Gaussian 09 GINC-KIMIK2022 CBGUSER 000122958 EM64L-G09RevD.01 26-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 215.38570959999998 0 1 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3086.inp" -scrdir="/scratch/" chk=000122958.chk nprocshared=4 mem=7GB #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 000122958 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 19 19 19 16 12 12 12 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 8 10 10 9 9 10 8 8 9 8 10 9 11 12 1.7807 1.7807 1.7735 1.3575 1.3575 1.362 1.4232 1.4194 1.5196 1.0938 1.0937 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 8 4 4 4 5 5 7 1 1 1 2 2 6 3 3 3 7 7 11 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 7 9 7 9 9 2 6 8 6 8 8 7 11 12 11 12 12 112.6626 107.1067 109.0339 109.7573 109.0388 109.7644 112.0107 109.8417 108.2896 111.1415 108.2944 111.1419 108.0269 108.7176 107.9545 108.0971 110.8715 110.7362 110.3634 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 10 10 10 8 8 8 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 4 5 9 3 11 12 1 2 6 1 2 6 1 2 6 58.3232 -58.3064 -179.9977 -178.5783 -60.0545 62.8037 -177.4006 59.9349 -58.7359 -59.9375 177.398 58.7272 61.3365 -61.328 -179.9988 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 55 100 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 12 12 12 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= 2926 NPrTT= 14074 LenC2= 2570 LenP2D= 8303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00508 0.00951 0.07053 0.08240 0.08340 0.09220 0.09390 0.10871 0.15046 0.15828 0.19876 0.19943 0.22095 0.22707 0.23356 0.25037 0.25502 0.25900 0.26911 0.27380 0.29884 0.30715 0.34363 0.34522 0.35640 0.44883 0.48663 0.51918 0.55820 RFO step: Lambda=-6.05518856D-08. 1 2 3 0.00264900 0.00000402 0.00000000 0.00000337 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.48814 3.48131 3.53261 2.69396 2.71781 2.66719 2.62705 2.75468 2.95148 2.07658 2.06940 2.06067 1.82193 1.97013 1.90834 1.94237 1.90373 1.91462 1.93705 1.89213 1.92621 1.89514 1.92693 1.88500 1.95803 1.87212 1.86376 1.94958 1.83426 1.98609 1.06953 -0.97243 -3.08084 -1.56213 0.54070 2.70241 -3.05028 1.08496 -0.98469 -1.06792 3.06731 0.99767 1.06369 -1.08426 3.12928 0.00004 0.00001 0.00001 -0.00004 -0.00008 0.00003 -0.00007 0.00008 -0.00004 0.00000 -0.00001 0.00008 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00014 0.00022 -0.00013 0.00024 0.00002 -0.00013 0.00001 -0.00006 -0.00002 0.00000 0.00037 0.00007 0.00006 -0.00009 0.00009 -0.00001 -0.00012 0.00000 0.00008 0.00013 -0.00014 -0.00004 -0.00003 0.00023 -0.00003 -0.00011 -0.00017 0.00004 0.00004 0.00320 0.00301 0.00304 0.00107 0.00108 0.00106 -0.00014 -0.00020 0.00001 -0.00011 -0.00017 0.00004 -0.00008 -0.00014 0.00007 0.00012 0.00002 -0.00010 -0.00003 -0.00021 0.00003 -0.00006 0.00010 -0.00001 0.00000 -0.00003 0.00007 -0.00002 -0.00002 -0.00005 0.00008 -0.00006 0.00007 -0.00005 -0.00008 -0.00011 0.00010 0.00008 0.00007 -0.00015 -0.00008 0.00012 0.00003 -0.00005 0.00012 0.00080 0.00079 0.00078 -0.00031 -0.00050 -0.00036 0.00023 0.00031 0.00010 0.00014 0.00023 0.00002 0.00024 0.00033 0.00012 0.00003 0.00016 0.00012 -0.00016 0.00003 0.00005 -0.00019 0.00011 -0.00007 -0.00002 -0.00003 0.00044 0.00005 0.00004 -0.00013 0.00017 -0.00007 -0.00005 -0.00005 -0.00001 0.00002 -0.00004 0.00005 0.00003 0.00009 -0.00010 0.00002 -0.00014 0.00000 0.00016 0.00400 0.00380 0.00382 0.00076 0.00059 0.00070 0.00009 0.00011 0.00011 0.00004 0.00006 0.00006 0.00016 0.00019 0.00019 3.48817 3.48148 3.53273 2.69380 2.71784 2.66724 2.62687 2.75479 2.95140 2.07655 2.06937 2.06111 1.82198 1.97016 1.90821 1.94254 1.90366 1.91457 1.93699 1.89212 1.92623 1.89510 1.92698 1.88503 1.95811 1.87201 1.86378 1.94945 1.83425 1.98625 1.07353 -0.96863 -3.07702 -1.56137 0.54129 2.70311 -3.05019 1.08506 -0.98458 -1.06789 3.06737 0.99773 1.06386 -1.08407 3.12947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000027 0.009335 0.002650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 8 10 10 9 9 10 8 8 9 8 10 9 11 12 1.8458 1.8422 1.8694 1.4256 1.4382 1.4114 1.3902 1.4577 1.5619 1.0989 1.0951 -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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 8 4 4 4 5 5 7 1 1 1 2 2 6 3 3 3 7 7 11 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 7 9 7 9 9 2 6 8 6 8 8 7 11 12 11 12 12 118.0676 104.3891 112.8801 109.3399 111.2897 109.0757 109.6997 110.9847 108.4111 110.3636 108.5835 110.4051 108.0027 112.1867 107.2645 106.7858 111.703 105.0953 113.7946 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 10 10 10 8 8 8 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 4 5 9 3 11 12 1 2 6 1 2 6 1 2 61.2797 -55.7163 -176.519 -89.5032 30.9799 154.8365 -174.7681 62.1634 -56.4185 -61.1875 175.744 57.1621 60.945 -62.1235 -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 0 215.38570959999998 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; 0.000000 2.914464 0.000000 5.380910 5.358209 0.000000 3.936820 3.022111 4.342193 0.000000 3.022231 3.936859 4.363098 2.183998 0.000000 2.558939 2.559024 6.195251 2.711536 2.711562 0.000000 3.108311 3.108237 2.603062 2.264660 2.264695 3.599978 0.000000 2.726179 2.726197 3.923423 1.357536 1.357494 2.333564 1.423226 0.000000 1.780670 1.780682 5.030813 2.355196 2.355264 1.362036 2.440500 1.519645 0.000000 4.398192 4.398179 1.773546 2.723797 2.723711 4.699303 1.419424 2.365817 3.720392 0.000000 5.082389 4.546329 2.353237 2.416863 3.115843 4.868139 2.077814 2.643295 4.053793 1.093759 0.000000 4.540871 5.091429 2.355136 3.150272 2.439174 4.888775 2.076107 2.662580 4.065276 1.093685 1.795820 0.000000 1.2561636 0.4850538 0.4797288 -24.33863 -18.84441 -10.17241 -10.13300 -10.02904 -9.22912 -9.22907 -9.20288 -7.05579 -7.05576 -7.04029 -7.04028 -7.04025 -7.04024 -7.02908 -7.01467 -7.01384 -1.24506 -1.19670 -1.16842 -1.03852 -0.88376 -0.82210 -0.80646 -0.73303 -0.64712 -0.61083 -0.56596 -0.56297 -0.56234 -0.50371 -0.49605 -0.47825 -0.43927 -0.43749 -0.41422 -0.40803 -0.39740 -0.38026 -0.37701 -0.35107 -0.33151 -0.31812 -0.31672 -0.30003 -0.29565 -0.29331 -0.27383 -0.07194 -0.05254 -0.03011 0.00480 0.05374 0.07367 0.08563 0.10006 0.13944 0.14630 0.16275 0.21880 0.22858 0.24935 0.27929 0.29850 0.32111 0.36223 0.36397 0.37805 0.41448 0.54443 0.56872 0.58471 0.59819 0.61744 0.63021 0.65373 0.66702 0.69895 0.71091 0.72714 0.75658 0.77847 0.82830 0.85574 0.86110 0.88374 0.88864 0.91473 0.93514 0.99052 1.02093 1.03223 1.05791 1.07348 1.13767 1.18504 1.19585 1.65389 1.83159 1.87228 2.07437 5.83223 5.84986 5.85545 5.85672 5.86351 5.86500 5.86859 5.87735 5.88638 8.57500 8.68471 8.72724 22.22835 22.41622 22.45523 41.48264 52.91062 52.92123 52.99900 217.45472 217.57347 217.62382 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 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 -100.74875 -100.74872 -100.72269 -24.33928 -24.33864 -24.33863 -18.84441 -10.17241 -10.13300 -10.02904 -9.22912 -9.22907 -9.20288 -7.05579 -7.05576 -7.04029 -7.04028 -7.04025 -7.04024 -7.02908 -7.01467 -7.01384 -1.24506 -1.19670 -1.16842 -1.03852 -0.88376 -0.82210 -0.80646 -0.73303 -0.64712 -0.61083 -0.56596 -0.56297 -0.56234 -0.50371 -0.49605 -0.47825 -0.43927 -0.43749 -0.41422 -0.40803 -0.39740 -0.38026 -0.37701 -0.35107 -0.33151 -0.31812 -0.31672 -0.30003 -0.29565 -0.29331 -0.27383 -0.07194 -0.05254 -0.03011 0.00480 0.05374 0.07367 0.08563 0.10006 0.13944 0.14630 0.16275 0.21880 0.22858 0.24935 0.27929 0.29850 0.32111 0.36223 0.36397 0.37805 0.41448 0.54443 0.56872 0.58471 0.59819 0.61744 0.63021 0.65373 0.66702 0.69895 0.71091 0.72714 0.75658 0.77847 0.82830 0.85574 0.86110 0.88374 0.88864 0.91473 0.93514 0.99052 1.02093 1.03223 1.05791 1.07348 1.13767 1.18504 1.19585 1.65389 1.83159 1.87228 2.07437 5.83223 5.84986 5.85545 5.85672 5.86351 5.86500 5.86859 5.87735 5.88638 8.57500 8.68471 8.72724 22.22835 22.41622 22.45523 41.48264 52.91062 52.92123 52.99900 217.45472 217.57347 217.62382 0.39717 0.00263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10756 -0.04563 -0.00002 0.00146 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00155 -0.00025 0.00073 0.01831 0.00445 -0.02461 -0.01126 0.00594 -0.00685 -0.00262 0.00479 -0.00596 0.00913 0.00818 0.00298 0.00013 -0.00025 -0.00009 -0.00086 0.00102 -0.00195 0.00119 0.00027 0.00004 -0.00015 0.00033 0.00007 0.00070 0.00004 0.00017 -0.00665 0.00694 0.00184 0.00122 -0.00215 -0.00073 -0.00239 -0.00028 -0.00239 -0.00126 0.00068 0.00054 0.00207 -0.00782 0.00161 0.00700 -0.00067 0.00271 0.00017 0.00363 0.01001 -0.00832 0.01270 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-0.33829 0.56741 -1.27340 -0.38796 1.27978 0.27817 0.27850 -0.41478 0.19705 0.04664 0.14371 0.59191 -0.02829 0.00542 -0.09995 0.44200 -0.15184 0.08450 0.20274 0.02744 -0.16613 0.00960 -0.52419 0.61067 -0.18871 0.26297 -1.26279 -0.42169 0.57509 0.28344 -0.26341 1.23679 0.22521 -0.37798 -0.90977 0.43645 -1.32125 -0.68346 1.45477 0.12290 0.02831 0.19321 0.00602 0.01529 -0.01382 0.00768 0.02599 -0.00440 -0.01916 0.00788 -0.11339 -0.03745 -0.09920 -0.09937 -0.01936 -0.03622 0.00641 0.00618 -0.02565 -0.20403 0.03350 -0.00468 0.00674 -0.00401 -0.00399 -0.00581 0.00118 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S 0.74387 1.22396 0.97481 1.01073 1.10084 0.89224 1.80314 1.79662 1.78769 0.22669 0.22722 0.22830 0.93499 0.85207 0.73463 0.93491 0.78509 0.57312 0.74387 1.22396 0.97481 1.01072 1.10087 0.89218 1.80319 1.79575 1.78851 0.22668 0.22731 0.22822 0.93574 0.84067 0.74527 0.93567 0.76708 0.59011 0.74384 1.22402 0.97415 1.01135 1.09309 0.90915 1.79047 1.79353 1.80406 0.22799 0.22791 0.22720 0.77044 0.80820 0.94048 0.70122 0.74813 0.97023 1.13097 0.86126 1.02932 0.90221 1.41466 1.31261 1.21042 0.47895 0.41941 0.36391 1.13097 0.86126 1.02930 0.90241 1.41514 1.30042 1.22214 0.47913 0.41162 0.37135 1.13101 0.86124 1.03081 0.90547 1.23219 1.27393 1.41610 0.36922 0.38023 0.46023 1.13234 0.85931 0.94912 0.87536 0.94000 1.14546 1.36067 0.09361 0.37879 0.47415 1.17464 0.81398 0.82132 0.14774 0.90344 0.77017 0.71575 -0.02652 0.06682 0.08592 1.17454 0.81379 0.73769 0.86787 0.82840 0.80254 0.84843 0.14925 0.13821 0.13950 1.17432 0.81416 0.74637 0.75601 0.71299 0.85475 1.04725 0.03700 0.09441 0.22030 0.51301 0.19976 0.51305 0.19942 -0.8316 1.0156 -0.0170 1.3128 -78.5464 -77.7314 -76.0003 -5.7716 -0.0196 -0.0569 -1.1204 -0.3054 1.4258 -5.7716 -0.0196 -0.0569 22.1963 69.4028 0.6803 5.6735 31.8324 0.2192 7.5524 19.5205 0.5536 0.0594 -1946.9800 -502.4417 -442.3358 10.6212 1.4879 26.8123 0.1652 1.2881 0.7828 -387.9533 -385.4923 -151.3351 0.0621 0.7463 -2.0819 0 0 0 0 0 0 0 0 0 0 0 0 215.38570959999998 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; 0.000000 3.039159 0.000000 5.866733 4.971482 0.000000 4.074618 3.127946 3.268747 0.000000 3.118687 4.081775 4.232441 2.262682 0.000000 2.654217 2.653899 5.770238 2.777691 2.786053 0.000000 3.106678 3.118449 2.770842 2.346477 2.335143 3.621152 0.000000 2.802305 2.799925 3.521900 1.425584 1.438204 2.407091 1.390177 0.000000 1.845842 1.842232 4.826916 2.438529 2.444598 1.411415 2.415740 1.561855 0.000000 4.408736 4.472023 1.869377 2.945253 2.873887 4.844372 1.457711 2.442228 3.790211 0.000000 4.692287 5.098976 2.433395 3.007444 2.470157 4.907113 2.125362 2.596304 4.086287 1.098877 0.000000 4.659299 4.999121 2.424080 3.974565 3.651989 5.599283 2.038520 3.273524 4.414104 1.095081 1.837864 0.000000 1.2532046 0.5046661 0.4698591 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= 126 126 126 126 126 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2926 NPrTT= 14074 LenC2= 2559 LenP2D= 8225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.67D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1869.50237559141 -1869.48529426727 0.017081324146 -1869.64456639621 -0.159272128949 -1869.65122693525 -0.006660539032 -1869.65428206415 -0.003055128906 -1869.65454949459 -0.000267430441 -1869.65455303085 -0.000003536254 -1869.65455524791 -0.000002217061 -1869.65471574503 -0.000160497124 -1869.65471610599 -0.000000360961 -1869.65471606960 0.000000036396 -1869.65471612426 -0.000000054663 -1869.65471612556 -0.000000001306 -1869.65471612561 -0.000000000049 -1869.65471612562 -0.000000000010 -1869.65471613 15 1.864785497240e+03 -6.245220943721e+03 1.607263973950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27187524e-01 3.99577859e-01 -6.70022670e-03 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 9 9 9 8 6 6 6 1 1 0.000644005 -0.015484582 -0.027908559 0.000310792 -0.016654883 0.027241867 -0.020148917 -0.020521974 0.000048308 0.002444445 0.034440812 0.043182643 0.002849740 0.036229017 -0.041742034 0.031063881 0.032139126 0.000827626 0.035353529 -0.019019321 -0.000101856 -0.027857560 -0.047674496 -0.001007328 -0.011807915 -0.018351729 -0.000413863 -0.011540089 0.029251029 -0.000050718 -0.000502035 0.002879554 0.004477562 -0.000809876 0.002767446 -0.004553647 0.047674496 0.021838222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1869.67860016184 -1869.67865548282 -0.000055320983 -1869.67865503490 0.000000447921 -1869.67865624865 -0.000001213750 -1869.67873011333 -0.000073864673 -1869.67873036284 -0.000000249511 -1869.67873033317 0.000000029663 -1869.67873042100 -0.000000087831 -1869.67873042873 -0.000000007725 -1869.67873042911 -0.000000000379 -1869.67873042913 -0.000000000020 -1869.67873042911 0.000000000021 -1869.67873043 12 1.863860488455e+03 -6.214461080495e+03 1.592744811288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.750912 -100.750410 -100.719122 -24.334202 -24.325241 -24.323745 -18.868640 -10.172481 -10.139283 -10.047274 -9.229640 -9.229114 -9.197854 -7.056621 -7.056160 -7.041018 -7.041011 -7.040472 -7.040430 -7.024098 -7.010052 -7.009206 -1.195287 -1.166645 -1.129350 -1.048452 -0.862014 -0.802674 -0.795739 -0.729189 -0.658201 -0.596555 -0.552493 -0.545992 -0.539163 -0.491557 -0.477610 -0.467321 -0.435984 -0.418701 -0.403894 -0.388162 -0.379897 -0.370674 -0.369181 -0.361347 -0.327363 -0.326969 -0.315985 -0.305190 -0.297717 -0.288931 -0.280002 -0.101149 -0.080077 -0.057332 -0.032662 0.011739 0.036488 0.051720 0.083160 0.111469 0.126931 0.168520 0.208235 0.232925 0.243457 0.274812 0.299316 0.306819 0.343708 0.371399 0.379720 0.420819 0.542523 0.559733 0.569681 0.603808 0.614067 0.626847 0.657493 0.662682 0.701406 0.710001 0.734457 0.765780 0.780279 0.800473 0.837449 0.867170 0.879356 0.888599 0.912650 0.931317 0.934708 1.010552 1.027093 1.066196 1.108404 1.118198 1.155197 1.190369 1.639054 1.802957 1.842204 2.044911 5.825676 5.845147 5.853326 5.855439 5.861188 5.867899 5.872336 5.880031 5.886590 8.557867 8.594014 8.695163 22.219980 22.397611 22.425956 41.457523 52.901970 52.906968 52.990147 217.431517 217.466465 217.580900 137.016884 137.016878 137.017065 37.167120 37.166988 37.166662 29.114993 15.964817 15.961752 15.959485 21.398205 21.398239 21.398125 20.477790 20.477737 20.498383 20.498504 20.498526 20.498532 20.478843 20.497381 20.498379 3.249965 3.639460 3.879582 2.787877 2.556159 2.575010 3.122376 2.641011 2.372074 2.794733 2.203014 2.101360 2.589857 2.498271 2.437558 1.493200 2.175588 2.862746 2.982217 3.125478 3.154929 3.204961 2.978527 2.656957 2.500038 2.595908 2.514688 2.606035 2.632946 2.453070 2.373361 3.142731 2.981030 2.806718 3.183550 3.278430 2.935596 3.279645 1.974507 2.238821 2.432267 2.456931 1.277663 1.310430 1.774007 2.326108 1.939005 2.151979 2.005680 1.756121 1.883589 2.677532 3.098152 3.247069 3.248943 3.031611 3.066968 3.275555 3.166648 3.081806 3.260171 3.169926 3.212093 2.947952 3.164626 3.043699 3.208996 3.321796 3.322673 3.203817 3.536479 3.601619 3.364158 3.404416 3.226842 3.171485 3.182249 3.123864 3.322807 3.491093 5.362136 6.401655 6.351272 6.463261 16.520271 16.513028 16.531047 16.534284 16.528524 16.528017 16.545320 16.540496 16.547482 34.755714 34.753334 34.805956 57.400243 57.379715 57.391723 105.847832 135.438600 135.440008 135.433514 561.661555 561.677841 561.831301 1.863860488455D+03 PT1013S 2017-08-26T18:27:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl F F F O C C C H H 0.169084 0.169390 0.034527 -0.123713 -0.123723 -0.060441 -0.208821 0.526730 -0.500221 -0.457568 0.287230 0.287527 0.00000 -24.32374 -18.86864 -10.17248 -10.13928 -10.04727 -9.22964 -9.22911 -9.19785 -7.05662 -7.05616 -7.04102 -7.04101 -7.04047 -7.04043 -7.02410 -7.01005 -7.00921 -1.19529 -1.16664 -1.12935 -1.04845 -0.86201 -0.80267 -0.79574 -0.72919 -0.65820 -0.59655 -0.55249 -0.54599 -0.53916 -0.49156 -0.47761 -0.46732 -0.43598 -0.41870 -0.40389 -0.38816 -0.37990 -0.37067 -0.36918 -0.36135 -0.32736 -0.32697 -0.31599 -0.30519 -0.29772 -0.28893 -0.28000 -0.10115 -0.08008 -0.05733 -0.03266 0.01174 0.03649 0.05172 0.08316 0.11147 0.12693 0.16852 0.20823 0.23292 0.24346 0.27481 0.29932 0.30682 0.34371 0.37140 0.37972 0.42082 0.54252 0.55973 0.56968 0.60381 0.61407 0.62685 0.65749 0.66268 0.70141 0.71000 0.73446 0.76578 0.78028 0.80047 0.83745 0.86717 0.87936 0.88860 0.91265 0.93132 0.93471 1.01055 1.02709 1.06620 1.10840 1.11820 1.15520 1.19037 1.63905 1.80296 1.84220 2.04491 5.82568 5.84515 5.85333 5.85544 5.86119 5.86790 5.87234 5.88003 5.88659 8.55787 8.59401 8.69516 22.21998 22.39761 22.42596 41.45752 52.90197 52.90697 52.99015 217.43152 217.46646 217.58090 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 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 -100.75091 -100.75041 -100.71912 -24.33420 -24.32524 -24.32374 -18.86864 -10.17248 -10.13928 -10.04727 -9.22964 -9.22911 -9.19785 -7.05662 -7.05616 -7.04102 -7.04101 -7.04047 -7.04043 -7.02410 -7.01005 -7.00921 -1.19529 -1.16664 -1.12935 -1.04845 -0.86201 -0.80267 -0.79574 -0.72919 -0.65820 -0.59655 -0.55249 -0.54599 -0.53916 -0.49156 -0.47761 -0.46732 -0.43598 -0.41870 -0.40389 -0.38816 -0.37990 -0.37067 -0.36918 -0.36135 -0.32736 -0.32697 -0.31599 -0.30519 -0.29772 -0.28893 -0.28000 -0.10115 -0.08008 -0.05733 -0.03266 0.01174 0.03649 0.05172 0.08316 0.11147 0.12693 0.16852 0.20823 0.23292 0.24346 0.27481 0.29932 0.30682 0.34371 0.37140 0.37972 0.42082 0.54252 0.55973 0.56968 0.60381 0.61407 0.62685 0.65749 0.66268 0.70141 0.71000 0.73446 0.76578 0.78028 0.80047 0.83745 0.86717 0.87936 0.88860 0.91265 0.93132 0.93471 1.01055 1.02709 1.06620 1.10840 1.11820 1.15520 1.19037 1.63905 1.80296 1.84220 2.04491 5.82568 5.84515 5.85333 5.85544 5.86119 5.86790 5.87234 5.88003 5.88659 8.55787 8.59401 8.69516 22.21998 22.39761 22.42596 41.45752 52.90197 52.90697 52.99015 217.43152 217.46646 217.58090 0.39718 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11678 -0.00382 -0.00001 0.00133 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00121 0.00022 0.00059 0.01870 0.00515 0.02516 -0.01043 -0.00801 -0.00728 0.00110 0.00557 0.00338 -0.00829 0.00717 -0.00035 0.00109 0.00005 0.00000 0.00074 -0.00156 -0.00083 0.00103 0.00056 -0.00005 0.00028 -0.00006 -0.00014 0.00055 -0.00010 0.00006 -0.00667 0.00566 0.00260 -0.00016 -0.00123 -0.00203 -0.00242 -0.00079 -0.00102 -0.00077 -0.00057 0.00139 0.00131 -0.00740 0.00143 0.00670 -0.00169 -0.00371 0.00341 0.00229 -0.01035 -0.00992 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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 H 1S 2S 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S 0.74388 1.22395 0.97501 1.01089 1.10247 0.89905 1.80255 1.80260 1.78123 0.22707 0.22687 0.22922 0.92370 0.92646 0.64719 0.93949 0.92072 0.49779 0.74389 1.22394 0.97506 1.01080 1.10367 0.89867 1.80345 1.78668 1.79619 0.22685 0.22855 0.22762 0.93669 0.71915 0.84244 0.94885 0.61463 0.78229 0.74385 1.22400 0.97422 1.01226 1.09127 0.91590 1.79718 1.80276 1.78705 0.22795 0.22753 0.22871 0.85014 0.92135 0.72187 0.85971 0.96246 0.63889 1.13105 0.86121 1.03298 0.91520 1.40975 1.38707 1.10526 0.48294 0.47833 0.33713 1.13104 0.86123 1.03117 0.91606 1.40922 1.15850 1.33467 0.49368 0.36463 0.46293 1.13106 0.86121 1.03338 0.91517 1.23183 1.29283 1.37210 0.38822 0.41147 0.44740 1.13236 0.85930 0.95151 0.87674 0.96451 1.18964 1.28161 0.10919 0.38482 0.44347 1.17482 0.81398 0.81819 0.21051 0.87655 0.73977 0.70697 -0.01642 0.06814 0.07893 1.17479 0.81376 0.74161 0.84523 0.80099 0.78141 0.79127 0.13291 0.12703 0.14161 1.17455 0.81410 0.75551 0.74982 0.70785 0.98682 0.83394 0.08698 0.21013 0.13117 0.50650 0.19859 0.50897 0.19444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl F F F O C C C H H 0.119852 0.130566 0.012902 -0.140927 -0.163139 -0.084674 -0.193156 0.528544 -0.350615 -0.450858 0.294917 0.296589 0.00000 -6.57616698e-01 -7.32167639e-02 -8.15804736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6715 -0.1861 -2.0736 2.6699 -76.2780 -77.7381 -77.2084 -3.0621 4.6967 -1.1252 0.7969 -0.6633 -0.1336 -3.0621 4.6967 -1.1252 -1.9323 37.1704 -37.3841 0.2751 15.5824 -26.8848 2.3473 8.9991 -8.4552 0.4622 -1770.5154 -483.3014 -574.2026 118.1130 215.9538 113.8562 7.3733 169.4930 16.2388 -366.8163 -374.2359 -177.1627 3.2781 66.9018 40.0270 0 -1869.6787304 4.661E-9 4.525E-5 0.5924527,-0.4931454,-0.0993072,-2.2766189,3.4918502,-0.8365545 C01 [X(C3H2Cl3F3O1)] -0.6576167 -0.0732168 -0.8158047 @ 0.000023673 0.000025769 -0.000029791 -0.000002464 -0.000022937 -0.000016239 -0.000020798 -0.000027828 -0.000021331 0.000014162 -0.000051337 -0.000012871 0.000000667 -0.000055155 0.000076372 0.000019670 0.000010218 0.000038901 0.000125735 0.000038385 0.000073112 -0.000032905 0.000030013 -0.000071936 -0.000070727 0.000012874 0.000050714 -0.000085144 0.000016851 -0.000094047 0.000016319 0.000005521 0.000020490 0.000011813 0.000017627 -0.000013376 215.38570959999998 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000122958 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H2Cl3F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.38570959999998 0 1 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11628.inp" -scrdir="/scratch/" chk=000122958-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 000122958 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 19 19 19 16 12 12 12 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 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 (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| 0.000127 0.000055 0.158125 0.047393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.1770457736 128 284 128 53 53 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 215.38570959999998 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; 0.000000 3.039159 0.000000 5.866732 4.971482 0.000000 4.074619 3.127946 3.268746 0.000000 3.118687 4.081776 4.232441 2.262683 0.000000 2.654217 2.653899 5.770237 2.777691 2.786053 0.000000 3.106678 3.118449 2.770841 2.346477 2.335143 3.621152 0.000000 2.802305 2.799925 3.521900 1.425585 1.438204 2.407091 1.390177 0.000000 1.845841 1.842232 4.826916 2.438529 2.444598 1.411415 2.415741 1.561855 0.000000 4.408736 4.472024 1.869378 2.945253 2.873887 4.844372 1.457711 2.442228 3.790211 0.000000 4.692287 5.098977 2.433396 3.007445 2.470157 4.907113 2.125362 2.596305 4.086288 1.098877 0.000000 4.659299 4.999121 2.424080 3.974565 3.651989 5.599282 2.038519 3.273523 4.414104 1.095081 1.837864 0.000000 C3H2Cl3F3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 215.38570959999998 AuxInfo=1/0/N:10,9,8,3,1,2,6,4,5,7/E:(5,6)(8,9)/rA:12ClClClFFFOCCCHH/rB:;;;;;;s4s5s7;s1s2s6s8;s3s7;s10;s10;/rC:;;;;;;;;;;;; 1.2532045 0.5046661 0.4698592 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= 2926 NPrTT= 14074 LenC2= 2559 LenP2D= 8225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.67D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1869.50964985865 -1869.44998618199 0.059663676657 -1869.66889905139 -0.218912869400 -1869.66965672197 -0.000757670580 -1869.67812015816 -0.008463436187 -1869.67851840061 -0.000398242449 -1869.67858129616 -0.000062895549 -1869.67858416538 -0.000002869220 -1869.67870676195 -0.000122596571 -1869.67870686070 -0.000000098750 -1869.67870685631 0.000000004383 -1869.67870704316 -0.000000186849 -1869.67870704400 -0.000000000841 -1869.67870704412 -0.000000000115 -1869.67870704413 -0.000000000011 -1869.67870704 15 1.863860504712e+03 -6.214461118140e+03 1.592744860611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227642. IVT= 69466 IEndB= 69466 NGot= 939524096 MDV= 905369735 LenX= 905369735 LenY= 905352910 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= 8256 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35162150. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.02D-14 2.56D-09 XBig12= 8.30D+01 2.69D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.02D-14 2.56D-09 XBig12= 2.20D+01 6.34D-01. 36 vectors produced by pass 2 Test12= 1.02D-14 2.56D-09 XBig12= 2.55D-01 8.12D-02. 36 vectors produced by pass 3 Test12= 1.02D-14 2.56D-09 XBig12= 6.21D-04 3.35D-03. 35 vectors produced by pass 4 Test12= 1.02D-14 2.56D-09 XBig12= 3.35D-07 7.70D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 2.56D-09 XBig12= 4.62D-11 8.75D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 2.56D-09 XBig12= 1.12D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 191 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.165 11.231 70.354 3.817 4.504 52.728 96.787 30.888 132.289 10.821 10.381 96.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.500S 2017-08-27T11:01:18.000+02:00 -100.75090 -100.75042 -100.71913 -24.33419 -24.32525 -24.32373 -18.86865 -10.17249 -10.13928 -10.04727 -9.22963 -9.22912 -9.19786 -7.05661 -7.05616 -7.04101 -7.04100 -7.04048 -7.04044 -7.02410 -7.01006 -7.00921 -1.19529 -1.16664 -1.12935 -1.04846 -0.86201 -0.80267 -0.79573 -0.72919 -0.65820 -0.59655 -0.55249 -0.54599 -0.53917 -0.49155 -0.47761 -0.46732 -0.43599 -0.41870 -0.40389 -0.38816 -0.37989 -0.37067 -0.36918 -0.36135 -0.32736 -0.32697 -0.31598 -0.30519 -0.29771 -0.28893 -0.28000 -0.10114 -0.08008 -0.05733 -0.03266 0.01174 0.03649 0.05172 0.08316 0.11147 0.12693 0.16852 0.20829 0.23294 0.24348 0.27481 0.29935 0.30683 0.34372 0.37140 0.37971 0.42082 0.54254 0.55975 0.56971 0.60382 0.61406 0.62684 0.65753 0.66269 0.70142 0.71000 0.73448 0.76578 0.78033 0.80047 0.83745 0.86718 0.87937 0.88860 0.91265 0.93136 0.93470 1.01055 1.02710 1.06621 1.10840 1.11817 1.15518 1.19040 1.63905 1.80298 1.84225 2.04489 5.82571 5.84519 5.85337 5.85546 5.86122 5.86794 5.87236 5.88004 5.88659 8.55788 8.59401 8.69518 22.21998 22.39761 22.42596 41.45751 52.90197 52.90698 52.99015 217.43152 217.46646 217.58090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl F F F O C C C H H 0.119879 0.130576 0.012902 -0.140925 -0.163104 -0.084662 -0.193193 0.528560 -0.350765 -0.450733 0.294907 0.296558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl F F F O C C C 0.119879 0.130576 0.012902 -0.140925 -0.163104 -0.084662 -0.193193 0.528560 -0.350765 0.140732 0.00000 3.99156850e-01 -6.42264160e-01 -7.29309387e-01 6.91650875e+01 1.12306888e+01 7.03538369e+01 3.81682305e+00 4.50380883e+00 5.27276602e+01 -7.1880 -0.0014 0.0016 0.0017 3.9530 7.2550 21.9148 49.5208 89.7500 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 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 21.7264 49.4255 89.7333 130.2444 164.1350 221.6989 232.2185 273.8176 287.2125 323.7436 356.6737 387.3251 458.2321 495.2182 523.0826 657.0049 665.5562 790.6427 826.5417 927.4185 958.4187 968.2281 1004.6536 1065.8296 1200.2642 1230.5375 1322.4503 1441.1975 3085.2374 3195.3457 10.5727 15.6672 18.0120 6.4552 22.2190 11.3831 8.1542 11.9043 12.4446 18.6735 20.6704 13.9074 13.1780 14.6716 15.1644 8.0393 6.9818 12.7807 12.6463 7.1708 3.3572 2.4485 9.7551 7.3382 5.3270 1.2593 1.1626 1.0810 1.0548 1.1161 0.0029 0.0225 0.0855 0.0645 0.3527 0.3296 0.2591 0.5259 0.6048 1.1531 1.5493 1.2293 1.6303 2.1199 2.4446 2.0446 1.8222 4.7072 5.0903 3.6339 1.8169 1.3524 5.8012 4.9115 4.5215 1.1235 1.1979 1.3229 5.9153 6.7143 2.0592 0.7265 0.3400 1.3714 1.2994 2.5136 1.6106 6.3965 3.2047 4.1412 0.7210 12.5230 2.8174 1.5233 10.7171 120.4758 18.5718 232.7136 93.0101 120.2995 87.5277 79.7605 73.4955 462.5193 157.2300 10.2131 15.0151 11.4668 10.5905 0.9367 17 17 17 9 9 9 8 6 6 6 1 1 -0.03 0.07 -0.04 0.22 -0.01 -0.01 -0.12 0.27 -0.17 0.01 -0.19 0.07 -0.17 -0.13 0.06 -0.03 0.06 -0.03 0.01 -0.23 0.08 -0.03 -0.14 0.05 0.02 -0.01 -0.01 0.08 -0.05 0.24 0.18 0.20 0.50 0.13 -0.35 0.34 -0.22 -0.06 0.24 0.12 -0.06 -0.23 -0.05 0.11 0.26 0.05 -0.23 0.00 0.00 -0.15 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