Gaussian 09 GINC-KIMIK2022 CBGUSER 000164920 EM64L-G09RevD.01 11-Sep-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 176.9999064 0 1 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24302.inp" -scrdir="/scratch/" chk=000164920.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 000164920 1 2 3 4 5 6 7 8 9 10 11 12 35 35 32 19 19 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 6 7 8 8 8 7 7 6 8 6 6 7 9 10 11 12 1.7842 1.7905 1.8217 1.8086 1.3592 1.3614 1.5265 1.0942 1.093 1.093 1.0932 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 6 3 3 3 4 4 5 1 1 1 2 2 6 3 3 3 10 10 11 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 5 7 7 2 6 9 6 9 9 10 11 12 11 12 12 98.8535 109.8589 108.6762 112.8273 106.4142 109.8784 108.9703 108.3131 112.3912 108.3877 109.924 106.2348 111.355 110.4569 110.4502 109.1826 109.7347 108.4895 108.4755 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 8 8 8 6 6 6 3 3 3 4 4 4 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 4 5 7 10 11 12 1 2 9 1 2 9 1 2 9 57.0252 -59.0298 -179.9996 60.7344 -60.8487 179.9534 -64.7647 174.5181 57.0654 58.1996 -62.5175 -179.9702 174.4331 53.716 -63.7368 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= 2346 NPrTT= 10908 LenC2= 2123 LenP2D= 6811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.26D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00381 0.00589 0.05784 0.07026 0.07497 0.08381 0.09848 0.10229 0.12222 0.15326 0.16008 0.16149 0.16613 0.19560 0.21579 0.22177 0.23876 0.24809 0.25969 0.26480 0.27856 0.28776 0.32589 0.34389 0.34466 0.34550 0.34733 0.48479 0.50667 RFO step: Lambda=-4.28342662D-07. 1 2 0.00085640 0.00000077 0.00000054 0.00000008 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 3.50871 3.50399 3.53022 3.57453 2.69929 2.72496 2.90841 2.07240 2.07504 2.07684 2.07952 1.69869 1.94326 1.91872 1.95932 1.82501 1.94436 1.86668 1.93332 1.93221 1.87078 1.93619 1.86527 1.92382 1.91904 1.90878 1.83438 1.94206 1.93228 1.92428 1.18443 -0.82965 -2.90521 1.13492 -1.00239 -3.06804 -0.97722 -3.13104 1.08963 1.21573 -0.93809 -3.00060 -3.08311 1.04627 -1.01625 0.00010 -0.00005 0.00007 -0.00006 0.00005 0.00032 0.00025 0.00001 0.00001 0.00003 0.00003 0.00012 0.00005 0.00003 -0.00003 -0.00003 0.00002 -0.00004 0.00004 -0.00004 0.00002 -0.00001 0.00004 -0.00005 0.00004 0.00003 0.00007 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00022 -0.00035 -0.00012 -0.00014 0.00007 0.00006 0.00002 0.00001 0.00002 0.00000 -0.00011 -0.00001 0.00005 0.00010 0.00002 -0.00005 -0.00012 0.00001 -0.00001 -0.00004 0.00001 0.00012 -0.00009 0.00004 -0.00002 0.00008 -0.00004 0.00004 -0.00009 -0.00053 -0.00057 -0.00052 0.00081 0.00085 0.00093 0.00034 0.00033 0.00022 0.00036 0.00035 0.00024 0.00029 0.00028 0.00018 0.00037 -0.00034 0.00007 -0.00027 0.00004 0.00067 0.00075 0.00001 0.00000 0.00009 0.00007 0.00042 0.00049 0.00005 0.00010 -0.00036 0.00016 -0.00052 0.00025 -0.00015 -0.00001 0.00001 0.00031 -0.00039 0.00022 0.00009 0.00046 -0.00027 -0.00007 -0.00039 -0.00087 -0.00074 -0.00020 0.00075 0.00089 0.00104 -0.00106 -0.00127 -0.00142 -0.00021 -0.00042 -0.00056 -0.00084 -0.00106 -0.00120 0.00033 -0.00056 -0.00028 -0.00039 -0.00009 0.00074 0.00081 0.00002 0.00001 0.00011 0.00007 0.00031 0.00047 0.00011 0.00019 -0.00034 0.00011 -0.00063 0.00026 -0.00016 -0.00006 0.00003 0.00043 -0.00048 0.00026 0.00008 0.00055 -0.00032 -0.00003 -0.00049 -0.00139 -0.00132 -0.00072 0.00157 0.00174 0.00197 -0.00072 -0.00095 -0.00119 0.00016 -0.00007 -0.00032 -0.00055 -0.00078 -0.00103 3.50904 3.50343 3.52995 3.57414 2.69920 2.72570 2.90923 2.07242 2.07505 2.07695 2.07958 1.69900 1.94373 1.91883 1.95951 1.82467 1.94447 1.86604 1.93358 1.93205 1.87072 1.93621 1.86571 1.92334 1.91930 1.90886 1.83493 1.94174 1.93225 1.92379 1.18303 -0.83097 -2.90593 1.13649 -1.00065 -3.06607 -0.97794 -3.13198 1.08844 1.21588 -0.93816 -3.00092 -3.08365 1.04549 -1.01727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000073 0.002712 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.643290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 6 7 8 8 8 7 7 6 8 6 6 7 9 10 11 12 1.8567 1.8542 1.8681 1.8916 1.4284 1.442 1.5391 1.0967 1.0981 1.099 1.1004 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 3 3 3 4 4 5 1 1 1 2 2 6 3 3 3 10 10 11 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 5 7 7 2 6 9 6 9 9 10 11 12 11 12 12 97.3276 111.3405 109.9346 112.2606 104.5655 111.4036 106.9526 110.7712 110.7077 107.1879 110.9353 106.8724 110.2269 109.9527 109.3651 105.1022 111.2716 110.7115 110.2531 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 8 8 8 6 6 6 3 3 3 4 4 4 5 5 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 4 5 7 10 11 12 1 2 9 1 2 9 1 2 67.8626 -47.5355 -166.4562 65.0262 -57.4329 -175.7858 -55.9907 -179.3952 62.4314 69.656 -53.7485 -171.9218 -176.6489 59.9466 -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 0 176.9999064 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.897736 0.000000 3.415236 4.400454 0.000000 3.041874 3.038963 2.616850 0.000000 3.952602 2.928912 2.600047 2.178656 0.000000 2.754788 2.720086 1.821659 1.359153 1.361426 0.000000 1.784242 1.790471 2.793989 2.364008 2.352647 1.526525 0.000000 4.930233 5.448430 1.808568 2.983846 2.985959 2.757444 4.177280 0.000000 2.369058 2.344877 2.987102 3.312938 2.672114 2.178066 1.094182 4.522008 0.000000 5.465997 5.432936 2.418109 3.282198 2.635370 2.931188 4.381859 1.092974 4.637998 0.000000 4.954431 5.486780 2.418015 2.635622 3.302570 2.932182 4.382635 1.092969 4.957234 1.787712 0.000000 5.663319 6.459094 2.401103 4.004774 4.000542 3.743822 5.068312 1.093200 5.305428 1.774125 1.773965 0.000000 1.8554307 0.8721868 0.6858026 -10.11398 -10.03870 -9.93419 -9.20904 -9.20535 -7.71508 -7.03552 -7.03183 -7.02059 -7.02008 -7.01684 -7.01643 -5.73885 -5.73293 -5.72306 -1.20475 -1.13631 -0.87143 -0.78093 -0.77035 -0.69606 -0.61948 -0.58133 -0.53021 -0.51078 -0.48595 -0.44833 -0.42347 -0.41073 -0.40338 -0.38233 -0.37731 -0.36551 -0.35527 -0.31334 -0.30044 -0.29366 -0.28300 -0.27607 -0.22721 -0.05378 -0.04274 -0.01006 0.03552 0.05558 0.09214 0.10918 0.12368 0.13945 0.16402 0.16860 0.23383 0.23648 0.25232 0.27904 0.30823 0.31375 0.32931 0.36654 0.42724 0.44899 0.53921 0.55590 0.57459 0.58499 0.63801 0.65116 0.67833 0.69535 0.71790 0.76220 0.77241 0.82767 0.86074 0.88956 0.89215 0.95949 0.97476 1.00276 1.02063 1.06308 1.08704 1.11020 1.14125 1.21517 1.80571 2.00257 5.10614 5.12696 5.19970 5.85170 5.87219 5.87461 5.87789 5.88472 5.89581 7.32246 8.61195 8.71458 22.30571 22.50537 22.53758 52.91697 52.99378 191.56824 217.48806 217.60114 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 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 -100.72890 -100.72513 -88.11097 -24.31232 -24.30915 -10.11398 -10.03870 -9.93419 -9.20904 -9.20535 -7.71508 -7.03552 -7.03183 -7.02059 -7.02008 -7.01684 -7.01643 -5.73885 -5.73293 -5.72306 -1.20475 -1.13631 -0.87143 -0.78093 -0.77035 -0.69606 -0.61948 -0.58133 -0.53021 -0.51078 -0.48595 -0.44833 -0.42347 -0.41073 -0.40338 -0.38233 -0.37731 -0.36551 -0.35527 -0.31334 -0.30044 -0.29366 -0.28300 -0.27607 -0.22721 -0.05378 -0.04274 -0.01006 0.03552 0.05558 0.09214 0.10918 0.12368 0.13945 0.16402 0.16860 0.23383 0.23648 0.25232 0.27904 0.30823 0.31375 0.32931 0.36654 0.42724 0.44899 0.53921 0.55590 0.57459 0.58499 0.63801 0.65116 0.67833 0.69535 0.71790 0.76220 0.77241 0.82767 0.86074 0.88956 0.89215 0.95949 0.97476 1.00276 1.02063 1.06308 1.08704 1.11020 1.14125 1.21517 1.80571 2.00257 5.10614 5.12696 5.19970 5.85170 5.87219 5.87461 5.87789 5.88472 5.89581 7.32246 8.61195 8.71458 22.30571 22.50537 22.53758 52.91697 52.99378 191.56824 217.48806 217.60114 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00038 0.00000 0.00146 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00025 0.01852 -0.01774 -0.01839 -0.01165 -0.00778 0.00714 -0.00243 -0.00658 -0.00036 0.00787 0.00591 0.00175 0.00096 0.00152 -0.00103 -0.00030 0.00095 -0.00008 0.00031 -0.00022 -0.00010 0.00103 0.00067 -0.00382 0.00931 0.00148 -0.00059 0.00010 0.00255 0.00334 -0.00169 0.00150 -0.00031 0.00209 -0.00058 -0.00034 0.00126 0.00610 0.00274 0.00094 0.00035 -0.00103 0.00717 -0.01088 -0.00563 0.00234 -0.01064 -0.01295 -0.00219 0.00174 -0.00031 0.00167 -0.00185 0.00431 0.00730 0.00424 0.00894 0.00001 0.00355 0.00985 0.01717 0.00286 -0.00105 -0.00401 -0.00311 -0.00184 -0.00402 -0.00083 0.00190 -0.00024 -0.00100 -0.00024 -0.00152 -0.00067 -0.00024 -0.00379 -0.00042 -0.00112 0.00181 0.00308 0.09470 -0.05743 -0.00084 0.00000 -0.00003 0.00018 -0.00010 -0.00207 -1.29140 0.79308 0.67118 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.32926 -0.00105 0.00000 0.00414 0.00000 0.00011 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00075 0.05553 -0.05332 -0.05532 -0.03511 -0.02345 0.02151 -0.00731 -0.01993 -0.00113 0.02391 0.01792 0.00529 0.00288 0.00457 -0.00308 -0.00094 0.00289 -0.00021 0.00091 -0.00071 -0.00035 0.00313 0.00200 -0.01177 0.02859 0.00446 -0.00178 0.00002 0.00771 0.01029 -0.00513 0.00474 -0.00096 0.00621 -0.00176 -0.00099 0.00369 0.01850 0.00800 0.00286 0.00129 -0.00348 0.02082 -0.03120 -0.01628 0.00684 -0.03059 -0.03793 -0.00618 0.00480 -0.00103 0.00476 -0.00524 0.01219 0.02102 0.01200 0.02527 -0.00037 0.01034 0.02821 0.04946 0.00846 -0.00314 -0.01156 -0.00879 -0.00535 -0.01123 -0.00196 0.00568 -0.00080 -0.00379 -0.00091 -0.00582 -0.00254 -0.00091 -0.01441 -0.00164 -0.00427 0.00692 0.01247 0.38952 -0.23644 -0.00289 0.00005 -0.00013 0.00026 -0.00014 0.00219 1.56583 -0.96209 0.01160 -0.00001 -0.00001 -0.00002 0.00001 -0.00015 -0.00010 -0.00003 0.53696 0.00162 -0.00007 -0.00709 -0.00005 -0.00020 -0.00019 0.00000 -0.00001 0.00006 0.00001 0.00005 -0.00188 -0.00167 -0.12272 0.11911 0.12401 0.07940 0.05317 -0.04848 0.01647 0.04595 0.00292 -0.05575 -0.04161 -0.01205 -0.00653 -0.01028 0.00684 0.00229 -0.00668 0.00025 -0.00187 0.00190 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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 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22400 0.97438 1.01153 1.09327 0.90926 1.80116 1.78591 1.80058 0.22727 0.22859 0.22714 0.90521 0.71055 0.90021 0.91324 0.56164 0.86803 0.74385 1.22400 0.97451 1.01114 1.09253 0.91145 1.79234 1.79319 1.80219 0.22810 0.22792 0.22712 0.79205 0.80372 0.91941 0.73445 0.70704 0.90807 0.74104 1.22736 0.97720 1.00880 1.08372 0.82494 1.78824 1.80143 1.80735 0.21236 0.21017 0.20920 0.57261 0.74199 0.81844 0.25324 0.63686 0.79944 1.13097 0.86129 1.02706 0.90306 1.41811 1.41245 1.10573 0.47377 0.48862 0.29005 1.13098 0.86128 1.02694 0.90365 1.40637 1.14781 1.38077 0.46988 0.31387 0.47863 1.17461 0.81392 0.78088 0.46581 0.94857 0.76333 0.71735 0.02582 0.11960 0.08862 1.17440 0.81393 0.71900 0.91786 0.83190 0.77447 0.98503 0.09770 0.09440 0.30632 1.17416 0.81437 0.72374 0.82153 0.86037 0.94060 0.94728 0.15955 0.20289 0.22040 0.50389 0.13729 0.50807 0.20542 0.50772 0.20248 0.50560 0.22653 2.1178 -0.1540 0.9667 2.3331 -60.4239 -70.8743 -67.5442 0.2425 -2.6773 -0.1475 5.8569 -4.5935 -1.2634 0.2425 -2.6773 -0.1475 75.7260 38.3561 -11.2607 11.6708 11.9934 -6.3245 9.3560 12.0813 -7.0865 0.7655 -1248.0519 -514.4386 -180.5783 -5.4631 -9.9228 22.0023 9.7405 -26.9060 7.4801 -300.7143 -254.0635 -118.0118 0.6544 1.2615 7.8662 0 0 0 0 0 0 0 0 0 0 0 0 176.9999064 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.054099 0.000000 3.327994 4.521076 0.000000 3.249688 3.075399 2.733551 0.000000 4.067642 3.063392 2.721409 2.270605 0.000000 2.799480 2.801124 1.868114 1.428401 1.441987 0.000000 1.856730 1.854233 2.834944 2.452266 2.396304 1.539066 0.000000 5.053945 5.581298 1.891562 3.212678 2.947650 2.822985 4.241877 0.000000 2.419411 2.412726 3.049029 3.389472 2.633651 2.176810 1.096665 4.499602 0.000000 5.534462 5.571673 2.490247 3.603668 2.616166 3.025930 4.392183 1.098066 4.487658 0.000000 5.210493 5.574208 2.482838 2.810429 3.136510 2.942984 4.458167 1.099015 4.945590 1.813616 0.000000 5.693932 6.577160 2.423554 4.179525 3.999947 3.785220 5.107405 1.100434 5.285885 1.808701 1.804465 0.000000 1.6874331 0.8486084 0.6481117 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= 110 110 110 110 110 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 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= 2346 NPrTT= 10908 LenC2= 2112 LenP2D= 6727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1633.85799099696 -1633.87237596698 -0.014384970012 -1633.95811765581 -0.085741688835 -1633.96899956922 -0.010881913413 -1633.97453773159 -0.005538162372 -1633.97477915063 -0.000241419038 -1633.97479623115 -0.000017080515 -1633.97479754006 -0.000001308917 -1633.97502387650 -0.000226336440 -1633.97502408723 -0.000000210730 -1633.97502402700 0.000000060237 -1633.97502412610 -0.000000099099 -1633.97502412648 -0.000000000384 -1633.97502412650 -0.000000000015 -1633.97502412651 -0.000000000015 -1633.97502413 15 1.629786664945e+03 -5.227549074775e+03 1.289556448999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33207959e-01 -6.05990399e-02 3.80309408e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 16 9 9 6 6 6 1 1 1 1 -0.002712283 -0.030358273 -0.008592558 -0.020332024 0.026347293 -0.006265361 -0.003841665 -0.036760587 0.024632873 -0.000985875 0.005627502 -0.055932145 0.006879532 0.054200454 0.017772081 -0.006278420 -0.035829352 0.020024718 0.005198833 0.001761390 0.018655906 0.015206925 0.015613248 -0.011872731 0.003952790 -0.000908524 0.002294617 0.001378176 0.005079548 0.001018356 0.000145618 0.000441527 -0.005133146 0.001388392 -0.005214227 0.003397390 0.055932145 0.019307751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1633.99144614073 -1633.99146775641 -0.000021615680 -1633.99146608403 0.000001672383 -1633.99146837916 -0.000002295131 -1633.99146841051 -0.000000031353 -1633.99146841469 -0.000000004185 -1633.99146841477 -0.000000000079 -1633.99146841478 -0.000000000005 -1633.99146841477 0.000000000006 -1633.99146841 9 1.628994637650e+03 -5.186897850454e+03 1.269858133717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 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 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 -100.731356 -100.727298 -88.123375 -24.305367 -24.302003 -10.117332 -10.049309 -9.943189 -9.209929 -9.205838 -7.724464 -7.036608 -7.032656 -7.021861 -7.021099 -7.017612 -7.017018 -5.748423 -5.742948 -5.732767 -1.159054 -1.105316 -0.849123 -0.772171 -0.758150 -0.692308 -0.618678 -0.571747 -0.509564 -0.490917 -0.473021 -0.435910 -0.414763 -0.406297 -0.396199 -0.373559 -0.365514 -0.352793 -0.349009 -0.317497 -0.301457 -0.293388 -0.284003 -0.280040 -0.235511 -0.082839 -0.068826 -0.039713 0.003161 0.022347 0.057187 0.095683 0.113926 0.128421 0.153291 0.155216 0.231342 0.237715 0.248693 0.284925 0.297401 0.303550 0.331945 0.351019 0.423275 0.438750 0.529288 0.550046 0.572705 0.587681 0.626187 0.655950 0.681137 0.698379 0.720826 0.755133 0.786870 0.830988 0.852710 0.871905 0.912388 0.939929 0.966266 0.996407 1.017454 1.056029 1.075012 1.088124 1.127440 1.182697 1.759482 1.969813 5.098535 5.111823 5.175504 5.846620 5.866482 5.868467 5.880057 5.893248 5.896167 7.304395 8.609086 8.677649 22.295288 22.490149 22.521213 52.893927 52.979937 191.542911 217.479273 217.553170 137.017009 137.016998 121.096166 37.167726 37.167453 15.963797 15.958040 15.956337 21.398395 21.398484 18.392441 20.478557 20.478421 20.497869 20.498862 20.498161 20.498901 17.451928 17.460222 17.474015 3.427184 3.893039 2.300717 2.979364 2.352504 2.172189 1.954926 2.526329 2.368545 2.112985 2.020714 1.969760 2.070772 1.174347 1.811029 2.570819 3.007289 3.344995 2.328039 2.418910 2.378680 2.470510 2.372280 2.573787 2.027822 2.902447 2.674710 2.464083 2.688337 2.613697 2.990187 1.456312 1.519532 1.726876 1.289574 1.326944 1.356905 1.367027 1.535959 1.874754 1.931431 2.030301 1.845249 1.829103 2.001118 2.783646 2.725768 2.879803 3.115965 3.123003 2.858441 3.119855 3.159194 3.164893 3.209545 3.083675 3.012463 3.291471 3.102936 3.197657 3.270475 3.807857 3.183653 3.261172 3.381337 2.708736 2.752940 2.983355 2.994068 3.455233 6.333625 6.454498 13.841428 13.879486 13.900234 16.521537 16.535518 16.526797 16.529920 16.504837 16.577766 29.711086 34.746355 34.770476 57.401960 57.382422 57.393141 135.442476 135.437448 495.115533 561.697320 561.776045 1.628994637650D+03 PT280.300S 2017-09-11T20:07:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S F F C C C H H H H 0.114149 0.106934 0.285594 -0.111101 -0.120177 0.101488 -0.715012 -0.864886 0.358816 0.286514 0.289807 0.267874 0.00000 -10.11733 -10.04931 -9.94319 -9.20993 -9.20584 -7.72446 -7.03661 -7.03266 -7.02186 -7.02110 -7.01761 -7.01702 -5.74842 -5.74295 -5.73277 -1.15905 -1.10532 -0.84912 -0.77217 -0.75815 -0.69231 -0.61868 -0.57175 -0.50956 -0.49092 -0.47302 -0.43591 -0.41476 -0.40630 -0.39620 -0.37356 -0.36551 -0.35279 -0.34901 -0.31750 -0.30146 -0.29339 -0.28400 -0.28004 -0.23551 -0.08284 -0.06883 -0.03971 0.00316 0.02235 0.05719 0.09568 0.11393 0.12842 0.15329 0.15522 0.23134 0.23771 0.24869 0.28493 0.29740 0.30355 0.33195 0.35102 0.42327 0.43875 0.52929 0.55005 0.57271 0.58768 0.62619 0.65595 0.68114 0.69838 0.72083 0.75513 0.78687 0.83099 0.85271 0.87190 0.91239 0.93993 0.96627 0.99641 1.01745 1.05603 1.07501 1.08812 1.12744 1.18270 1.75948 1.96981 5.09853 5.11182 5.17550 5.84662 5.86648 5.86847 5.88006 5.89325 5.89617 7.30439 8.60909 8.67765 22.29529 22.49015 22.52121 52.89393 52.97994 191.54291 217.47927 217.55317 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 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 -100.73136 -100.72730 -88.12337 -24.30537 -24.30200 -10.11733 -10.04931 -9.94319 -9.20993 -9.20584 -7.72446 -7.03661 -7.03266 -7.02186 -7.02110 -7.01761 -7.01702 -5.74842 -5.74295 -5.73277 -1.15905 -1.10532 -0.84912 -0.77217 -0.75815 -0.69231 -0.61868 -0.57175 -0.50956 -0.49092 -0.47302 -0.43591 -0.41476 -0.40630 -0.39620 -0.37356 -0.36551 -0.35279 -0.34901 -0.31750 -0.30146 -0.29339 -0.28400 -0.28004 -0.23551 -0.08284 -0.06883 -0.03971 0.00316 0.02235 0.05719 0.09568 0.11393 0.12842 0.15329 0.15522 0.23134 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-0.40762 -0.32732 0.03235 0.03912 -0.00160 -0.00309 -0.00156 0.00094 0.00579 0.00746 0.00338 0.00488 -0.00165 0.00780 0.01552 0.00374 0.00894 0.00885 0.02126 0.00131 -0.00297 0.00169 0.00292 0.00077 0.00003 0.00003 -0.00010 -0.00032 -0.00032 0.00061 0.00102 0.00305 0.00079 0.00082 -0.00137 0.00022 0.00024 -0.00007 0.00015 0.00012 0.00011 -0.00024 0.00015 0.00008 0.00572 -0.00504 -0.01715 0.00196 -0.00713 -0.01222 0.01218 0.01753 0.00359 -0.00832 -0.00599 0.03745 -0.06384 -0.00558 -0.14503 -0.09647 0.06009 -0.00271 -0.04102 0.02156 0.02283 0.00512 -0.01154 0.01166 0.00376 -0.00003 0.10039 -0.00092 -0.00985 -0.10817 0.45203 -0.80749 -0.31794 0.27224 -0.87627 1.80164 -0.12879 0.17997 -0.53694 -0.02876 0.14654 -0.00674 -0.51711 0.23056 -1.52338 0.39358 -0.75037 -0.13549 0.15419 0.20512 0.50319 0.20842 0.03321 0.11105 -0.07815 0.73464 0.74446 -0.56726 -0.45796 0.44343 -0.82879 -0.10135 -0.34094 -0.27617 -0.24021 1.98853 -1.41984 0.27777 0.76258 0.45255 -0.03407 -0.39197 0.00058 -0.02759 0.01710 0.00833 -0.03733 -0.02672 -0.00262 0.01481 0.00318 0.10224 -0.08408 -0.02298 -0.05345 -0.05262 -0.12512 -0.00084 0.04263 0.02228 -0.01606 -0.00417 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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74387 1.22397 0.97466 1.01152 1.09533 0.91526 1.80115 1.78299 1.80245 0.22747 0.22914 0.22721 0.90250 0.66907 0.92136 0.92635 0.55228 0.92383 0.74387 1.22398 0.97474 1.01126 1.09542 0.91549 1.79172 1.79283 1.80204 0.22834 0.22817 0.22729 0.78144 0.79633 0.91569 0.74365 0.73593 0.91682 0.74110 1.22728 0.97839 1.00805 1.09291 0.84184 1.78747 1.79744 1.80929 0.21273 0.21116 0.20909 0.55807 0.68541 0.84029 0.29492 0.58676 0.86522 1.13104 0.86125 1.03012 0.91577 1.41414 1.40531 1.08296 0.48439 0.49172 0.32241 1.13105 0.86126 1.02852 0.92064 1.39591 1.12908 1.37533 0.48215 0.34851 0.49176 1.17486 0.81386 0.77935 0.52185 0.91217 0.73045 0.69090 0.01911 0.11929 0.09450 1.17458 0.81392 0.72304 0.91036 0.80140 0.73476 0.97660 0.08647 0.11206 0.27294 1.17428 0.81436 0.72627 0.82360 0.82301 0.91453 0.95511 0.16142 0.18656 0.23580 0.50116 0.14862 0.50533 0.20698 0.50513 0.20559 0.50412 0.23945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S F F C C C H H H H 0.069580 0.074985 0.252583 -0.139117 -0.164219 0.143643 -0.606129 -0.814938 0.350216 0.287685 0.289283 0.256428 0.00000 9.51431845e-01 -9.03680787e-02 5.47132230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4183 -0.2297 1.3907 2.7991 -60.1238 -70.9327 -67.7649 -0.2381 -2.0861 -0.0491 6.1500 -4.6589 -1.4911 -0.2381 -2.0861 -0.0491 82.5084 45.5894 -5.5286 13.4773 15.4239 -4.8479 12.4515 16.5788 -4.9473 0.1660 -1291.6474 -570.6081 -177.5568 -6.0267 8.7386 24.0878 23.5993 -7.7176 23.8730 -315.5483 -260.1686 -129.4293 5.3388 7.7447 9.3896 0 -1633.9914684 4.769E-9 1.169E-4 4.5723933,-3.4637795,-1.1086138,-0.1770515,-1.5509596,-0.0365283 C01 [X(C3H4Cl2F2S1)] 0.9514318 -0.0903681 0.5471322 @ -0.000004622 -0.000095949 -0.000018426 0.000049546 -0.000016274 0.000008415 0.000085222 0.000048286 0.000017644 -0.000004904 0.000066190 -0.000048148 0.000040913 0.000306836 0.000078812 0.000126438 -0.000348714 -0.000199603 -0.000314243 0.000133087 0.000117282 -0.000129421 -0.000117718 0.000117784 0.000042506 -0.000009423 0.000005024 0.000024650 0.000017283 -0.000021167 0.000032063 0.000010093 -0.000033199 0.000051852 0.000006302 -0.000024419 176.9999064 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000164920 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4Cl2F2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.9999064 0 1 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24711.inp" -scrdir="/scratch/" chk=000164920-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 000164920 1 2 3 4 5 6 7 8 9 10 11 12 35 35 32 19 19 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 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 (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| 0.000415 0.000126 0.039887 0.013746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.089032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.0536133363 112 244 112 45 45 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 0 176.9999064 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.054100 0.000000 3.327994 4.521076 0.000000 3.249688 3.075398 2.733551 0.000000 4.067642 3.063392 2.721408 2.270605 0.000000 2.799480 2.801123 1.868114 1.428401 1.441987 0.000000 1.856730 1.854233 2.834944 2.452266 2.396304 1.539066 0.000000 5.053946 5.581298 1.891562 3.212678 2.947649 2.822985 4.241877 0.000000 2.419411 2.412726 3.049029 3.389472 2.633651 2.176810 1.096664 4.499603 0.000000 5.534462 5.571673 2.490247 3.603668 2.616166 3.025930 4.392182 1.098066 4.487658 0.000000 5.210493 5.574207 2.482837 2.810429 3.136510 2.942984 4.458167 1.099015 4.945590 1.813616 0.000000 5.693933 6.577160 2.423555 4.179526 3.999947 3.785220 5.107406 1.100434 5.285886 1.808702 1.804465 0.000000 C3H4Cl2F2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 176.9999064 AuxInfo=1/0/N:8,7,6,1,2,4,5,3/E:(4,5)(6,7)/rA:12ClClSFFCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s3;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 1.6874329 0.8486085 0.6481117 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= 2346 NPrTT= 10908 LenC2= 2112 LenP2D= 6727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1633.86172738360 -1633.85215926755 0.009568116053 -1633.97399848110 -0.121839213551 -1633.98028711553 -0.006288634434 -1633.99099880079 -0.010711685262 -1633.99132214480 -0.000323344003 -1633.99137488863 -0.000052743835 -1633.99137734915 -0.000002460522 -1633.99145356145 -0.000076212295 -1633.99145367418 -0.000000112736 -1633.99145364185 0.000000032333 -1633.99145378498 -0.000000143132 -1633.99145378586 -0.000000000878 -1633.99145378595 -0.000000000087 -1633.99145378593 0.000000000018 -1633.99145378596 -0.000000000029 -1633.99145379 16 1.628994636406e+03 -5.186897752166e+03 1.269858048638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20978293. 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= 6328 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= 7.73D-15 2.56D-09 XBig12= 1.07D+02 3.63D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.73D-15 2.56D-09 XBig12= 2.33D+01 1.04D+00. 36 vectors produced by pass 2 Test12= 7.73D-15 2.56D-09 XBig12= 2.69D-01 6.23D-02. 36 vectors produced by pass 3 Test12= 7.73D-15 2.56D-09 XBig12= 5.59D-04 3.35D-03. 33 vectors produced by pass 4 Test12= 7.73D-15 2.56D-09 XBig12= 1.83D-07 5.29D-05. 5 vectors produced by pass 5 Test12= 7.73D-15 2.56D-09 XBig12= 1.90D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 2.56D-09 XBig12= 4.65D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 185 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.192 5.563 73.774 -2.460 -0.310 44.196 132.676 16.919 145.478 -9.165 -0.565 73.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT203.100S 2017-09-11T20:08:24.000+02:00 -100.73135 -100.72729 -88.12338 -24.30537 -24.30201 -10.11733 -10.04931 -9.94319 -9.20992 -9.20583 -7.72447 -7.03660 -7.03265 -7.02185 -7.02109 -7.01761 -7.01701 -5.74843 -5.74296 -5.73278 -1.15906 -1.10532 -0.84912 -0.77217 -0.75815 -0.69231 -0.61868 -0.57175 -0.50957 -0.49092 -0.47302 -0.43591 -0.41476 -0.40630 -0.39621 -0.37356 -0.36552 -0.35280 -0.34901 -0.31750 -0.30146 -0.29338 -0.28400 -0.28003 -0.23553 -0.08284 -0.06882 -0.03973 0.00315 0.02235 0.05719 0.09568 0.11392 0.12842 0.15329 0.15520 0.23133 0.23772 0.24869 0.28492 0.29742 0.30355 0.33193 0.35100 0.42327 0.43872 0.52930 0.55005 0.57273 0.58767 0.62617 0.65599 0.68115 0.69836 0.72082 0.75516 0.78686 0.83098 0.85269 0.87188 0.91239 0.93991 0.96627 0.99637 1.01744 1.05603 1.07500 1.08811 1.12744 1.18271 1.75949 1.96986 5.09854 5.11182 5.17548 5.84665 5.86652 5.86850 5.88004 5.89329 5.89617 7.30439 8.60909 8.67766 22.29529 22.49015 22.52121 52.89392 52.97993 191.54290 217.47928 217.55318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S F F C C C H H H H 0.069583 0.074972 0.252488 -0.139121 -0.164232 0.143697 -0.606086 -0.814894 0.350211 0.287670 0.289283 0.256429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl S F F C C C 0.069583 0.074972 0.252488 -0.139121 -0.164232 0.143697 -0.255875 0.018488 0.00000 9.55675792e-01 9.17214353e-02 -5.39554571e-01 8.81918241e+01 5.56250924e+00 7.37735997e+01 -2.45953133e+00 -3.10494459e-01 4.41961726e+01 -9.0358 -3.4213 -0.0013 0.0025 0.0033 9.8744 53.5255 55.0306 105.9833 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 53.2676 55.0099 105.9748 123.4505 189.0888 216.0632 221.7290 274.9463 307.2252 375.1805 397.3735 521.0652 640.7533 680.9397 690.2754 745.7269 900.1013 928.2512 984.0240 992.1833 1125.1838 1189.2049 1249.7407 1344.5983 1444.2866 1460.1163 3028.4943 3144.7168 3152.9190 3164.6425 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(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1633.9914538 3.735E-9 1.263E-4 0.0676765 0.0776621 C01 [X(C3H4Cl2F2S1)] 0.951543 -0.0902401 0.5470565 -0.2143711 -0.1242228 -0.0123663 -0.0174554 -0.5666855 -0.0516905 -0.002632 -0.1020349 -0.0891863 -0.4251827 0.286106 -0.0339749 0.2411946 -0.4052238 0.0426271 -0.0781054 0.1057264 -0.0889333 -0.3657694 0.1169735 -0.0412817 0.1342635 -0.0525914 -0.0342649 0.0001231 -0.0386157 -0.1387106 -0.3877426 0.0258832 -0.0429306 0.1097087 -0.2957836 0.111502 -0.2041304 0.1136961 -0.8213235 -0.430468 -0.1342487 -0.0556229 0.0511028 -0.8061456 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