Gaussian 09 GINC-KIMIK2073 CBGUSER 000092052 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.98579999999993 0 1 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20047.inp" -scrdir="/scratch/" chk=000092052.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 10 11 13 18 12 13 7 8 9 13 14 15 10 16 11 17 12 12 1.7137 1.7137 1.3569 0.981 1.226 1.2241 1.459 1.3886 1.3885 1.5019 1.0961 1.0961 1.3397 1.085 1.3399 1.0851 1.4942 1.4942 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 13 7 7 8 6 6 6 13 13 14 6 6 10 6 6 11 1 1 8 2 2 9 4 4 10 3 3 5 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 8 9 9 13 14 15 14 15 15 10 16 16 11 17 17 8 12 12 9 12 12 10 11 11 5 7 7 111.8993 121.0417 121.0758 117.7861 109.2364 111.0018 110.652 108.8219 108.901 108.1794 124.4617 113.8172 121.7211 124.4536 113.8014 121.745 122.6751 118.704 118.6207 122.6752 118.7019 118.6227 121.9882 121.9788 116.0328 123.3255 112.6715 123.9984 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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 1 1 8 8 2 2 9 9 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 7 13 14 15 13 14 15 10 16 10 16 11 17 11 17 3 5 3 5 3 5 1 12 1 12 2 12 2 12 4 11 4 11 4 10 4 10 -0.2742 -179.529 89.9913 -30.0075 -150.1294 -86.3594 153.6418 33.5199 -177.9939 2.065 -1.5267 178.5322 177.9963 -2.0969 1.5304 -178.5628 177.1781 -2.0709 -61.4912 119.2598 56.2263 -123.0227 -179.8266 0.3667 0.1101 -179.6966 179.8082 -0.3738 -0.0915 179.7265 0.8201 -179.0199 -179.3655 0.7946 -0.8059 179.0341 179.3688 -0.7913 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= 4656 NPrTT= 23291 LenC2= 4137 LenP2D= 13880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00664 0.00859 0.01063 0.01106 0.01536 0.01718 0.01866 0.02161 0.02212 0.02256 0.02451 0.02459 0.04190 0.04965 0.06559 0.10162 0.12040 0.13351 0.15999 0.16157 0.16674 0.22195 0.23237 0.23455 0.24919 0.24999 0.24999 0.25011 0.25884 0.26920 0.29430 0.31980 0.32555 0.34097 0.34142 0.34291 0.34416 0.35387 0.36646 0.37794 0.45870 0.46495 0.50811 0.52291 0.53775 0.57640 0.81932 0.95007 RFO step: Lambda=-2.09496501D-06. 1 2 3 0.00134810 0.00000134 0.00000000 0.00000193 0.00000160 0.00000160 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 3.40809 3.40800 2.63858 1.88063 2.39595 2.34719 2.77079 2.63181 2.63200 2.90174 2.08606 2.08573 2.60477 2.06341 2.60472 2.06345 2.79702 2.79720 1.92537 2.09909 2.09769 2.08403 1.96921 1.92335 1.92498 1.89086 1.89309 1.85861 2.10958 2.04117 2.13243 2.10967 2.04097 2.13253 2.06519 2.05147 2.16653 2.06530 2.05151 2.16637 2.17676 2.17664 1.92976 2.16909 1.89396 2.22014 -0.00256 3.13707 1.54230 -0.57371 -2.62084 -1.52487 2.64231 0.59518 -3.09900 0.04700 -0.03125 3.11475 3.09899 -0.04767 0.03118 -3.11548 3.12148 -0.02215 -1.02735 2.11220 0.98346 -2.16017 -3.12639 0.01455 0.01055 -3.13169 3.12600 -0.01439 -0.01025 3.13254 0.00866 -3.14004 -3.13229 0.00220 -0.00819 3.14050 3.13221 -0.00228 -0.00031 -0.00030 0.00009 0.00020 -0.00016 0.00046 0.00014 0.00005 0.00004 0.00028 0.00004 0.00005 0.00013 0.00012 0.00014 0.00012 0.00019 0.00017 0.00016 -0.00007 -0.00001 0.00008 0.00017 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00023 -0.00021 -0.00003 0.00023 -0.00020 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00002 0.00002 -0.00009 0.00007 -0.00009 0.00007 0.00009 -0.00007 0.00009 -0.00007 -0.00118 -0.00118 -0.00055 0.00020 0.00049 0.00062 0.00002 -0.00003 -0.00003 0.00064 0.00013 0.00013 0.00036 0.00017 0.00036 0.00017 0.00020 0.00021 0.00037 -0.00025 -0.00036 0.00058 0.00037 -0.00005 0.00020 -0.00018 0.00002 -0.00041 -0.00019 0.00007 0.00012 -0.00019 0.00006 0.00012 0.00088 -0.00046 -0.00042 0.00089 -0.00047 -0.00042 -0.00030 -0.00031 0.00061 0.00031 -0.00001 -0.00031 -0.00026 -0.00025 0.00098 0.00100 0.00142 0.00142 0.00143 0.00185 -0.00010 -0.00036 -0.00058 -0.00084 0.00012 0.00033 0.00059 0.00080 -0.00118 -0.00116 -0.00113 -0.00111 -0.00170 -0.00168 -0.00034 -0.00059 -0.00006 -0.00031 0.00031 0.00056 0.00009 0.00034 -0.00237 0.00127 -0.00212 0.00152 0.00237 -0.00126 0.00213 -0.00150 -0.00040 -0.00038 0.00033 0.00010 -0.00071 -0.00011 0.00025 0.00010 0.00008 0.00007 -0.00005 -0.00002 -0.00027 0.00014 -0.00025 0.00014 0.00044 0.00040 0.00059 -0.00002 0.00025 -0.00024 0.00021 0.00004 -0.00027 0.00021 -0.00020 0.00000 0.00025 -0.00022 -0.00003 0.00025 -0.00018 -0.00007 0.00038 -0.00030 -0.00007 0.00035 -0.00028 -0.00007 0.00005 0.00006 -0.00011 -0.00031 0.00039 -0.00007 0.00055 0.00054 -0.00246 -0.00290 -0.00276 -0.00239 -0.00283 -0.00270 0.00047 0.00002 0.00043 -0.00003 -0.00050 0.00003 -0.00044 0.00008 0.00280 0.00278 0.00313 0.00312 0.00314 0.00312 -0.00087 -0.00024 -0.00039 0.00025 0.00090 0.00026 0.00035 -0.00029 0.00038 0.00068 -0.00024 0.00005 -0.00041 -0.00070 0.00023 -0.00006 -0.00157 -0.00156 -0.00022 0.00029 -0.00022 0.00051 0.00027 0.00007 0.00005 0.00071 0.00008 0.00012 0.00009 0.00032 0.00011 0.00031 0.00064 0.00061 0.00096 -0.00027 -0.00011 0.00035 0.00058 -0.00001 -0.00006 0.00003 -0.00018 -0.00041 0.00006 -0.00015 0.00009 0.00007 -0.00012 0.00006 0.00126 -0.00076 -0.00049 0.00124 -0.00075 -0.00049 -0.00024 -0.00024 0.00050 0.00000 0.00038 -0.00038 0.00029 0.00029 -0.00147 -0.00190 -0.00135 -0.00097 -0.00140 -0.00085 0.00037 -0.00035 -0.00015 -0.00086 -0.00037 0.00036 0.00015 0.00088 0.00162 0.00162 0.00201 0.00201 0.00144 0.00144 -0.00121 -0.00082 -0.00045 -0.00007 0.00122 0.00082 0.00044 0.00004 -0.00198 0.00195 -0.00236 0.00157 0.00197 -0.00196 0.00236 -0.00156 3.40652 3.40645 2.63835 1.88093 2.39573 2.34769 2.77106 2.63188 2.63206 2.90246 2.08614 2.08584 2.60486 2.06373 2.60483 2.06376 2.79766 2.79780 1.92633 2.09882 2.09758 2.08438 1.96979 1.92334 1.92492 1.89089 1.89291 1.85820 2.10964 2.04102 2.13252 2.10974 2.04085 2.13259 2.06645 2.05070 2.16603 2.06654 2.05077 2.16588 2.17651 2.17640 1.93026 2.16909 1.89434 2.21976 -0.00227 3.13735 1.54083 -0.57561 -2.62219 -1.52584 2.64091 0.59433 -3.09863 0.04665 -0.03140 3.11389 3.09862 -0.04731 0.03133 -3.11460 3.12310 -0.02053 -1.02535 2.11421 0.98490 -2.15873 -3.12760 0.01372 0.01010 -3.13176 3.12722 -0.01357 -0.00981 3.13258 0.00668 -3.13809 -3.13465 0.00377 -0.00623 3.13854 3.13457 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000112 0.004906 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.565599e-06 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 6 6 6 7 7 7 8 8 9 9 10 11 10 11 13 18 12 13 7 8 9 13 14 15 10 16 11 17 12 12 1.8035 1.8034 1.3963 0.9952 1.2679 1.2421 1.4662 1.3927 1.3928 1.5355 1.1039 1.1037 1.3784 1.0919 1.3784 1.0919 1.4801 1.4802 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 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 13 7 7 8 6 6 6 13 13 14 6 6 10 6 6 11 1 1 8 2 2 9 4 4 10 3 3 5 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 8 9 9 13 14 15 14 15 15 10 16 16 11 17 17 8 12 12 9 12 12 10 11 11 5 7 7 110.3156 120.2693 120.1886 119.4061 112.8271 110.1998 110.2935 108.3382 108.466 106.4904 120.8701 116.9502 122.1792 120.8754 116.9389 122.185 118.3269 117.5403 124.1328 118.3329 117.5431 124.124 124.7189 124.7124 110.5673 124.2797 108.5158 127.2044 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 1 1 8 8 2 2 9 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 7 13 14 15 13 14 15 10 16 10 16 11 17 11 17 3 5 3 5 3 5 1 12 1 12 2 12 2 12 4 11 4 11 4 10 4 -0.1469 179.7407 88.3672 -32.871 -150.163 -87.3687 151.3931 34.1011 -177.5598 2.693 -1.7907 178.4622 177.5591 -2.7314 1.7865 -178.504 178.8475 -1.2692 -58.8631 121.0202 56.3483 -123.7684 -179.129 0.8336 0.6047 -179.4327 179.1067 -0.8247 -0.5873 179.4813 0.496 -179.9109 -179.4669 0.1262 -0.4694 179.9375 179.4625 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98579999999993 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0.02354 -0.06312 -0.45135 0.00022 0.92966 -0.32530 0.09011 -1.52453 -1.24172 -0.10083 0.29121 -0.02880 -0.07777 0.34325 -0.25579 0.17687 -0.34090 -0.04039 0.03588 0.15493 0.00086 -0.06299 -0.54059 0.02051 0.16099 -0.20396 -0.34348 0.05888 -0.00572 -0.00022 0.00777 -0.01043 -0.00057 -0.00011 -0.01543 0.00097 -0.02671 0.01922 -0.00045 -0.07741 0.00249 -0.00196 -0.00907 -0.00039 -0.00310 -0.00181 0.00482 -0.00323 0.00020 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74382 1.22403 0.97460 1.00950 1.09493 0.91869 1.79888 1.78730 1.80223 0.22694 0.22805 0.22737 0.88202 0.73320 0.91693 0.83669 0.60311 0.94033 0.74382 1.22403 0.97460 1.00949 1.09496 0.91867 1.79944 1.78668 1.80227 0.22689 0.22810 0.22736 0.88926 0.72542 0.91750 0.84737 0.59133 0.94107 1.13227 0.85947 0.95086 0.86459 1.03077 1.26606 1.18408 0.22031 0.50167 0.37903 1.13247 0.85920 0.97431 0.84312 1.06199 1.33823 0.99741 0.20702 0.44082 0.34629 1.13251 0.85916 0.97831 0.84541 1.27842 1.00357 1.10691 0.41399 0.35288 0.22047 1.15908 0.83120 0.82421 0.66217 0.97151 0.98678 1.15703 0.07899 0.04220 0.37129 1.17421 0.81420 0.73838 0.66248 0.77345 0.99671 0.92201 0.04927 0.25105 0.12450 1.17429 0.81408 0.75977 0.39799 0.93599 0.86552 0.83065 0.00568 0.11485 0.20154 1.17429 0.81408 0.75961 0.39790 0.94011 0.86109 0.83142 0.00605 0.11064 0.20175 1.17427 0.81395 0.73663 0.68092 0.92273 0.83347 0.87153 0.03829 -0.02719 0.25378 1.17427 0.81395 0.73662 0.68250 0.92594 0.83012 0.87140 0.04115 -0.02972 0.25371 1.17446 0.81390 0.78525 0.23148 0.87157 0.89846 0.76148 0.08987 -0.17068 0.15650 1.17456 0.81405 0.81258 0.16821 0.82076 0.73445 0.91981 0.07272 0.18054 0.10244 0.50795 0.20978 0.50789 0.20872 0.51712 0.22628 0.51706 0.22514 0.47325 0.12955 8.8854 0.1104 -2.9146 9.3519 -91.7989 -85.0342 -88.8734 -0.2836 2.6306 -0.1840 -3.2301 3.5347 -0.3046 -0.2836 2.6306 -0.1840 211.9623 1.2556 -7.9594 35.7465 -0.1999 15.3168 29.1983 0.1109 -3.6566 -0.8367 -2544.9981 -1416.1624 -251.4036 -6.7982 231.3631 4.3358 -1.5449 2.0955 -0.9499 -672.9087 -463.7265 -282.4400 -2.7744 -3.3302 0.7314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98579999999993 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.625656 0.000000 7.080577 7.048515 0.000000 3.086815 3.086811 7.728149 0.000000 5.701384 5.700878 2.333656 6.092732 0.000000 4.054524 4.054651 3.694349 4.191487 2.878387 0.000000 5.210578 5.209573 2.381007 5.656912 2.491409 1.466241 0.000000 2.740732 4.587173 4.517914 3.690584 3.467777 1.392695 2.479534 0.000000 4.587072 2.740753 4.496370 3.690514 3.467246 1.392796 2.478618 2.405056 0.000000 1.803484 4.115998 5.802076 2.436382 4.428700 2.410285 3.749280 1.378383 2.784208 0.000000 4.116039 1.803438 5.785110 2.436392 4.428258 2.410414 3.748700 2.784355 1.378357 2.433341 0.000000 2.812794 2.812869 6.484297 1.267884 4.962995 2.923685 4.389028 2.525913 2.525869 1.480122 1.480213 0.000000 5.868696 5.855676 1.396274 6.374621 1.242079 2.500931 1.535537 3.315459 3.305500 4.516481 4.509085 5.147214 0.000000 5.180883 6.070116 2.612980 6.140629 3.175285 2.118069 1.103895 2.631803 3.347205 3.989484 4.499333 4.895217 2.154780 0.000000 6.066506 5.187251 2.595163 6.141721 3.189891 2.119108 1.103720 3.344629 2.637523 4.497655 3.993677 4.896357 2.156316 1.768749 0.000000 2.892769 5.677050 4.359462 4.598347 3.598810 2.123742 2.643455 1.091911 3.375345 2.166868 3.875087 3.522208 3.344275 2.380774 3.629749 0.000000 5.676960 2.892964 4.319996 4.598392 3.598246 2.123720 2.641717 3.375267 1.091929 3.874955 2.166920 3.522260 3.326941 3.634422 2.390287 4.241231 0.000000 7.653504 7.620527 0.995187 8.314519 2.443148 4.458091 3.267909 5.210528 5.189734 6.438384 6.421346 7.104144 1.976072 3.533721 3.522992 5.028133 4.990171 0.000000 0.7197828 0.4002420 0.2763143 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= 151 151 151 151 151 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 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= 4656 NPrTT= 23291 LenC2= 4117 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1469.13171016297 -1468.45796205163 0.673748111350 -1468.99882482792 -0.540862776293 -1469.23759538100 -0.238770553085 -1469.39163555958 -0.154040178573 -1469.40215403519 -0.010518475609 -1469.41344211527 -0.011288080084 -1469.41383006350 -0.000387948226 -1469.41385590909 -0.000025845599 -1469.41386707568 -0.000011166584 -1469.41386881128 -0.000001735600 -1469.41395843924 -0.000089627966 -1469.41395879701 -0.000000357770 -1469.41395869211 0.000000104908 -1469.41395884753 -0.000000155423 -1469.41395887808 -0.000000030555 -1469.41395887815 -0.000000000067 -1469.41395887827 -0.000000000115 -1469.41395887832 -0.000000000050 -1469.41395888 19 1.465351969016e+03 -5.391111176908e+03 1.496964287122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49578569e+00 4.34187050e-02 -1.14670506e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.017523055 0.031996289 0.004922650 -0.016499243 -0.032576586 0.004640322 0.019842249 0.000083562 -0.021839805 -0.061709334 -0.001055646 0.015896297 -0.012273563 0.000350152 0.035219735 -0.019014331 0.001008769 -0.004728378 -0.007372693 -0.000738842 -0.003970018 0.043071793 0.014680884 -0.011465664 0.043599808 -0.013328839 -0.011765330 -0.007919950 -0.052281346 0.001716215 -0.009331412 0.051962665 0.002111786 0.034207107 0.000635309 -0.008046536 -0.000156391 -0.001081335 -0.002207421 0.000125139 0.002875774 -0.004782588 0.000984360 -0.002421979 -0.004874617 0.002286589 0.007227996 -0.000438416 0.002472501 -0.007163256 -0.000502984 0.005210428 -0.000173573 0.010114753 0.061709334 0.019742393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.43349363178 -1469.43356469439 -0.000071062614 -1469.43356101777 0.000003676623 -1469.43356564118 -0.000004623415 -1469.43356565328 -0.000000012099 -1469.43356577949 -0.000000126210 -1469.43356578302 -0.000000003531 -1469.43356578328 -0.000000000252 -1469.43356578331 -0.000000000031 -1469.43356578334 -0.000000000032 -1469.43356578 10 1.464481202915e+03 -5.349675650780e+03 1.476723782583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 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 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 -100.714690 -100.714628 -18.854605 -18.813757 -18.737869 -14.111809 -10.084533 -10.011303 -9.995874 -9.988646 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22400 0.97482 1.00998 1.09468 0.92534 1.79907 1.78574 1.80233 0.22727 0.22860 0.22769 0.88017 0.70778 0.91430 0.86771 0.62143 0.96026 0.74384 1.22400 0.97482 1.00998 1.09468 0.92534 1.79941 1.78532 1.80242 0.22724 0.22863 0.22768 0.88449 0.70231 0.91546 0.87358 0.61384 0.96186 1.13236 0.85940 0.95403 0.88617 1.00470 1.26567 1.17739 0.22182 0.51099 0.39413 1.13256 0.85911 0.97948 0.86179 1.02523 1.33342 1.00074 0.21917 0.44538 0.35635 1.13257 0.85910 0.98286 0.85226 1.28189 1.00369 1.08081 0.42620 0.35721 0.21202 1.15913 0.83118 0.82749 0.66817 0.97014 0.98594 1.14481 0.08238 0.03796 0.37732 1.17425 0.81421 0.73579 0.67966 0.76553 0.99367 0.91091 0.04415 0.23842 0.12754 1.17434 0.81412 0.76056 0.44128 0.91847 0.86406 0.82257 0.00856 0.11376 0.20666 1.17434 0.81412 0.76046 0.44159 0.92121 0.86054 0.82354 0.00928 0.11145 0.20725 1.17445 0.81391 0.74003 0.72089 0.90112 0.79817 0.85097 0.00793 -0.02500 0.25775 1.17445 0.81391 0.74005 0.72126 0.90352 0.79523 0.85139 0.00806 -0.02520 0.25778 1.17448 0.81396 0.78349 0.22629 0.86868 0.89037 0.76381 0.07775 -0.14321 0.16468 1.17468 0.81406 0.81292 0.20909 0.81030 0.71780 0.89936 0.07739 0.18477 0.09033 0.50466 0.21271 0.50464 0.21213 0.50993 0.21770 0.50992 0.21732 0.46851 0.13551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N C C C C C C C H H H H H 0.004982 0.005084 -0.406648 -0.213262 -0.188610 -0.084525 -0.484145 -0.124389 -0.123785 -0.240209 -0.240453 0.379709 0.209290 0.282629 0.283226 0.272367 0.272756 0.395984 0.00000 3.72714021e+00 4.09786808e-02 -1.18543537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4734 0.1042 -3.0131 9.9416 -93.8116 -86.2905 -90.2832 -0.1020 1.9218 -0.0556 -3.6832 3.8380 -0.1547 -0.1020 1.9218 -0.0556 234.4123 0.7835 -7.1017 41.0277 0.5755 14.4744 27.2312 -0.0084 -3.2718 -0.1447 -2674.6105 -1461.6869 -259.1273 -5.0396 209.5466 -1.3708 -6.1418 -21.0628 -6.3177 -715.7485 -508.5219 -291.9836 -2.0493 -8.4789 -0.8314 0 -1469.4335658 5.371E-9 1.901E-4 -2.7383761,2.8534234,-0.1150474,-0.0758172,1.4288374,-0.0413567 C01 [X(C7H5Cl2N1O3)] 3.7271402 0.0409787 -1.1854354 @ 0.000035496 -0.000335501 0.000001790 0.000029849 0.000327792 0.000008348 -0.000074657 0.000035340 -0.000039401 0.000197542 0.000000725 0.000144677 -0.000147435 -0.000029971 0.000434678 -0.000198750 -0.000028612 -0.000022636 -0.000145502 0.000056535 0.000011138 0.000088510 -0.000111220 -0.000015835 0.000082991 0.000130301 -0.000069802 0.000019763 0.000543115 0.000139066 0.000009362 -0.000529682 0.000132777 -0.000555900 -0.000012565 -0.000354579 0.000291787 0.000021846 -0.000337434 0.000028007 -0.000018927 -0.000083660 0.000015724 -0.000038578 -0.000022883 0.000069406 0.000097589 -0.000019352 0.000065014 -0.000096035 -0.000018586 0.000188794 -0.000012154 0.000111694 216.98579999999993 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000092052 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.98579999999993 0 1 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000092052-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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| 0.000557 0.000190 0.051750 0.013441 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.806677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.0370965402 156 356 156 56 56 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 0 216.98579999999993 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.625656 0.000000 7.080576 7.048516 0.000000 3.086815 3.086811 7.728150 0.000000 5.701384 5.700879 2.333656 6.092732 0.000000 4.054524 4.054651 3.694349 4.191488 2.878387 0.000000 5.210577 5.209573 2.381007 5.656912 2.491409 1.466240 0.000000 2.740731 4.587173 4.517914 3.690584 3.467777 1.392695 2.479534 0.000000 4.587071 2.740754 4.496370 3.690515 3.467247 1.392796 2.478618 2.405056 0.000000 1.803484 4.115998 5.802076 2.436382 4.428700 2.410284 3.749280 1.378382 2.784208 0.000000 4.116039 1.803438 5.785110 2.436392 4.428259 2.410414 3.748700 2.784355 1.378357 2.433341 0.000000 2.812793 2.812869 6.484297 1.267885 4.962995 2.923685 4.389028 2.525913 2.525869 1.480122 1.480213 0.000000 5.868695 5.855676 1.396274 6.374621 1.242078 2.500931 1.535537 3.315459 3.305500 4.516481 4.509085 5.147214 0.000000 5.180883 6.070116 2.612980 6.140629 3.175285 2.118069 1.103895 2.631803 3.347204 3.989484 4.499333 4.895217 2.154781 0.000000 6.066505 5.187251 2.595163 6.141721 3.189891 2.119108 1.103720 3.344629 2.637522 4.497655 3.993677 4.896357 2.156316 1.768749 0.000000 2.892769 5.677051 4.359461 4.598347 3.598809 2.123742 2.643454 1.091911 3.375344 2.166868 3.875087 3.522208 3.344275 2.380774 3.629748 0.000000 5.676959 2.892965 4.319996 4.598392 3.598246 2.123720 2.641717 3.375267 1.091928 3.874955 2.166919 3.522260 3.326941 3.634422 2.390287 4.241231 0.000000 7.653504 7.620527 0.995188 8.314519 2.443148 4.458091 3.267910 5.210529 5.189734 6.438384 6.421346 7.104144 1.976072 3.533722 3.522993 5.028133 4.990171 0.000000 C7H5Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98579999999993 AuxInfo=1/0/N:8,9,7,10,11,13,12,1,2,6,3,5,4/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:18ClClOO1O1NCC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s8;s2s9;s4s10s11;s3s5s7;s7;s7;s8;s9;s3;/rC:;;;;;;;;;;;;;;;;;; 0.7197828 0.4002420 0.2763143 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= 4656 NPrTT= 23291 LenC2= 4117 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1469.14884677260 -1468.18353471838 0.965312054214 -1468.96460683195 -0.781072113568 -1469.32103382231 -0.356426990364 -1469.37933209394 -0.058298271630 -1469.41387415696 -0.034542063012 -1469.43030140851 -0.016427251559 -1469.43314584435 -0.002844435840 -1469.43339503760 -0.000249193245 -1469.43341942466 -0.000024387064 -1469.43342080658 -0.000001381917 -1469.43356517943 -0.000144372852 -1469.43356533955 -0.000000160117 -1469.43356505100 0.000000288552 -1469.43356552100 -0.000000470005 -1469.43356557769 -0.000000056692 -1469.43356558082 -0.000000003125 -1469.43356558100 -0.000000000182 -1469.43356558100 -0.000000000001 -1469.43356558103 -0.000000000032 -1469.43356558 20 1.464481202279e+03 -5.349675650626e+03 1.476723786226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 939524096 MDV= 864441998 LenX= 864441998 LenY= 864417221 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= 12246 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928899. 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= 12246 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= 9.82D-15 1.75D-09 XBig12= 4.47D+02 1.69D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.82D-15 1.75D-09 XBig12= 2.77D+02 3.19D+00. 54 vectors produced by pass 2 Test12= 9.82D-15 1.75D-09 XBig12= 1.56D+00 2.41D-01. 54 vectors produced by pass 3 Test12= 9.82D-15 1.75D-09 XBig12= 2.91D-03 8.51D-03. 51 vectors produced by pass 4 Test12= 9.82D-15 1.75D-09 XBig12= 1.09D-06 1.85D-04. 14 vectors produced by pass 5 Test12= 9.82D-15 1.75D-09 XBig12= 2.23D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 9.82D-15 1.75D-09 XBig12= 4.76D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.978 -0.122 122.638 16.458 0.053 62.751 336.640 0.217 217.135 69.808 0.081 118.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.500S 2017-06-20T06:39:02.000+02:00 -100.71469 -100.71463 -18.85460 -18.81376 -18.73787 -14.11181 -10.08453 -10.01130 -9.99587 -9.98865 -9.98862 -9.98357 -9.98350 -9.19338 -9.19331 -7.01968 -7.01962 -7.00529 -7.00523 -7.00461 -7.00455 -1.06293 -0.98632 -0.95725 -0.93604 -0.81236 -0.80778 -0.76133 -0.72427 -0.69978 -0.62236 -0.59956 -0.58737 -0.51414 -0.51005 -0.50657 -0.46547 -0.45562 -0.44834 -0.43262 -0.41560 -0.40957 -0.39868 -0.38089 -0.37279 -0.35025 -0.34527 -0.32996 -0.32099 -0.28983 -0.27971 -0.27947 -0.27267 -0.24900 -0.20988 -0.20165 -0.09756 -0.08389 -0.07293 -0.04630 -0.00453 -0.00058 0.03330 0.05651 0.07381 0.08155 0.09822 0.10423 0.11598 0.12175 0.15905 0.18217 0.18298 0.21736 0.22309 0.25528 0.25699 0.25970 0.27339 0.27468 0.30040 0.31500 0.31690 0.31861 0.32492 0.33979 0.35287 0.38318 0.39500 0.39668 0.42738 0.42832 0.43703 0.45818 0.47484 0.49829 0.50898 0.51266 0.52504 0.56826 0.57797 0.58428 0.62708 0.63124 0.64572 0.68647 0.68836 0.69599 0.70035 0.71465 0.74744 0.78781 0.80677 0.81091 0.81542 0.83772 0.84333 0.84605 0.86659 0.90976 0.93666 0.95035 0.95809 1.00685 1.01912 1.05283 1.07736 1.13969 1.19803 1.26625 1.27681 1.42186 1.52476 1.63010 1.69987 5.86373 5.87111 5.89151 5.90138 5.90172 5.90850 8.75669 8.85898 22.24750 22.33500 22.47778 22.51913 22.56805 22.63015 22.66830 31.42198 41.40362 41.47846 41.56690 217.64871 217.77183 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 O O O N C C C C C C C H H H H H 0.004982 0.005084 -0.406648 -0.213263 -0.188609 -0.084529 -0.484145 -0.124401 -0.123764 -0.240208 -0.240460 0.379710 0.209288 0.282628 0.283227 0.272370 0.272753 0.395984 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 O O O N C C C C C C C 0.004982 0.005084 -0.010663 -0.213263 -0.188609 -0.084529 0.081710 0.147969 0.148989 -0.240208 -0.240460 0.379710 0.209288 0.00000 -3.72490242e+00 -1.91743614e-02 -1.19299484e+00 1.49977865e+02 -1.22392157e-01 1.22638367e+02 1.64575934e+01 5.27298128e-02 6.27507710e+01 -4.8426 -3.2605 -0.0023 -0.0012 0.0008 5.6254 18.2139 36.3396 55.3630 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 18.1443 36.3353 55.3627 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