.47247 0.90680 0.94241 0.80371 0.00968 0.12052 0.25540 1.17442 0.81410 0.77950 0.44534 0.88628 0.84683 0.83155 0.10701 0.06158 0.21670 0.50814 0.21936 0.50815 0.21936 0.50986 0.19861 0.51204 0.21979 0.51225 0.21434 -2.1840 -2.1999 -0.0004 3.1000 -83.7653 -98.8896 -95.2593 10.0043 -0.0016 0.0020 8.8727 -6.2515 -2.6212 10.0043 -0.0016 0.0020 -305.3768 9.9294 -0.0114 -70.7043 11.0311 0.0051 -65.5535 15.9781 -0.0068 0.0036 -4453.6085 -766.0886 -403.1220 145.3299 -0.0947 119.8946 0.0028 -0.0408 -0.0047 -900.9056 -900.9943 -184.9363 0.0105 -0.0112 10.2792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.031748 0.000000 3.031750 3.030406 0.000000 4.060479 3.099080 3.099095 0.000000 7.599986 6.441891 6.441510 3.652174 0.000000 5.284753 5.084112 5.083980 2.346490 2.888384 0.000000 2.734842 2.797045 2.797050 1.468919 4.866813 2.714411 0.000000 1.869433 1.855406 1.855407 2.417850 6.067665 4.216960 1.526252 0.000000 6.385812 5.101806 5.101589 2.344486 1.411877 2.438849 3.691996 4.753007 0.000000 5.158444 4.387722 4.387739 1.418836 2.451054 1.250761 2.423725 3.723711 1.460183 0.000000 6.860291 5.105776 5.105520 2.894892 2.293147 3.761172 4.363535 5.060242 1.393450 2.618931 0.000000 8.286761 6.482520 6.482128 4.277483 2.289076 4.679824 5.736026 6.497613 2.277137 3.724814 1.439588 0.000000 8.629598 7.134181 7.133715 4.577101 1.396514 4.246676 5.936350 6.963447 2.245890 3.614177 2.270419 1.390015 0.000000 2.893901 3.779211 2.972617 2.123680 5.074987 2.688722 1.104839 2.165862 4.043515 2.709347 4.852897 6.157264 6.224195 0.000000 2.893896 2.972608 3.779214 2.123674 5.075281 2.688880 1.104839 2.165860 4.043684 2.709339 4.853062 6.157514 6.224518 1.797127 0.000000 6.398504 4.423809 4.423695 2.758645 3.338476 4.265689 4.165557 4.538597 2.206931 3.024595 1.087323 2.274807 3.328174 4.763791 4.763857 0.000000 9.077215 7.081538 7.081129 5.161092 3.336797 5.754667 6.630006 7.242947 3.332012 4.756886 2.267660 1.087681 2.214288 7.090066 7.090312 2.761817 0.000000 9.623643 8.184775 8.184243 5.593958 2.106513 4.970804 6.906507 7.998841 3.249475 4.523592 3.348777 2.283079 1.086574 7.135660 7.136028 4.390966 2.790051 0.000000 1.1070436 0.2473782 0.2323511 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= 159 159 159 159 159 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 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= 5050 NPrTT= 24595 LenC2= 4303 LenP2D= 13657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.75D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1874.48182694616 -1873.79266538734 0.689161558814 -1874.38179919007 -0.589133802724 -1874.64783311773 -0.266033927667 -1874.66202397951 -0.014190861774 -1874.68507881761 -0.023054838102 -1874.68677630768 -0.001697490072 -1874.68704398293 -0.000267675247 -1874.68710712596 -0.000063143028 -1874.68713499812 -0.000027872169 -1874.68714153366 -0.000006535540 -1874.68725700729 -0.000115473623 -1874.68725557314 0.000001434148 -1874.68725743635 -0.000001863206 -1874.68725743068 0.000000005670 -1874.68725751604 -0.000000085360 -1874.68725751932 -0.000000003281 -1874.68725751968 -0.000000000361 -1874.68725751968 0.000000000001 -1874.68725751970 -0.000000000020 -1874.68725752 20 1.869589598365e+03 -6.618853207137e+03 1.783800608974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884765. IVT= 101570 IEndB= 101570 NGot= 2818572288 MDV= 2726933504 LenX= 2726933504 LenY= 2726906167 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.59269048e-01 -8.65517003e-01 -1.42907648e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.024798663 0.021099569 -0.000017544 -0.003785881 -0.018013118 -0.027941750 -0.003813208 -0.018052292 0.027944149 -0.001437088 -0.035670857 -0.000009650 -0.011198136 0.032390049 -0.000019503 -0.001681887 0.012205463 -0.000020228 0.005739436 0.016192165 -0.000032878 -0.022095294 0.008807752 0.000033818 0.023205145 -0.013372379 -0.000031584 0.014478575 0.025686449 0.000068928 0.009007392 -0.016769332 0.000006553 -0.011018794 -0.014566546 -0.000022966 -0.029155490 -0.002729205 0.000038331 0.004743028 0.003819125 0.003925407 0.004751981 0.003837775 -0.003924720 0.004267190 -0.001261161 0.000000900 -0.002341413 -0.004082811 -0.000003652 -0.004464221 0.000479355 0.000006387 0.035670857 0.013655951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1874.70147399384 -1874.70149668493 -0.000022691084 -1874.70149625080 0.000000434120 -1874.70149687526 -0.000000624450 -1874.70149689937 -0.000000024111 -1874.70149691400 -0.000000014630 -1874.70149691460 -0.000000000600 -1874.70149691466 -0.000000000065 -1874.70149691469 -0.000000000032 -1874.70149691 9 1.868680728418e+03 -6.576492010983e+03 1.763301801053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884765. IVT= 101570 IEndB= 101570 NGot= 2818572288 MDV= 2726933504 LenX= 2726933504 LenY= 2726906167 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734769 -100.731928 -100.731928 -18.857356 -18.829592 -18.780483 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105.840998 561.644289 561.789087 561.826485 1.868680728418D+03 PT603.100S 2017-08-29T01:37:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C H H H H H 0.162279 0.157936 0.157912 -0.242668 -0.152713 -0.240159 -0.073863 -0.783396 0.176382 0.220797 -0.341573 -0.255721 -0.163314 0.272499 0.272484 0.291532 0.268172 0.273412 0.00000 -18.78048 -10.09241 -10.05464 -10.00215 -9.98995 -9.98558 -9.94178 -9.93741 -9.21345 -9.21065 -9.21063 -7.04002 -7.03735 -7.03735 -7.02515 -7.02505 -7.02232 -7.02232 -7.02209 -7.02209 -1.05000 -1.02901 -0.95559 -0.87008 -0.77468 -0.77358 -0.76275 -0.73658 -0.69947 -0.61068 -0.57245 -0.55273 -0.52534 -0.51202 -0.47801 -0.45964 -0.44227 -0.43318 -0.42336 -0.41584 -0.40955 -0.39714 -0.38673 -0.36956 -0.34664 -0.33971 -0.31509 -0.31268 -0.30008 -0.28951 -0.28657 -0.28142 -0.27660 -0.27361 -0.25080 -0.23873 -0.10489 -0.10028 -0.06300 -0.04782 -0.02680 0.02974 0.04065 0.06736 0.08681 0.09802 0.10515 0.11077 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-1.22909 -0.00134 1.25832 -0.00053 0.44371 0.22311 -0.07686 0.42291 2.60266 0.11142 -0.00037 -0.44060 1.08553 0.99345 -0.00163 -0.00016 -0.03463 -0.00009 0.05893 -0.16029 0.00012 -0.32179 -0.00006 0.02596 -0.52544 -0.00003 0.56288 -0.30845 0.49575 0.10616 -0.25646 0.00041 -0.26139 0.36801 0.15363 -2.10693 0.00118 2.48066 0.53975 -2.50109 0.95936 -1.78978 0.24525 -0.55859 -0.59409 0.00000 0.01193 -0.00256 0.00946 0.00000 -0.00631 0.00000 0.01346 0.00024 -0.03130 -0.00001 -0.00347 -0.10265 0.01086 -0.01322 0.01682 0.01906 0.01948 0.03608 -0.05011 -0.02592 0.02160 -0.00627 0.00000 -0.00029 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22396 0.97493 1.01108 1.09509 0.91050 1.78613 1.79716 1.80322 0.22896 0.22775 0.22713 0.70808 0.85220 0.93121 0.62034 0.81830 0.93872 0.74387 1.22397 0.97484 1.01121 1.09542 0.90950 1.80327 1.79587 1.78743 0.22706 0.22787 0.22875 0.93254 0.83593 0.72608 0.94004 0.80049 0.62472 0.74387 1.22397 0.97484 1.01121 1.09542 0.90950 1.80327 1.79587 1.78744 0.22706 0.22787 0.22875 0.93254 0.83586 0.72616 0.94003 0.80038 0.62484 1.13241 0.85926 0.95222 0.89829 0.95531 1.17431 1.28352 0.15872 0.38307 0.46485 1.13242 0.85922 0.96375 0.88978 0.99487 1.20872 1.20841 0.16066 0.33434 0.44233 1.13256 0.85911 0.97945 0.86255 1.30190 1.04503 1.02094 0.43638 0.20981 0.37587 1.17441 0.81418 0.74949 0.55781 0.71114 0.86950 1.01017 -0.05495 0.03493 0.21959 1.17483 0.81368 0.71233 0.99273 0.82402 0.81180 0.74958 0.17910 0.17518 0.19285 1.17436 0.81402 0.76739 0.37590 0.77391 0.88968 0.89660 -0.07600 -0.02916 0.23139 1.17457 0.81395 0.80357 0.21204 0.84997 0.85856 0.75809 0.06378 0.07910 0.16218 1.17439 0.81415 0.75938 0.53104 0.92674 0.92374 0.76460 0.09193 0.10456 0.22941 1.17437 0.81424 0.75650 0.48364 0.89385 0.93592 0.79905 0.01302 0.11846 0.25987 1.17450 0.81413 0.78042 0.46058 0.87790 0.83170 0.82035 0.10184 0.05785 0.22355 0.50378 0.21998 0.50378 0.21999 0.50681 0.20563 0.50869 0.22783 0.50849 0.22062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C H H H H H 0.101350 0.111136 0.111138 -0.261975 -0.194488 -0.223591 -0.086253 -0.626104 0.181898 0.224181 -0.319935 -0.248924 -0.142818 0.276233 0.276227 0.287562 0.263475 0.270890 0.00000 -9.24413175e-01 -8.22437327e-01 -1.20209473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3496 -2.0904 -0.0003 3.1449 -84.6236 -98.5529 -95.6073 10.6963 -0.0007 -0.0004 8.3043 -5.6250 -2.6794 10.6963 -0.0007 -0.0004 -315.9317 10.7484 -0.0075 -70.6985 10.1316 0.0071 -64.5670 16.1338 -0.0067 -0.0003 -4524.0065 -802.4246 -427.6455 151.4522 -0.0547 118.2557 -0.0122 -0.0061 -0.0082 -917.1192 -920.4644 -194.3689 0.0060 0.0072 8.0812 0 -1874.7014969 5.255E-9 6.284E-5 6.1740735,-4.1820367,-1.9920368,7.952447,-0.0005352,-0.0002762 C01 [X(C7H5Cl3O3)] -0.9244132 -0.8224373 -0.0001202 @ 0.000074120 0.000070024 0.000000343 -0.000000509 -0.000002075 -0.000022964 -0.000001039 -0.000001611 0.000022265 0.000020109 0.000023040 -0.000016596 -0.000048273 -0.000073021 -0.000005135 -0.000004462 0.000096626 -0.000024446 -0.000163873 0.000064706 -0.000002641 -0.000049816 -0.000117910 -0.000000512 -0.000136932 0.000115767 -0.000010547 0.000112177 -0.000114102 0.000064258 -0.000013320 -0.000094881 -0.000009626 0.000038556 -0.000093369 0.000006763 0.000124728 0.000186123 -0.000003723 0.000029543 0.000004381 0.000009701 0.000031334 0.000004673 -0.000008835 -0.000004965 -0.000020315 -0.000000312 0.000001248 -0.000019357 0.000001270 -0.000008625 -0.000028698 0.000000737 238.43209999999993 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000115891 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.43209999999993 0 1 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18600.inp" -scrdir="/scratch/" chk=000115891-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 000115891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000182 0.000066 0.002823 0.000929 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.794234e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.8079535539 164 368 164 61 61 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 0 238.43209999999993 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.031748 0.000000 3.031750 3.030405 0.000000 4.060480 3.099080 3.099094 0.000000 7.599986 6.441891 6.441510 3.652174 0.000000 5.284753 5.084112 5.083980 2.346490 2.888384 0.000000 2.734842 2.797044 2.797050 1.468918 4.866813 2.714411 0.000000 1.869432 1.855406 1.855407 2.417851 6.067666 4.216961 1.526252 0.000000 6.385812 5.101806 5.101589 2.344486 1.411877 2.438850 3.691995 4.753007 0.000000 5.158444 4.387722 4.387739 1.418836 2.451054 1.250761 2.423725 3.723712 1.460183 0.000000 6.860291 5.105776 5.105519 2.894892 2.293147 3.761173 4.363535 5.060242 1.393450 2.618931 0.000000 8.286761 6.482520 6.482127 4.277483 2.289076 4.679825 5.736026 6.497614 2.277138 3.724815 1.439588 0.000000 8.629599 7.134182 7.133715 4.577101 1.396515 4.246677 5.936350 6.963448 2.245891 3.614178 2.270419 1.390015 0.000000 2.893900 3.779211 2.972616 2.123680 5.074988 2.688722 1.104840 2.165862 4.043515 2.709347 4.852897 6.157265 6.224196 0.000000 2.893896 2.972609 3.779214 2.123675 5.075282 2.688880 1.104840 2.165861 4.043685 2.709340 4.853062 6.157515 6.224519 1.797127 0.000000 6.398504 4.423808 4.423694 2.758645 3.338476 4.265690 4.165557 4.538598 2.206930 3.024594 1.087322 2.274807 3.328174 4.763791 4.763857 0.000000 9.077215 7.081537 7.081129 5.161091 3.336797 5.754667 6.630005 7.242947 3.332012 4.756886 2.267661 1.087680 2.214288 7.090066 7.090313 2.761817 0.000000 9.623644 8.184775 8.184243 5.593958 2.106514 4.970804 6.906507 7.998842 3.249475 4.523592 3.348777 2.283079 1.086574 7.135660 7.136029 4.390965 2.790051 0.000000 C7H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18ClClClOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 1.1070435 0.2473782 0.2323511 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= 5050 NPrTT= 24595 LenC2= 4303 LenP2D= 13657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.75D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1874.49819010223 -1873.82548759514 0.672702507087 -1874.39198277449 -0.566495179345 -1874.65613575257 -0.264152978080 -1874.67146793333 -0.015332180757 -1874.69806963191 -0.026601698584 -1874.70089554601 -0.002825914096 -1874.70128146024 -0.000385914231 -1874.70138275396 -0.000101293721 -1874.70141241936 -0.000029665401 -1874.70141915005 -0.000006730696 -1874.70141997365 -0.000000823599 -1874.70150424302 -0.000084269362 -1874.70150444332 -0.000000200308 -1874.70150432163 0.000000121691 -1874.70150449310 -0.000000171468 -1874.70150450693 -0.000000013835 -1874.70150450886 -0.000000001920 -1874.70150450899 -0.000000000140 -1874.70150450901 -0.000000000012 -1874.70150450900 0.000000000005 -1874.70150451 21 1.868680763961e+03 -6.576492072133e+03 1.763301850109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885029. IVT= 101834 IEndB= 101834 NGot= 2818572288 MDV= 2726933240 LenX= 2726933240 LenY= 2726905903 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= 13530 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788903. 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= 13530 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= 1.10D-14 1.75D-09 XBig12= 2.63D+02 1.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 1.41D+02 3.19D+00. 54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 1.12D+00 2.11D-01. 54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 1.73D-03 5.69D-03. 50 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 5.51D-07 8.10D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 8.13D-11 1.16D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 2.14D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.122 -19.754 113.128 -0.006 -0.005 76.513 245.838 -42.951 256.643 -0.015 -0.021 135.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.300S 2017-08-29T01:40:19.000+02:00 -100.73476 -100.73193 -100.73193 -18.85736 -18.82959 -18.78048 -10.09241 -10.05464 -10.00215 -9.98995 -9.98558 -9.94178 -9.93740 -9.21345 -9.21065 -9.21063 -7.04002 -7.03735 -7.03735 -7.02514 -7.02504 -7.02232 -7.02232 -7.02209 -7.02209 -1.05000 -1.02901 -0.95559 -0.87008 -0.77468 -0.77358 -0.76275 -0.73658 -0.69947 -0.61068 -0.57245 -0.55273 -0.52534 -0.51202 -0.47801 -0.45964 -0.44227 -0.43318 -0.42336 -0.41584 -0.40954 -0.39714 -0.38673 -0.36956 -0.34664 -0.33971 -0.31509 -0.31268 -0.30008 -0.28951 -0.28657 -0.28142 -0.27660 -0.27361 -0.25080 -0.23873 -0.10489 -0.10028 -0.06300 -0.04782 -0.02680 0.02974 0.04065 0.06737 0.08682 0.09802 0.10515 0.11077 0.12972 0.13314 0.15236 0.16846 0.19701 0.22006 0.23044 0.24236 0.26357 0.26359 0.27241 0.28858 0.30249 0.30288 0.31323 0.32739 0.33318 0.33918 0.34490 0.36187 0.36952 0.37900 0.38818 0.41684 0.44813 0.45624 0.49233 0.50032 0.54853 0.56157 0.57339 0.57964 0.58668 0.60755 0.64047 0.65428 0.66221 0.68100 0.70829 0.71046 0.71318 0.72637 0.73181 0.75938 0.78064 0.79456 0.80880 0.84558 0.85415 0.87794 0.89147 0.92199 0.94919 0.95201 0.97873 0.98952 1.05647 1.08963 1.10797 1.14063 1.18842 1.24345 1.34738 1.65185 1.68320 1.74023 5.83951 5.84294 5.85703 5.86476 5.88011 5.88273 5.88790 5.89160 5.89168 8.55489 8.68204 8.70929 22.25990 22.39635 22.40582 22.51497 22.52495 22.59944 22.68618 41.47014 41.49433 41.52734 217.42749 217.56124 217.59342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O C C C C C C C H H H H H 0.101350 0.111138 0.111140 -0.261977 -0.194490 -0.223605 -0.086247 -0.626098 0.181893 0.224200 -0.319978 -0.248903 -0.142805 0.276226 0.276219 0.287585 0.263462 0.270889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O O C C C C C C C 0.101350 0.111138 0.111140 -0.261977 -0.194490 -0.223605 0.466197 -0.626098 0.181893 0.224200 -0.032393 0.014559 0.128084 0.00000 9.00193322e-01 -8.48878503e-01 1.21775773e-04 1.55122286e+02 -1.97537057e+01 1.13127604e+02 -5.70947335e-03 -5.19716577e-03 7.65128214e+01 -14.7334 -9.4004 0.0018 0.0021 0.0025 1.9415 2.5238 30.7942 55.4718 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 -11.5478 30.7882 55.4683 73.9812 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