Gaussian 09 GINC-KIMIK2021 CBGUSER 000077642 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.99059999999997 0 1 AuxInfo=1/0/N:7,8,2,1,6,4,5,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClClSO1O1O1CC3HH/rB:;s1;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26285.inp" -scrdir="/scratch/" chk=000077642.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 000077642 1 2 3 4 5 6 7 8 9 10 35 35 32 16 16 16 12 12 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 3 6 7 7 7 3 8 4 5 7 8 8 9 10 2.0497 1.7421 1.4516 1.4516 1.7615 1.2266 1.509 1.0934 1.0939 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 1 1 1 4 4 5 3 3 3 8 8 9 2 2 6 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 4 5 7 5 7 7 8 9 10 9 10 10 6 7 7 104.8233 104.829 106.7047 121.52 108.9689 108.9587 112.3745 107.6669 107.2796 110.0402 108.9856 110.4577 125.3724 111.2447 123.3829 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 1 1 1 4 4 4 5 5 5 3 3 9 9 10 10 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 10 8 9 10 8 9 10 2 6 2 6 2 6 172.6792 -65.9862 52.9106 59.9982 -178.6672 -59.7705 -74.6378 46.6967 165.5935 178.9476 -0.9921 58.9807 -120.959 -62.2806 117.7798 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 49 100 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= 2080 NPrTT= 9762 LenC2= 1856 LenP2D= 6028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.65D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00663 0.04409 0.04836 0.05180 0.07081 0.08344 0.11283 0.11842 0.12857 0.16608 0.22923 0.24514 0.24937 0.24988 0.25126 0.27869 0.30400 0.33664 0.34347 0.34965 0.45591 0.92874 0.95101 RFO step: Lambda=-3.87841682D-08. 1 2 3 0.00218953 0.00000269 0.00000000 0.00000176 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4.59033 3.58120 3.04609 3.04573 3.70236 2.30282 2.84845 2.08145 2.08129 1.90613 1.90664 1.61739 2.13129 1.91699 1.91604 1.95802 1.81111 1.81139 1.96799 1.96873 1.93437 2.13692 1.86241 2.28386 3.13523 -1.01849 1.00469 1.18860 -2.96512 -0.94193 -1.20097 0.92850 2.95168 -3.14050 0.00161 1.10533 -2.03574 -1.10230 2.03981 -0.00001 0.00009 -0.00002 0.00002 -0.00008 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00015 0.00048 0.00000 0.00003 -0.00053 -0.00003 -0.00018 -0.00002 0.00008 0.00012 0.00020 -0.00031 -0.00021 0.00017 0.00001 0.00030 0.00017 0.00002 0.00014 -0.00024 -0.00036 -0.00003 -0.00008 0.00011 0.00218 0.00263 0.00230 0.00215 0.00259 0.00227 0.00227 0.00272 0.00240 -0.00251 -0.00300 -0.00303 -0.00352 -0.00245 -0.00294 -0.00009 0.00004 0.00001 0.00004 -0.00016 -0.00001 0.00019 -0.00001 0.00000 -0.00004 -0.00002 0.00017 0.00007 -0.00005 -0.00010 -0.00007 0.00009 0.00007 -0.00005 -0.00011 0.00010 -0.00005 0.00000 0.00004 0.00027 0.00022 0.00040 0.00025 0.00020 0.00038 0.00030 0.00026 0.00043 -0.00043 -0.00035 -0.00046 -0.00038 -0.00047 -0.00039 -0.00024 0.00052 0.00001 0.00006 -0.00069 -0.00004 0.00001 -0.00003 0.00008 0.00008 0.00019 -0.00014 -0.00014 0.00011 -0.00010 0.00023 0.00026 0.00009 0.00009 -0.00036 -0.00026 -0.00007 -0.00008 0.00015 0.00245 0.00285 0.00270 0.00240 0.00280 0.00265 0.00258 0.00298 0.00283 -0.00294 -0.00335 -0.00349 -0.00390 -0.00291 -0.00332 4.59009 3.58172 3.04610 3.04579 3.70167 2.30279 2.84845 2.08142 2.08137 1.90622 1.90683 1.61725 2.13116 1.91711 1.91594 1.95825 1.81137 1.81148 1.96808 1.96837 1.93411 2.13684 1.86233 2.28401 3.13768 -1.01564 1.00740 1.19100 -2.96232 -0.93928 -1.19839 0.93147 2.95451 3.13974 -0.00175 1.10185 -2.03964 -1.10522 2.03648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000021 0.007910 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.400738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 3 6 7 7 7 3 8 4 5 7 8 8 9 10 2.4291 1.8951 1.6119 1.6117 1.9592 1.2186 1.5073 1.1015 1.1014 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 4 4 5 3 3 3 8 8 9 2 2 6 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 4 5 7 5 7 7 8 9 10 9 10 10 6 7 7 109.2134 109.2425 92.6694 122.1142 109.8357 109.781 112.1861 103.7691 103.7849 112.7576 112.7999 110.8311 122.4362 106.7083 130.8555 -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 1 1 1 4 4 4 5 5 5 3 3 9 9 10 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 10 8 9 10 8 9 10 2 6 2 6 2 179.6354 -58.3553 57.5648 68.102 -169.8886 -53.9686 -68.8104 53.1989 169.119 180.0626 0.0921 63.331 -116.6395 -63.1574 -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 0 174.99059999999997 AuxInfo=1/0/N:7,8,2,1,6,4,5,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:10ClClSO1O1O1CC3HH/rB:;s1;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 5.727170 0.000000 2.049659 4.298737 0.000000 2.798340 4.757778 1.451620 0.000000 2.798422 4.833531 1.451590 2.533286 0.000000 4.901908 2.648327 2.917920 2.970643 3.235448 0.000000 3.062600 2.686499 1.761491 2.621526 2.621337 2.412230 0.000000 4.448768 1.742098 2.720986 3.130442 3.270949 1.226639 1.509040 0.000000 3.235794 2.880567 2.338242 3.522741 2.754449 3.119843 1.093392 2.145584 0.000000 3.103305 2.893938 2.333301 2.841933 3.506735 3.091551 1.093935 2.132604 1.796750 0.000000 2.6986371 0.6418522 0.5824886 -18.80216 -10.09927 -10.00954 -9.24984 -9.22289 -7.97672 -7.07458 -7.06295 -7.06085 -7.04835 -7.03484 -7.03416 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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 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 -100.76911 -100.74022 -88.37265 -18.84568 -18.80285 -18.80216 -10.09927 -10.00954 -9.24984 -9.22289 -7.97672 -7.07458 -7.06295 -7.06085 -7.04835 -7.03484 -7.03416 -5.99591 -5.99375 -5.99219 -1.13690 -1.05903 -1.01570 -0.86586 -0.84133 -0.80064 -0.64750 -0.55740 -0.54681 -0.51617 -0.50096 -0.47630 -0.44605 -0.44339 -0.41371 -0.34435 -0.34300 -0.33749 -0.33213 -0.32007 -0.30511 -0.30420 -0.29669 -0.28768 -0.13939 -0.13298 -0.03833 -0.02267 0.00818 0.03586 0.05876 0.10003 0.13481 0.17109 0.22131 0.22986 0.27446 0.28472 0.29806 0.38896 0.44285 0.46621 0.47946 0.49650 0.54641 0.55460 0.56712 0.58077 0.60019 0.61189 0.64300 0.66265 0.68119 0.68611 0.68686 0.71750 0.73555 0.78058 0.79149 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-0.02453 -0.00627 0.01148 -0.00850 -0.08782 -0.01661 0.02324 0.03879 -0.13933 -0.05865 0.03172 0.05026 -0.04219 0.06936 -0.09599 -0.01013 -0.07661 -0.02620 -0.10543 -0.02407 -0.11568 0.04845 0.13397 0.03374 -0.10301 -0.02503 -0.10042 -0.18615 -0.05114 -0.06101 -0.01574 0.02120 -0.04606 0.03179 0.24424 -0.05093 -0.11559 -0.20800 0.23410 -0.18530 0.03993 -0.32124 0.99087 -0.96587 0.15799 0.03584 -0.10754 -0.00600 -0.01629 -0.02474 0.01864 0.00267 -0.01728 -0.00076 0.01945 0.00676 0.05320 -0.01036 0.02311 0.02439 0.00753 -0.00336 -0.00174 -0.00340 0.00989 -0.00176 0.00429 0.00000 -0.00003 0.00010 0.00004 0.00030 0.00005 0.00168 0.00401 0.00000 -0.00091 0.00145 -0.00007 0.00120 0.00042 -0.00034 0.00040 0.00018 -0.00243 -0.00008 0.00087 -0.00530 -0.01830 0.01185 -0.01067 -0.00579 -0.01788 -0.01768 -0.03598 -0.06881 0.08752 0.00107 0.00095 0.01387 -0.01677 -0.07457 -0.03904 0.10615 0.02468 -0.01674 -0.04058 0.15902 -0.04839 0.02426 -0.01934 -0.03307 -0.25889 -0.07391 0.08687 0.51936 -0.82883 -1.20336 0.58352 1.45033 -0.44333 0.57737 -1.11912 0.30771 -1.54338 0.04025 -0.00499 -0.31861 -0.16486 0.48110 0.19470 -0.01355 -0.47370 0.21104 -0.02724 0.24367 -0.31173 0.42482 -0.24038 -0.56430 0.12676 0.08851 0.22666 -0.23243 0.39179 -0.50550 -1.45491 -0.09730 -0.57939 0.95195 -2.57726 1.07906 -0.32953 0.08552 -0.01792 -0.07924 0.04009 0.23054 -0.12687 -0.01051 -0.02052 -0.04065 -0.03414 0.03027 -0.11092 0.06838 -0.00202 -0.13671 -0.13070 -0.00387 -0.01740 -0.01686 -0.02073 0.01285 -0.00058 -0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00006 -0.00042 -0.00033 -0.00026 0.00003 -0.00052 0.00014 0.00013 -0.00002 -0.00008 0.00003 0.00006 -0.00018 -0.00002 0.00001 0.00754 0.00557 0.00191 0.04205 0.03178 0.07980 -0.04427 -0.04897 -0.14925 -0.16876 -0.00040 0.07605 0.00377 -0.06036 0.14205 -0.01873 0.00482 -0.00436 0.00094 -0.00232 0.03672 0.05852 -0.02332 -0.00134 -0.02036 0.09029 -0.00671 0.03540 0.05211 0.10628 -0.08105 0.07187 -0.03543 -0.04455 0.06336 0.09288 -0.00463 0.08762 -0.00242 -0.11038 -0.02106 -0.13298 0.00187 0.11059 -0.12163 0.03716 -0.03347 -0.08576 -0.20579 0.01425 0.04126 -0.01256 0.01419 -0.06942 0.02970 0.19493 0.14402 -0.06071 0.02110 0.26970 -0.13709 0.08800 -0.39061 -1.08189 -0.83143 -0.24385 0.03845 -0.13277 -0.00418 -0.00075 0.02302 -0.01869 -0.00757 -0.02159 0.00001 0.01619 0.01339 0.05085 -0.00224 0.02096 0.02415 0.00785 0.00055 0.00546 -0.00514 0.00943 -0.00033 0.00387 -0.00001 -0.00001 0.00007 0.00004 0.00004 0.00005 0.00172 0.00418 -0.00020 -0.00043 0.00108 -0.00007 -0.00114 0.00043 -0.00018 0.00028 -0.00042 0.00233 0.00057 0.00106 -0.00305 -0.01956 -0.01094 -0.01043 0.00064 -0.02089 -0.01687 -0.02520 -0.07581 -0.08806 0.00073 0.01776 -0.02594 -0.01755 0.07201 -0.01962 -0.11953 -0.01671 -0.01249 -0.03631 0.07373 0.15641 -0.01736 0.02165 -0.06928 0.26627 -0.03911 0.18588 0.62270 0.38277 -1.34515 1.04390 -1.20421 -0.28323 0.46813 1.03653 0.38927 1.50074 0.34397 -0.03240 -0.30349 -0.28296 -0.37837 0.14280 -0.45211 -0.12599 0.01987 0.06170 0.09285 0.21868 -0.42429 -0.16119 -0.60699 0.03865 -0.39498 0.47637 0.37343 0.67896 0.84318 -0.73265 0.45138 -1.00209 1.17252 2.53975 0.63162 0.52964 -0.02740 0.03526 -0.10321 -0.11542 -0.20051 0.12280 0.02823 -0.00968 -0.04108 -0.02644 0.01068 -0.07935 0.03421 0.01816 -0.14090 -0.13692 -0.00027 0.00401 -0.00716 -0.01458 0.00681 0.00352 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 99 100 101 102 103 104 105 106 107 108 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74390 1.22393 0.97468 1.01193 1.09799 0.90707 1.79000 1.79562 1.80238 0.22834 0.22743 0.22711 0.75839 0.83531 0.92151 0.72627 0.80153 0.95877 0.74387 1.22396 0.97498 1.00997 1.10208 0.90144 1.79001 1.79763 1.80006 0.22764 0.22684 0.22737 0.76819 0.86722 0.89020 0.64145 0.80427 0.91767 0.74096 1.22749 0.97520 1.00690 1.15948 0.48654 1.79913 1.79939 1.80093 0.20825 0.20867 0.20697 0.74019 0.73335 0.76363 0.51928 0.47091 0.24125 1.13262 0.85896 0.96738 1.01933 1.22413 1.12125 1.03441 0.44542 0.35866 0.30976 1.13262 0.85896 0.96706 1.01728 1.21923 1.17344 0.98832 0.44575 0.39799 0.27512 1.13262 0.85901 0.99166 0.85139 1.31197 1.07658 0.96259 0.39122 0.16778 0.32291 1.17412 0.81405 0.72983 0.72424 0.82329 0.92971 1.00605 0.01445 0.15084 0.23796 1.17460 0.81400 0.80258 0.40855 0.87132 0.88186 0.73129 0.07001 0.05897 0.17631 0.49557 0.18003 0.49607 0.18331 2.2328 -4.6190 -0.1192 5.1318 -72.0281 -69.3716 -70.5721 -0.9878 0.5706 0.3430 -1.3708 1.2857 0.0851 -0.9878 0.5706 0.3430 27.8838 41.2859 1.0016 8.6582 11.2102 0.1891 17.4823 8.2323 2.3499 0.0981 -1659.3906 -380.3274 -191.7463 -22.4119 -7.4504 -11.8379 -3.5649 -6.8310 -5.3353 -346.6277 -317.4207 -93.5694 -1.5324 -3.9935 5.1579 0 0 0 0 0 0 0 0 0 0 174.99059999999997 AuxInfo=1/0/N:7,8,2,6,4,5,3;1/E:(5,6);/CRV:2.3,4.1,5.1,6.1,7.3;/rA:10Cl0ClS3O1O1O1CC3HH/rB:;;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 5.810442 0.000000 2.429096 4.578925 0.000000 3.328046 5.197575 1.611920 0.000000 3.328472 5.201353 1.611731 2.821025 0.000000 5.334438 2.748389 3.172429 3.467166 3.477388 0.000000 3.190970 2.739691 1.959206 2.929165 2.928049 2.481972 0.000000 4.646149 1.895088 2.888057 3.482307 3.488055 1.218601 1.507332 0.000000 3.123817 2.968660 2.465548 3.781677 3.025892 3.190091 1.101454 2.183972 0.000000 3.114301 2.967552 2.465729 3.033205 3.779850 3.191593 1.101369 2.184425 1.813563 0.000000 1.8627082 0.5958195 0.5110439 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= 105 106 106 106 106 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 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 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= 2080 NPrTT= 9762 LenC2= 1816 LenP2D= 5827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 7.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1619.87035515004 -1619.14792586734 0.722429282700 -1620.07617111871 -0.928245251370 -1620.31472585523 -0.238554736515 -1620.31744242538 -0.002716570154 -1620.41358889793 -0.096146472552 -1620.41904308572 -0.005454187785 -1620.42103420603 -0.001991120316 -1620.42127364828 -0.000239442251 -1620.42129838749 -0.000024739207 -1620.42129955525 -0.000001167760 -1620.42145327033 -0.000153715084 -1620.42145322303 0.000000047300 -1620.42145303670 0.000000186333 -1620.42145342473 -0.000000388028 -1620.42145344364 -0.000000018913 -1620.42145344591 -0.000000002263 -1620.42145344603 -0.000000000121 -1620.42145344606 -0.000000000029 -1620.42145344607 -0.000000000012 -1620.42145344605 0.000000000016 -1620.42145345 21 1.617339538429e+03 -5.140013654157e+03 1.252906088095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312001. IVT= 54858 IEndB= 54858 NGot= 939524096 MDV= 922143798 LenX= 922143798 LenY= 922131693 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78449760e-01 -1.81727308e+00 -4.68999195e-02 1 2 3 4 5 6 7 8 9 10 17 17 16 8 8 8 6 6 1 1 -0.072494685 -0.076978375 -0.011313857 0.037014327 -0.022177320 0.000059713 0.040580109 -0.046095579 -0.003476879 -0.001596526 0.096081273 -0.141076794 -0.015657536 0.067550695 0.157106386 0.009302962 0.007384651 0.000612065 0.036788168 -0.039656005 -0.002785438 -0.034613308 0.027092298 0.000807673 0.000065588 -0.006378640 0.002867493 0.000610900 -0.006822999 -0.002800361 0.157106386 0.051863207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.51474125923 -1620.51475373291 -0.000012473677 -1620.51474934005 0.000004392865 -1620.51475392634 -0.000004586290 -1620.51475394666 -0.000000020321 -1620.51475402581 -0.000000079150 -1620.51475404770 -0.000000021894 -1620.51475404826 -0.000000000554 -1620.51475404853 -0.000000000277 -1620.51475404851 0.000000000025 -1620.51475405 10 1.615620702385e+03 -5.032649620412e+03 1.200761941083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312001. IVT= 54858 IEndB= 54858 NGot= 939524096 MDV= 922143798 LenX= 922143798 LenY= 922131693 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= 5886 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 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 -100.754688 -100.720046 -88.351944 -18.870987 -18.844110 -18.844108 -10.114628 -10.036934 -9.233051 -9.197215 -7.943841 -7.057878 -7.046293 -7.045053 -7.023142 -7.009913 -7.009580 -5.964204 -5.961938 -5.960397 -1.077774 -1.040076 -0.955674 -0.831551 -0.787274 -0.750325 -0.663547 -0.569243 -0.515028 -0.513263 -0.489221 -0.461861 -0.457961 -0.450866 -0.423472 -0.335066 -0.326827 -0.321832 -0.316564 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0.86847 -0.44771 0.00712 -0.01779 -0.10245 -0.15940 -0.01245 0.10594 -0.03208 0.07884 -0.01255 -0.02392 0.03523 -0.07888 0.03937 -0.00592 -0.14898 -0.12133 -0.00929 -0.01105 -0.00540 -0.01396 0.00775 -0.00123 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 99 100 101 102 103 104 105 106 107 108 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74389 1.22396 0.97463 1.01284 1.09066 0.93802 1.79556 1.78776 1.80208 0.22921 0.23031 0.22847 0.81468 0.70793 0.90294 0.90794 0.76400 1.02185 0.74389 1.22394 0.97516 1.01076 1.09879 0.91693 1.79030 1.79551 1.80033 0.22855 0.22774 0.22794 0.76045 0.83148 0.88703 0.72518 0.81084 0.95154 0.74111 1.22728 0.97836 1.00581 1.16623 0.59093 1.79746 1.79660 1.79560 0.21033 0.21021 0.20796 0.69142 0.68035 0.69641 0.56020 0.49040 0.21584 1.13295 0.85878 0.99361 1.01579 1.18655 1.10644 0.93861 0.46908 0.40526 0.32791 1.13295 0.85878 0.99357 1.01578 1.18565 1.14818 0.89796 0.46846 0.42725 0.30658 1.13264 0.85897 0.99706 0.84409 1.28378 1.08163 0.97924 0.37647 0.16313 0.32547 1.17442 0.81401 0.73740 0.76490 0.74538 0.87930 1.00560 0.04212 0.16211 0.24675 1.17477 0.81392 0.79978 0.45698 0.84688 0.86550 0.69710 0.06671 0.06355 0.16546 0.49087 0.16872 0.49089 0.16867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl S O O O C C H H -0.176725 -0.006346 0.937488 -0.434978 -0.435165 -0.042485 -0.571991 0.049354 0.340405 0.340443 0.00000 8.79482771e-01 -1.15245610e+00 -5.25400813e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2354 -2.9293 -0.1335 3.6872 -77.3769 -71.0090 -70.3649 -1.9552 -0.1233 -0.1049 -4.4599 1.9079 2.5520 -1.9552 -0.1233 -0.1049 26.6786 55.9098 -0.7846 11.3386 22.3715 -0.1025 17.3915 13.0773 0.6556 -0.2611 -1832.5278 -546.7277 -214.5500 -32.7134 -9.2919 -13.3307 -8.6867 -6.4201 -9.0797 -403.3917 -345.1680 -127.4853 -3.4407 -3.8332 4.6260 0 -1620.514754 5.75E-9 3.759E-5 -3.3158611,1.4184834,1.8973777,-1.4536084,-0.0916661,-0.0779634 C01 [X(C2H2Cl2O3S1)] 0.8794828 -1.1524561 -0.0525401 @ 0.000011212 -0.000000277 -0.000003924 0.000069318 -0.000047743 0.000001466 0.000051240 -0.000057415 -0.000037286 -0.000004245 -0.000008529 0.000017207 0.000005700 0.000008544 0.000017854 0.000006192 -0.000010871 -0.000003060 -0.000112595 0.000045057 0.000021600 -0.000060898 0.000083365 0.000006673 0.000013990 -0.000013226 -0.000008972 0.000020085 0.000001094 -0.000011558 174.99059999999997 AuxInfo=1/0/N:7,8,2,6,4,5,3;1/E:(5,6);/CRV:2.3,4.1,5.1,6.1,7.3;/rA:10Cl0ClS3O1O1O1CC3HH/rB:;;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000077642 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H2Cl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.99059999999997 0 1 AuxInfo=1/0/N:7,8,2,6,4,5,3;1/E:(5,6);/CRV:2.3,4.1,5.1,6.1,7.3;/rA:10Cl0ClS3O1O1O1CC3HH/rB:;;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12852.inp" -scrdir="/scratch/" chk=000077642-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 000077642 1 2 3 4 5 6 7 8 9 10 35 35 32 16 16 16 12 12 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 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 (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| 0.000114 0.000046 0.012309 0.004777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.955823e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.7522376942 108 236 108 44 44 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 0 174.99059999999997 AuxInfo=1/0/N:7,8,2,6,4,5,3;1/E:(5,6);/CRV:2.3,4.1,5.1,6.1,7.3;/rA:10Cl0ClS3O1O1O1CC3HH/rB:;;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; 0.000000 5.810442 0.000000 2.429096 4.578925 0.000000 3.328046 5.197575 1.611920 0.000000 3.328472 5.201352 1.611731 2.821025 0.000000 5.334438 2.748388 3.172429 3.467166 3.477388 0.000000 3.190969 2.739691 1.959206 2.929165 2.928049 2.481972 0.000000 4.646149 1.895088 2.888057 3.482307 3.488055 1.218600 1.507333 0.000000 3.123816 2.968660 2.465548 3.781677 3.025892 3.190091 1.101454 2.183972 0.000000 3.114301 2.967553 2.465729 3.033206 3.779850 3.191594 1.101369 2.184425 1.813563 0.000000 C2H2Cl2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 174.99059999999997 AuxInfo=1/0/N:7,8,2,6,4,5,3;1/E:(5,6);/CRV:2.3,4.1,5.1,6.1,7.3;/rA:10Cl0ClS3O1O1O1CC3HH/rB:;;s3;s3;;s3;s2s6s7;s7;s7;/rC:;;;;;;;;;; 1.8627081 0.5958195 0.5110439 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= 2080 NPrTT= 9762 LenC2= 1816 LenP2D= 5827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 7.28D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1619.97302335271 -1620.03752718573 -0.064503833014 -1620.08676281473 -0.049235629001 -1619.26264846700 0.824114347724 -1620.47926202379 -1.216613556785 -1620.43641513483 0.042846888956 -1620.37831956764 0.058095567189 -1620.50531278617 -0.126993218527 -1620.51378657451 -0.008473788335 -1620.51468524945 -0.000898674947 -1620.51477391043 -0.000088660973 -1620.51477795091 -0.000004040483 -1620.51477917255 -0.000001221643 -1620.51474991106 0.000029261496 -1620.51474923226 0.000000678798 -1620.51474950171 -0.000000269451 -1620.51475002118 -0.000000519474 -1620.51475006269 -0.000000041508 -1620.51475006410 -0.000000001413 -1620.51475006463 -0.000000000525 -1620.51475006483 -0.000000000198 -1620.51475006487 -0.000000000040 -1620.51475006488 -0.000000000016 -1620.51475006 23 1.615620745269e+03 -5.032649694127e+03 1.200761961099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312173. IVT= 55030 IEndB= 55030 NGot= 939524096 MDV= 922143626 LenX= 922143626 LenY= 922131521 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= 5886 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18259596. 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= 5886 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= 8.53D-15 3.03D-09 XBig12= 4.86D+02 1.68D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.53D-15 3.03D-09 XBig12= 3.54D+02 6.31D+00. 30 vectors produced by pass 2 Test12= 8.53D-15 3.03D-09 XBig12= 3.05D+00 6.30D-01. 30 vectors produced by pass 3 Test12= 8.53D-15 3.03D-09 XBig12= 1.16D-02 1.66D-02. 29 vectors produced by pass 4 Test12= 8.53D-15 3.03D-09 XBig12= 1.09D-05 5.55D-04. 11 vectors produced by pass 5 Test12= 8.53D-15 3.03D-09 XBig12= 4.19D-09 1.08D-05. 3 vectors produced by pass 6 Test12= 8.53D-15 3.03D-09 XBig12= 1.06D-12 2.80D-07. 1 vectors produced by pass 7 Test12= 8.53D-15 3.03D-09 XBig12= 6.39D-16 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 164 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.661 3.097 87.942 0.026 -0.008 54.267 242.348 45.251 317.286 0.057 -0.006 192.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT165.700S 2017-06-17T23:23:27.000+02:00 -100.75469 -100.72005 -88.35194 -18.87099 -18.84411 -18.84411 -10.11463 -10.03693 -9.23305 -9.19722 -7.94384 -7.05788 -7.04629 -7.04505 -7.02314 -7.00991 -7.00958 -5.96420 -5.96194 -5.96039 -1.07777 -1.04008 -0.95567 -0.83155 -0.78727 -0.75033 -0.66355 -0.56924 -0.51503 -0.51326 -0.48922 -0.46186 -0.45796 -0.45087 -0.42347 -0.33507 -0.32683 -0.32183 -0.31656 -0.31214 -0.30775 -0.30411 -0.29350 -0.28782 -0.21859 -0.14711 -0.12903 -0.09663 -0.05727 -0.03297 0.04146 0.10025 0.11701 0.14868 0.21111 0.21760 0.25867 0.27689 0.28969 0.37207 0.41626 0.44323 0.46661 0.48798 0.55591 0.56341 0.56952 0.58931 0.60402 0.60886 0.64835 0.64892 0.67889 0.69042 0.69756 0.70170 0.72388 0.75470 0.77658 0.79459 0.80385 0.82461 0.95441 1.01262 1.12062 1.26767 1.37686 1.52649 4.98746 4.98845 5.03983 5.82423 5.84685 5.84909 5.85250 5.86010 5.89570 7.14076 8.51797 8.65242 22.28781 22.48528 41.32085 41.34542 41.40276 191.35275 217.36957 217.52883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl S O O O C C H H -0.176729 -0.006348 0.937495 -0.434976 -0.435167 -0.042484 -0.571996 0.049352 0.340406 0.340446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl S O O O C C -0.176729 -0.006348 0.937495 -0.434976 -0.435167 -0.042484 0.108856 0.049352 0.00000 8.71691341e-01 -1.15950397e+00 5.56765281e-03 1.12660740e+02 3.09717257e+00 8.79422151e+01 2.62864701e-02 -8.29843069e-03 5.42668701e+01 -10.6808 -6.5984 -3.4700 0.0031 0.0032 0.0038 37.3763 50.5729 76.1131 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 37.2825 50.5068 76.1084 151.6260 163.8743 193.9480 225.7838 233.8788 360.6842 396.0869 404.8100 457.2323 559.7464 701.4347 838.5679 859.2408 945.1360 981.4177 1134.5549 1224.7968 1363.3437 1766.8249 3061.9402 3151.5561 11.2979 5.7055 21.3283 14.5787 11.3608 14.8644 3.9422 23.4064 12.1727 17.5000 26.3180 3.2732 7.9799 8.9905 17.6059 2.0384 4.4308 7.4045 1.1342 1.2824 1.0944 11.9636 1.0571 1.1089 0.0093 0.0086 0.0728 0.1975 0.1798 0.3294 0.1184 0.7543 0.9330 1.6176 2.5410 0.4032 1.4731 2.6062 7.2943 0.8867 2.3320 4.2020 0.8601 1.1335 1.1985 22.0039 5.8391 6.4891 2.6490 7.5646 2.7087 2.3272 2.9107 0.6591 0.3190 0.4247 51.2735 23.7486 140.3183 0.0266 9.4926 58.3569 51.3489 0.0563 123.2516 61.8628 2.7584 0.6304 35.2133 177.6032 11.0342 12.6292 17 17 16 8 8 8 6 6 1 1 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 0.02 -0.20 0.19 0.15 0.20 -0.19 0.15 0.00 0.00 -0.45 0.00 0.00 -0.28 0.00 0.00 -0.21 0.05 -0.18 -0.40 -0.05 0.17 -0.40 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.10 -0.19 0.00 -0.08 0.19 0.00 -0.08 0.00 0.00 0.32 0.00 0.00 -0.31 0.00 0.00 0.05 -0.07 -0.28 -0.51 0.07 0.27 -0.51 0.45 -0.24 0.00 -0.22 -0.28 0.00 -0.11 0.20 0.00 -0.28 0.19 0.01 -0.27 0.19 -0.01 0.30 0.05 0.00 -0.06 0.26 -0.01 0.04 0.08 0.00 -0.12 0.25 -0.02 -0.12 0.26 0.00 0.25 -0.05 0.00 -0.21 0.07 0.00 0.09 0.06 0.00 0.31 0.12 0.01 0.32 0.13 0.00 -0.50 -0.11 0.00 -0.22 -0.19 0.00 -0.28 -0.15 0.00 -0.26 -0.19 0.00 -0.26 -0.19 0.00 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 -0.10 0.43 0.27 -0.01 -0.42 -0.26 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.23 0.00 0.00 -0.08 -0.01 -0.21 -0.38 0.00 0.20 -0.38 0.12 0.10 0.00 0.35 0.04 0.00 -0.07 0.13 0.00 -0.30 0.14 0.04 -0.30 0.14 -0.04 -0.22 -0.34 0.00 -0.06 -0.27 0.00 0.00 -0.37 0.00 -0.26 -0.22 0.01 -0.26 -0.23 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.10 0.20 -0.03 0.11 -0.20 -0.03 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 0.05 -0.11 0.41 0.48 0.11 -0.40 0.49 0.32 0.49 0.00 -0.17 -0.01 0.00 0.12 -0.10 0.00 -0.22 -0.46 -0.14 -0.22 -0.46 0.14 -0.11 0.05 0.00 0.02 0.00 0.00 -0.04 0.04 0.00 0.07 -0.02 0.00 0.07 -0.02 0.01 0.00 0.06 0.00 -0.08 -0.08 0.00 0.17 -0.25 0.00 -0.15 0.22 0.34 -0.15 0.22 -0.34 -0.18 0.15 0.00 0.29 -0.15 0.00 0.06 0.12 0.00 0.38 -0.15 0.01 0.38 -0.15 -0.01 0.05 0.06 0.00 -0.23 0.35 0.00 -0.02 -0.17 0.00 -0.01 0.07 0.16 -0.01 0.07 -0.16 0.58 -0.36 0.00 -0.16 -0.14 0.00 0.01 -0.30 0.00 -0.19 -0.16 -0.01 -0.19 -0.16 0.01 -0.21 -0.21 0.00 -0.21 0.12 0.00 0.63 0.34 0.00 -0.27 -0.08 -0.16 -0.27 -0.08 0.16 -0.04 -0.13 0.00 0.17 -0.08 0.00 0.18 -0.18 0.00 -0.06 -0.06 -0.01 -0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 -0.40 0.25 0.49 0.31 -0.25 -0.49 0.32 0.01 0.00 0.00 -0.11 0.04 0.00 -0.19 0.09 0.00 0.03 0.02 -0.13 0.03 0.02 0.12 0.00 0.01 0.00 0.48 -0.39 0.00 0.17 -0.01 0.00 0.41 -0.27 0.07 0.41 -0.27 -0.07 0.00 -0.01 0.00 0.07 -0.03 0.00 0.08 0.04 0.00 -0.04 0.02 -0.04 -0.04 0.01 0.04 0.24 0.18 0.00 -0.15 -0.47 0.00 -0.49 0.26 0.00 -0.01 -0.41 0.06 -0.01 -0.41 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 0.37 0.00 0.08 -0.33 0.54 0.08 -0.33 -0.54 0.02 0.04 0.00 0.05 -0.10 0.00 -0.01 0.02 0.00 -0.14 -0.02 0.03 -0.14 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.05 0.07 -0.02 0.05 0.07 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 0.15 -0.20 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