Gaussian 09 GINC-KIMIK2072 CBGUSER 000145686 EM64L-G09RevD.01 21-Jul-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 158.39049999999997 0 1 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14047.inp" -scrdir="/scratch/" chk=000145686.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 000145686 1 2 3 4 5 6 7 8 9 10 35 35 35 16 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 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 1 2 3 4 4 5 5 5 6 6 7 7 5 10 6 8 9 7 1.7477 1.7368 1.7352 1.4225 0.9728 1.5041 1.0927 1.0953 1.3459 estimate D2E/DX2|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 5 4 4 4 6 6 8 1 1 5 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 3 6 6 107.6095 109.276 107.8926 108.1179 114.0597 110.2394 107.0646 112.5117 121.2142 126.255 114.8866 122.8862 122.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 8 8 9 9 1 1 5 5 4 4 4 5 5 5 5 5 5 6 6 6 6 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 1 7 1 7 1 7 2 3 2 3 62.8937 -61.6309 -177.1038 61.2253 -120.3575 -177.938 0.4792 -57.4646 120.9527 -0.821 179.7837 -179.1113 1.4934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 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= 1830 NPrTT= 8409 LenC2= 1658 LenP2D= 5416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.90D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.01256 0.01725 0.02813 0.03404 0.06694 0.07514 0.12291 0.14258 0.15956 0.17979 0.20697 0.23035 0.25272 0.26532 0.28319 0.28768 0.31328 0.33132 0.34615 0.35419 0.45578 0.53447 0.59164 RFO step: Lambda=-5.41435968D-07. 1 2 3 0.00206293 0.00000201 0.00000000 0.00000176 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.43180 3.38730 3.42796 2.77049 1.87309 2.86257 2.09121 2.08279 2.56588 1.91109 1.97226 1.95093 1.81780 1.90860 1.91034 1.90082 1.99146 2.08262 2.20909 1.97996 2.18038 2.12284 1.06507 -1.09692 3.13674 1.05492 -2.08130 -3.04320 0.10378 -0.96220 2.18477 0.00445 -3.13365 3.14040 0.00231 -0.00006 -0.00021 -0.00004 0.00010 0.00010 0.00007 0.00005 0.00010 0.00028 0.00004 0.00003 0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00009 -0.00007 0.00022 -0.00013 -0.00009 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00006 0.00005 -0.00005 -0.00009 -0.00066 -0.00004 -0.00005 -0.00015 0.00006 0.00001 -0.00006 0.00009 -0.00024 0.00003 0.00007 -0.00035 0.00056 -0.00003 -0.00034 -0.00020 -0.00011 0.00030 0.00020 0.00003 -0.00023 -0.00027 -0.00109 -0.00051 0.00060 0.00061 0.00114 0.00115 0.00104 0.00105 -0.00002 -0.00041 -0.00003 -0.00042 0.00003 -0.00081 0.00005 0.00030 0.00023 -0.00009 0.00009 0.00031 0.00035 0.00041 0.00002 -0.00009 0.00061 -0.00068 0.00019 0.00003 -0.00007 0.00029 -0.00022 0.00080 -0.00017 -0.00062 -0.00185 -0.00089 -0.00123 0.00344 0.00304 0.00282 0.00242 0.00256 0.00216 0.00088 -0.00167 0.00130 -0.00125 -0.00006 -0.00147 0.00002 0.00025 0.00008 -0.00003 0.00010 0.00025 0.00044 0.00016 0.00005 -0.00002 0.00026 -0.00012 0.00015 -0.00032 -0.00027 0.00019 0.00008 0.00100 -0.00014 -0.00086 -0.00212 -0.00198 -0.00175 0.00405 0.00365 0.00396 0.00357 0.00360 0.00321 0.00086 -0.00208 0.00127 -0.00167 3.43175 3.38583 3.42798 2.77074 1.87316 2.86254 2.09131 2.08305 2.56632 1.91126 1.97231 1.95091 1.81805 1.90849 1.91049 1.90050 1.99119 2.08281 2.20917 1.98096 2.18024 2.12198 1.06295 -1.09890 3.13499 1.05896 -2.07765 -3.03924 0.10734 -0.95860 2.18798 0.00531 -3.13573 -3.14151 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000089 0.005762 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.942986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 5 5 5 6 6 7 7 5 10 6 8 9 7 1.816 1.7925 1.814 1.4661 0.9912 1.5148 1.1066 1.1022 1.3578 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 4 6 6 8 1 1 5 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 3 6 6 109.4976 113.0025 111.7802 104.1521 109.3548 109.4542 108.9091 114.1024 119.3255 126.5714 113.4434 124.9265 121.6298 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 10 10 10 4 4 8 8 9 9 1 1 5 4 4 4 5 5 5 5 5 5 6 6 6 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 1 7 1 7 1 7 2 3 2 61.0241 -62.8487 179.722 60.4422 -119.2495 -174.3624 5.9459 -55.1301 125.1782 0.2547 -179.5447 -180.0681 -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 1 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 3.194979 0.000000 4.343969 2.926464 0.000000 3.050717 4.943393 4.149338 0.000000 2.707315 4.151911 3.171139 1.422462 0.000000 1.747708 2.714163 2.704289 2.387079 1.504059 0.000000 2.702598 1.736849 1.735217 3.482021 2.543222 1.345913 0.000000 3.698545 4.479219 2.710523 2.042626 1.092651 2.189996 2.746879 0.000000 2.896805 4.742857 3.929094 2.047475 1.095322 2.145171 3.249323 1.759551 0.000000 3.386289 4.778751 3.902681 0.972812 1.951161 2.564059 3.381173 2.288522 2.846809 0.000000 1.7188032 1.1790649 0.7313092 -9.98790 -9.97445 -9.22760 -9.22011 -9.20657 -7.05360 -7.04621 -7.03908 -7.03885 -7.03256 -7.03181 -7.03114 -7.01852 -7.01749 -0.96908 -0.88583 -0.82385 -0.79725 -0.70129 -0.63971 -0.52033 -0.48680 -0.47443 -0.44886 -0.42499 -0.39191 -0.38577 -0.32492 -0.32247 -0.31046 -0.30712 -0.29201 -0.27796 -0.24229 -0.22988 -0.06489 -0.04577 -0.03739 0.04239 0.06555 0.12496 0.12818 0.17111 0.17728 0.20368 0.26509 0.29050 0.32194 0.32822 0.33647 0.36651 0.39168 0.41300 0.48561 0.54434 0.57160 0.59501 0.62317 0.63544 0.63671 0.65479 0.68483 0.70339 0.71521 0.73420 0.75973 0.79122 0.83403 0.85790 0.95724 1.00214 1.06376 1.11280 1.14215 1.23332 1.61780 5.82705 5.82860 5.84294 5.85481 5.86524 5.86943 5.87042 5.89810 5.92846 8.61145 8.80883 8.92113 22.26092 22.54130 22.63905 41.46222 217.49321 217.71154 217.84839 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 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 -100.74721 -100.73994 -100.72641 -18.77634 -10.02640 -9.98790 -9.97445 -9.22760 -9.22011 -9.20657 -7.05360 -7.04621 -7.03908 -7.03885 -7.03256 -7.03181 -7.03114 -7.01852 -7.01749 -0.96908 -0.88583 -0.82385 -0.79725 -0.70129 -0.63971 -0.52033 -0.48680 -0.47443 -0.44886 -0.42499 -0.39191 -0.38577 -0.32492 -0.32247 -0.31046 -0.30712 -0.29201 -0.27796 -0.24229 -0.22988 -0.06489 -0.04577 -0.03739 0.04239 0.06555 0.12496 0.12818 0.17111 0.17728 0.20368 0.26509 0.29050 0.32194 0.32822 0.33647 0.36651 0.39168 0.41300 0.48561 0.54434 0.57160 0.59501 0.62317 0.63544 0.63671 0.65479 0.68483 0.70339 0.71521 0.73420 0.75973 0.79122 0.83403 0.85790 0.95724 1.00214 1.06376 1.11280 1.14215 1.23332 1.61780 5.82705 5.82860 5.84294 5.85481 5.86524 5.86943 5.87042 5.89810 5.92846 8.61145 8.80883 8.92113 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-0.17168 -0.10566 -0.01154 0.50887 -0.14175 -0.07814 -1.07794 0.32366 0.34885 0.23077 -0.11493 0.60436 0.00047 0.01258 -0.00112 -0.01008 0.00696 0.01241 -0.00494 0.00054 -0.01257 -0.01105 0.01620 0.02367 0.01453 -0.00787 0.00391 -0.02108 -0.00226 0.00334 0.00442 0.00002 0.00001 0.00001 0.00085 0.00056 0.00047 0.00101 0.00049 0.00045 0.00029 0.00004 -0.00018 -0.00027 0.00007 0.00002 0.00010 0.00014 0.00002 0.00012 0.00381 -0.00896 -0.00786 0.00118 0.02493 -0.04518 -0.06255 0.09254 -0.02064 0.09101 -0.02044 -0.00833 0.04413 -0.02085 0.02757 0.05635 -0.00014 0.08883 0.00923 -0.00426 0.00830 -0.10455 -0.01002 0.01058 1.13477 -0.50814 -0.87209 0.73863 -0.27305 -0.11183 0.02628 -0.59059 -0.24759 -0.27479 0.13041 0.08030 -0.26969 0.17483 0.14677 -0.06391 0.19574 0.03348 -0.07520 -0.06175 0.16675 0.06248 -0.03044 0.07172 -0.06848 0.00278 -0.02094 -0.29312 0.01573 -1.43299 1.29369 0.43509 0.67902 -0.50595 0.15161 0.09909 -0.37828 -0.16758 0.01027 -0.01803 0.01786 0.01119 -0.01778 -0.00516 0.00405 0.01890 -0.01024 -0.04199 -0.01182 -0.00233 -0.04223 -0.02558 0.00845 -0.04235 -0.00898 -0.00275 0.00037 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 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 H 1S 2S 9 H 1S 2S 10 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74384 1.22401 0.97463 1.01007 1.09481 0.92036 1.80258 1.78315 1.80226 0.22674 0.22847 0.22750 0.92828 0.67909 0.91574 0.90297 0.53374 0.95083 0.74385 1.22400 0.97474 1.01004 1.09835 0.90393 1.79108 1.79483 1.80189 0.22772 0.22736 0.22746 0.78156 0.82917 0.91198 0.67406 0.73565 0.93621 0.74384 1.22400 0.97477 1.00973 1.09732 0.91159 1.80201 1.78309 1.80290 0.22672 0.22839 0.22729 0.92120 0.67887 0.92573 0.90316 0.51913 0.95045 1.13231 0.85951 0.94805 0.89088 1.14754 1.33366 0.97825 0.41060 0.52131 0.18250 1.17431 0.81424 0.74586 0.59694 0.81901 0.95137 0.86318 0.10999 0.15222 0.12386 1.17441 0.81410 0.75592 0.44135 0.92654 0.78922 0.85983 -0.09478 -0.06168 0.24974 1.17435 0.81409 0.74070 0.73859 0.88877 0.77992 0.91873 0.07556 0.03764 0.27548 0.51680 0.25871 0.51385 0.23213 0.49695 0.15437 0.5862 1.5555 0.0607 1.6634 -68.6855 -60.2227 -57.8360 -1.8992 0.6709 0.7007 -6.4374 2.0253 4.4121 -1.8992 0.6709 0.7007 -31.1963 18.8049 3.2322 -18.9999 3.4577 -3.1708 -26.9514 8.4814 0.6903 -1.9124 -1062.4206 -655.1962 -94.0818 -33.1072 -1.1884 -25.0377 0.2486 -22.8506 4.8680 -270.8002 -167.4795 -132.1175 1.0658 -5.4112 -16.6022 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 3.275464 0.000000 4.473706 3.015094 0.000000 3.219796 5.123332 4.255996 0.000000 2.799895 4.244692 3.228382 1.466079 0.000000 1.816033 2.800623 2.778061 2.485899 1.514807 0.000000 2.748996 1.792481 1.813998 3.583209 2.566958 1.357805 0.000000 3.763501 4.483663 2.663700 2.139619 1.106623 2.151831 2.693250 0.000000 2.956501 4.847763 4.022120 2.038211 1.102166 2.149772 3.288752 1.797193 0.000000 3.548622 4.983931 4.057003 0.991195 2.025314 2.694731 3.523335 2.434303 2.877883 0.000000 1.5990759 1.1245183 0.6891086 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= 97 97 97 97 97 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1830 NPrTT= 8409 LenC2= 1650 LenP2D= 5359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.17D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 96 96 96 96 96 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1570.85254845996 -1570.15763107441 0.694917385548 -1570.77331606886 -0.615684994453 -1570.94479927236 -0.171483203500 -1570.95067404273 -0.005874770368 -1570.96452486280 -0.013850820073 -1570.96658463878 -0.002059775977 -1570.96688420114 -0.000299562360 -1570.96691037261 -0.000026171469 -1570.96691310353 -0.000002730924 -1570.96703747907 -0.000124375537 -1570.96703762801 -0.000000148945 -1570.96703750960 0.000000118415 -1570.96703768217 -0.000000172574 -1570.96703769224 -0.000000010069 -1570.96703769239 -0.000000000147 -1570.96703769241 -0.000000000025 -1570.96703769241 0.000000000003 -1570.96703769 18 1.566828417396e+03 -4.745583606925e+03 1.098239766504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 402653184 MDV= 389849640 LenX= 389849640 LenY= 389839199 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30626747e-01 6.11966286e-01 2.38657026e-02 1 2 3 4 5 6 7 8 9 10 17 17 17 8 6 6 6 1 1 1 -0.005052007 -0.028564311 0.000890358 0.023662655 -0.017953919 0.005465340 0.008510994 0.033258324 -0.000910192 -0.030902189 -0.008256535 0.005817634 0.008686106 0.006555921 -0.008474858 -0.001031299 0.019615915 -0.010888036 -0.013916934 -0.010938393 -0.001042147 0.012191269 0.007113634 -0.005135273 -0.004276564 -0.004248905 -0.002017608 0.002127967 0.003418271 0.016294781 0.033258324 0.013598436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1570.97713018863 -1570.97716088180 -0.000030693179 -1570.97715876104 0.000002120760 -1570.97716187030 -0.000003109254 -1570.97716189081 -0.000000020514 -1570.97716193940 -0.000000048587 -1570.97716193978 -0.000000000381 -1570.97716193986 -0.000000000079 -1570.97716193987 -0.000000000015 -1570.97716194 9 1.566280154445e+03 -4.716508416270e+03 1.084062566804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 402653184 MDV= 389849640 LenX= 389849640 LenY= 389839199 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= 5050 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 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 -100.747333 -100.743765 -100.727496 -18.783237 -10.038766 -10.000722 -9.983155 -9.226005 -9.222419 -9.206189 -7.052472 -7.049018 -7.037597 -7.037490 -7.034143 -7.033587 -7.032583 -7.018185 -7.017344 -0.951942 -0.865469 -0.807482 -0.788132 -0.707231 -0.642208 -0.516983 -0.483885 -0.464405 -0.441844 -0.418669 -0.383842 -0.375865 -0.322716 -0.317217 -0.311303 -0.305765 -0.296944 -0.279570 -0.246396 -0.238210 -0.081452 -0.076546 -0.066028 0.028854 0.042220 0.111821 0.121932 0.164692 0.166887 0.204016 0.258561 0.282475 0.311377 0.327387 0.330038 0.360377 0.389896 0.416182 0.466813 0.538757 0.570425 0.596104 0.627648 0.633247 0.640676 0.653316 0.687644 0.697402 0.719392 0.735539 0.757080 0.779399 0.822934 0.853849 0.944808 0.998692 1.034214 1.096052 1.130406 1.214835 1.585036 5.821853 5.827074 5.840903 5.845560 5.866658 5.868698 5.877699 5.894678 5.925706 8.589485 8.765725 8.868793 22.242342 22.532821 22.619243 41.445656 217.465457 217.656652 217.783380 137.016886 137.016896 137.016925 29.118948 15.958073 15.957113 15.959237 21.398466 21.398464 21.398448 20.478667 20.478363 20.498372 20.498369 20.498472 20.498726 20.478700 20.497987 20.498662 2.522301 2.341334 2.769518 3.124769 2.435094 1.936769 2.177900 1.785554 1.691559 1.883699 1.472904 2.128789 1.608276 2.322205 2.178915 2.272139 2.435142 2.338076 2.598602 2.312179 2.138578 3.017522 1.970022 2.757566 2.235257 1.941879 2.090036 1.265084 1.572070 1.236398 1.309789 1.456931 1.511046 1.963471 2.108927 2.224063 1.563012 1.797551 2.119762 3.355676 2.725281 3.212731 3.026547 2.947082 3.155570 2.832551 2.987701 3.118158 3.188496 2.858868 2.778237 2.958229 3.095646 3.259652 3.020776 3.175426 2.752051 3.505522 2.858755 4.027939 3.267255 4.746826 16.523992 16.514939 16.514737 16.566806 16.514272 16.550166 16.561574 16.580607 16.508442 34.763337 34.826081 34.913933 57.399456 57.394424 57.395636 105.853391 561.692995 561.902749 562.040065 1.566280154445D+03 PT182.400S 2017-07-21T14:17:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O C C C H H H 0.050936 0.106129 0.069812 -0.404617 -0.350977 0.145365 -0.443842 0.224490 0.254026 0.348679 0.00000 -10.00072 -9.98315 -9.22600 -9.22242 -9.20619 -7.05247 -7.04902 -7.03760 -7.03749 -7.03414 -7.03359 -7.03258 -7.01818 -7.01734 -0.95194 -0.86547 -0.80748 -0.78813 -0.70723 -0.64221 -0.51698 -0.48388 -0.46440 -0.44184 -0.41867 -0.38384 -0.37586 -0.32272 -0.31722 -0.31130 -0.30577 -0.29694 -0.27957 -0.24640 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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 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 H 1S 2S 9 H 1S 2S 10 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74385 1.22399 0.97484 1.01034 1.09578 0.92420 1.80260 1.78193 1.80242 0.22698 0.22893 0.22767 0.92552 0.65866 0.91557 0.92221 0.55488 0.96266 0.74387 1.22397 0.97501 1.01011 1.10162 0.90674 1.78977 1.79487 1.80207 0.22804 0.22757 0.22755 0.76186 0.82697 0.91280 0.67818 0.75942 0.94437 0.74386 1.22397 0.97503 1.01002 1.09861 0.91814 1.80179 1.78196 1.80301 0.22702 0.22891 0.22750 0.91495 0.65874 0.92444 0.91885 0.54776 0.96388 1.13240 0.85945 0.95233 0.90376 1.11480 1.33703 0.97405 0.41142 0.53006 0.19924 1.17438 0.81425 0.74476 0.61672 0.81486 0.93921 0.84703 0.10766 0.14734 0.12687 1.17453 0.81409 0.75734 0.47351 0.91518 0.76109 0.84602 -0.10771 -0.04811 0.24656 1.17454 0.81408 0.73964 0.76095 0.86594 0.73735 0.89762 0.05693 0.05109 0.27420 0.50909 0.27248 0.50969 0.23724 0.48740 0.16538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O C C C H H H 0.016969 0.085209 0.031544 -0.414539 -0.333079 0.167514 -0.372335 0.218432 0.253068 0.347217 0.00000 1.99464488e-01 5.61979249e-01 6.09628024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5070 1.4284 0.1550 1.5236 -68.6765 -60.7037 -57.8943 -1.7937 0.3202 0.6094 -6.2517 1.7211 4.5305 -1.7937 0.3202 0.6094 -34.1350 19.1790 5.2054 -19.4427 2.0818 -1.3568 -29.4752 8.8979 1.1096 -2.1511 -1113.9304 -699.0911 -94.4201 -31.6744 -2.1270 -21.9110 -3.8238 -23.3870 1.4239 -288.3110 -173.4593 -140.2362 0.4278 -4.9775 -16.9445 0 -1570.9771619 6.588E-9 1.351E-4 -4.6479501,1.2796293,3.3683208,-1.3335898,0.2380804,0.4530752 C01 [X(C3H3Cl3O1)] 0.1994645 0.5619792 0.0609628 @ -0.000006311 0.000059628 -0.000039967 -0.000215966 0.000057821 -0.000066816 -0.000097842 -0.000008171 -0.000048424 -0.000092583 -0.000002703 -0.000022154 -0.000006955 -0.000004262 0.000036711 -0.000147740 -0.000233275 -0.000040296 0.000547310 0.000131193 0.000206588 0.000049634 0.000029588 -0.000041496 -0.000052626 -0.000026039 -0.000089115 0.000023079 -0.000003781 0.000104969 158.39049999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000145686 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H3Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.39049999999997 0 1 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8404.inp" -scrdir="/scratch/" chk=000145686-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 000145686 1 2 3 4 5 6 7 8 9 10 35 35 35 16 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 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| 0.000526 0.000135 0.005614 0.001691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.550194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.1885452511 100 216 100 40 40 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; 0.000000 3.275465 0.000000 4.473706 3.015094 0.000000 3.219795 5.123332 4.255996 0.000000 2.799894 4.244692 3.228382 1.466078 0.000000 1.816032 2.800623 2.778061 2.485899 1.514807 0.000000 2.748996 1.792481 1.813998 3.583208 2.566958 1.357805 0.000000 3.763501 4.483663 2.663700 2.139619 1.106624 2.151832 2.693250 0.000000 2.956501 4.847762 4.022119 2.038211 1.102165 2.149771 3.288752 1.797192 0.000000 3.548622 4.983931 4.057002 0.991195 2.025314 2.694731 3.523334 2.434303 2.877883 0.000000 C3H3Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(5,6)/CRV:2.3,3.3/rA:10ClClClOCC3C3HHH/rB:;;;s4;s1s5;s2s3s6;s5;s5;s4;/rC:;;;;;;;;;; 1.5990761 1.1245183 0.6891086 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= 1830 NPrTT= 8409 LenC2= 1650 LenP2D= 5359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.17D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 96 96 96 96 96 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1570.86732641011 -1570.14999462502 0.717331785088 -1570.81029050050 -0.660295875481 -1570.94645571122 -0.136165210720 -1570.96133612336 -0.014880412140 -1570.97420835622 -0.012872232853 -1570.97652548853 -0.002317132315 -1570.97695071868 -0.000425230153 -1570.97698604646 -0.000035327775 -1570.97699060737 -0.000004560907 -1570.97717543187 -0.000184824500 -1570.97717547996 -0.000000048095 -1570.97717541828 0.000000061678 -1570.97717556663 -0.000000148346 -1570.97717558919 -0.000000022563 -1570.97717558935 -0.000000000161 -1570.97717558936 -0.000000000009 -1570.97717558937 -0.000000000009 -1570.97717559 18 1.566280264301e+03 -4.716508769559e+03 1.084062784418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727287. IVT= 50130 IEndB= 50130 NGot= 2818572288 MDV= 2805768384 LenX= 2805768384 LenY= 2805757943 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= 5050 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13678828. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.27D-15 3.03D-09 XBig12= 1.70D+02 1.04D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.27D-15 3.03D-09 XBig12= 4.74D+01 1.55D+00. 30 vectors produced by pass 2 Test12= 7.27D-15 3.03D-09 XBig12= 3.66D-01 1.62D-01. 30 vectors produced by pass 3 Test12= 7.27D-15 3.03D-09 XBig12= 8.99D-04 3.99D-03. 27 vectors produced by pass 4 Test12= 7.27D-15 3.03D-09 XBig12= 4.18D-07 1.03D-04. 6 vectors produced by pass 5 Test12= 7.27D-15 3.03D-09 XBig12= 5.70D-11 9.42D-07. 2 vectors produced by pass 6 Test12= 7.27D-15 3.03D-09 XBig12= 1.11D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 155 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.695 3.789 77.221 2.697 -1.942 33.705 157.977 15.360 141.966 6.720 -4.717 49.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT110.700S 2017-07-21T14:17:47.000+02:00 -100.74734 -100.74376 -100.72748 -18.78324 -10.03876 -10.00072 -9.98315 -9.22601 -9.22241 -9.20618 -7.05247 -7.04901 -7.03760 -7.03749 -7.03414 -7.03358 -7.03257 -7.01818 -7.01733 -0.95194 -0.86547 -0.80748 -0.78813 -0.70723 -0.64221 -0.51698 -0.48388 -0.46440 -0.44184 -0.41867 -0.38384 -0.37586 -0.32272 -0.31721 -0.31131 -0.30576 -0.29695 -0.27957 -0.24639 -0.23820 -0.08145 -0.07654 -0.06602 0.02885 0.04222 0.11182 0.12193 0.16469 0.16688 0.20401 0.25856 0.28247 0.31138 0.32739 0.33002 0.36038 0.38991 0.41615 0.46681 0.53875 0.57040 0.59614 0.62764 0.63326 0.64068 0.65333 0.68761 0.69743 0.71941 0.73556 0.75709 0.77941 0.82297 0.85388 0.94480 0.99871 1.03424 1.09606 1.13041 1.21483 1.58504 5.82188 5.82709 5.84091 5.84558 5.86669 5.86869 5.87772 5.89469 5.92575 8.58951 8.76575 8.86882 22.24235 22.53282 22.61925 41.44566 217.46546 217.65666 217.78339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O C C C H H H 0.016988 0.085215 0.031566 -0.414529 -0.333110 0.167474 -0.372351 0.218445 0.253082 0.347219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl O C C C 0.016988 0.085215 0.031566 -0.067310 0.138417 0.167474 -0.372351 0.00000 3.27297514e-01 4.99463553e-01 5.07585510e-02 8.26947568e+01 3.78931687e+00 7.72207200e+01 2.69681922e+00 -1.94156147e+00 3.37053040e+01 -6.9296 0.0023 0.0024 0.0036 2.4117 8.5371 55.4658 83.7636 176.1942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4530 83.7590 176.1937 192.8251 249.1856 285.0105 328.0652 361.7827 378.5725 469.6909 606.0115 689.4802 828.0359 927.5605 994.7440 1082.6995 1178.5777 1312.5702 1372.1385 1448.9188 1620.6515 3009.4059 3089.9270 3559.2255 4.5071 8.7365 16.5582 7.8167 5.3994 2.2919 6.8111 2.2861 5.9222 6.8293 7.9364 6.7498 10.6375 2.6479 2.7595 5.0331 1.1469 1.2049 1.1758 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0.083282 0.191763 9 0.119178e+01 0.076195 0.175445 10 0.111566e+01 0.047530 0.109443 11 0.105674e+01 0.023969 0.055192 0.100000e+01 0.000000 0.000000 0.794931e+08 7.900330 18.191181 0.779663e+06 5.891907 13.566618 000145686 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8319 1.2695 0.1290 1.5233 -69.5146 -59.8825 -57.9281 0.0147 0.6599 0.5390 -7.0728 2.5592 4.5136 0.0147 0.6599 0.5390 27.5866 0.4640 7.9171 3.3678 -10.1082 -2.5803 -9.4171 5.7053 2.8741 -1.1508 -1111.5528 -686.2361 -93.2520 32.2563 12.5511 10.5135 2.4269 -14.0161 10.2102 -287.1358 -169.8515 -130.4540 -1.6491 -3.0022 -13.4357 (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)|(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)|(A)|(A)|(A)|(A) 0 1-A -1570.9771756 6.225E-9 1.353E-4 0.0553606 0.0636972 C01 [X(C3H3Cl3O1)] 0.1994823 0.5618275 0.0609971 -0.1389681 -0.1078325 -0.0186414 -0.2048626 -0.611067 -0.0025571 -0.0351428 0.0130097 -0.0215031 -0.5381385 0.2595844 -0.0825607 0.354828 -0.3401743 0.063554 -0.1285737 0.0657553 0.0411858 -0.1939896 -0.115598 -0.0237466 -0.1581662 -0.7302423 0.0217637 -0.02879 0.0140484 0.0163354 -0.6420917 0.1735808 0.2308757 0.2291359 -0.4807559 0.0917124 0.3654895 0.0398937 -0.4426033 0.5766762 -0.1037021 -0.2020908 -0.290528 0.1567791 -0.0255248 -0.2632326 0.0179442 0.4967042 -0.1688713 0.1918203 0.0828573 0.425269 0.5942278 0.0388272 -0.0105214 0.0185345 -0.1359758 0.869339 -0.1391472 0.146431 -0.2095397 1.0826767 -0.1158999 0.1976203 -0.094708 -0.1171111 0.0239166 -0.0587408 0.0804037 -0.0336536 -0.1061877 0.0538902 0.0453103 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