Gaussian 09 GINC-KIMIK2160 CBGUSER 000110807 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.16089999999997 0 1 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24819.inp" -scrdir="/scratch/" chk=000110807.chk nprocshared=12 mem=21GB #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 000110807 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 5 5 5 6 6 5 11 6 12 7 13 7 6 7 8 9 10 1.8302 1.3414 1.8206 1.341 1.3607 0.9809 1.2239 1.5309 1.5202 1.0948 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 6 7 1 1 1 6 6 7 2 2 2 5 5 9 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 13 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 96.6813 96.4844 111.8324 112.0891 108.9819 107.1672 109.4796 110.6559 108.3673 113.0248 108.4248 107.3246 110.5545 110.3868 106.8825 122.3854 111.6236 125.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 11 11 11 12 12 12 13 13 1 1 1 7 7 7 8 8 8 1 1 6 6 8 8 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 7 8 5 9 10 4 5 2 9 10 2 9 10 2 9 10 3 4 3 4 3 4 -58.7379 62.6064 179.6731 179.6313 -57.4342 57.689 -0.5695 -179.1756 63.8217 -57.9222 -175.9715 -57.2359 -178.9798 62.9709 -176.6126 61.6435 -56.4058 173.8255 -4.72 -63.2532 118.2013 57.5239 -121.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 63 100 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1851 LenP2D= 6322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.73D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00393 0.00609 0.01245 0.02205 0.04061 0.04508 0.05170 0.05509 0.05727 0.08114 0.11062 0.13939 0.15694 0.15983 0.17174 0.18216 0.20279 0.21718 0.22945 0.24201 0.25091 0.25799 0.26168 0.28523 0.31187 0.31711 0.34175 0.34366 0.34709 0.46509 0.51214 0.92643 RFO step: Lambda=-1.75077224D-07. 1 2 3 0.00145661 0.00000170 0.00000000 0.00000166 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.58387 2.62745 3.56577 2.62807 2.63349 1.88092 2.35972 2.92105 2.89213 2.08879 2.08137 2.08239 1.64780 1.63923 1.91538 1.94963 1.93950 1.85543 1.94916 1.89113 1.87424 1.97952 1.90367 1.83626 1.91619 1.91641 1.90959 2.14214 1.91718 2.22377 -2.04483 0.14474 2.17873 -0.99000 1.15139 -3.08478 -0.04512 3.11067 1.17880 -0.95565 -3.05579 -1.00541 -3.13987 1.04317 -3.06626 1.08247 -1.01767 3.05313 -0.07342 -1.04022 2.11641 1.03071 -2.09584 0.00008 -0.00003 -0.00006 0.00001 -0.00010 -0.00002 0.00000 -0.00004 0.00006 0.00002 0.00002 0.00002 0.00006 -0.00005 0.00004 0.00007 -0.00005 -0.00001 0.00002 -0.00008 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00006 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00007 0.00004 0.00001 -0.00002 0.00006 -0.00017 -0.00018 -0.00005 0.00006 -0.00001 -0.00008 0.00000 -0.00009 -0.00003 -0.00003 -0.00001 0.00008 0.00002 0.00002 0.00013 -0.00001 -0.00008 -0.00010 -0.00007 0.00013 0.00002 0.00007 0.00010 -0.00013 -0.00012 0.00008 -0.00010 -0.00003 0.00012 0.00058 0.00054 0.00065 0.00018 0.00007 0.00025 0.00006 -0.00037 0.00032 0.00031 0.00037 0.00031 0.00030 0.00036 0.00025 0.00023 0.00030 0.00012 -0.00034 0.00021 -0.00025 0.00015 -0.00031 0.00034 0.00011 -0.00006 0.00023 -0.00038 -0.00002 0.00012 -0.00022 0.00029 0.00012 0.00008 0.00006 0.00022 -0.00044 0.00028 0.00042 -0.00008 -0.00007 0.00047 -0.00068 -0.00013 -0.00011 -0.00013 0.00005 0.00010 0.00003 0.00007 -0.00013 0.00013 0.00001 -0.00334 -0.00247 -0.00271 0.00206 0.00202 0.00206 0.00055 0.00054 -0.00106 -0.00089 -0.00105 -0.00163 -0.00146 -0.00162 -0.00133 -0.00116 -0.00132 0.00225 0.00224 0.00309 0.00308 0.00246 0.00245 0.00040 -0.00007 -0.00024 0.00018 -0.00031 -0.00003 0.00004 -0.00022 0.00020 0.00009 0.00005 0.00005 0.00030 -0.00042 0.00029 0.00055 -0.00009 -0.00016 0.00037 -0.00075 0.00001 -0.00009 -0.00005 0.00014 -0.00004 -0.00009 0.00015 -0.00023 0.00010 0.00013 -0.00276 -0.00194 -0.00206 0.00224 0.00209 0.00231 0.00061 0.00016 -0.00074 -0.00059 -0.00069 -0.00132 -0.00116 -0.00126 -0.00108 -0.00092 -0.00102 0.00237 0.00190 0.00330 0.00283 0.00260 0.00214 3.58427 2.62738 3.56553 2.62824 2.63318 1.88089 2.35976 2.92083 2.89233 2.08888 2.08142 2.08244 1.64810 1.63881 1.91567 1.95018 1.93940 1.85528 1.94953 1.89038 1.87425 1.97943 1.90362 1.83640 1.91615 1.91632 1.90974 2.14191 1.91728 2.22390 -2.04759 0.14280 2.17667 -0.98776 1.15348 -3.08247 -0.04451 3.11084 1.17806 -0.95624 -3.05648 -1.00674 -3.14103 1.04191 -3.06734 1.08155 -1.01869 3.05551 -0.07151 -1.03692 2.11924 1.03331 -2.09371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000036 0.003406 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.396999e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 5 5 5 6 6 5 11 6 12 7 13 7 6 7 8 9 10 1.8965 1.3904 1.8869 1.3907 1.3936 0.9953 1.2487 1.5458 1.5304 1.1053 1.1014 1.102 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 9 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 13 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 94.4122 93.9211 109.743 111.7056 111.125 106.3085 111.6786 108.3539 107.3863 113.418 109.0723 105.2097 109.7896 109.8021 109.4116 122.7356 109.8461 127.4126 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 11 11 11 12 12 12 13 13 1 1 1 7 7 7 8 8 8 1 1 6 6 8 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 7 8 5 9 10 4 5 2 9 10 2 9 10 2 9 10 3 4 3 4 3 -117.1601 8.2928 124.8323 -56.7227 65.9699 -176.7449 -2.5853 178.2284 67.5405 -54.7549 -175.0841 -57.606 -179.9013 59.7695 -175.6838 62.0208 -58.3084 174.9317 -4.2066 -59.6004 121.2614 59.0553 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.430520 0.000000 3.974498 3.677555 0.000000 2.931462 3.627299 2.265718 0.000000 1.830215 2.799723 2.384726 2.448397 0.000000 2.792973 1.820569 2.907136 3.460591 1.530918 0.000000 2.733219 3.134380 1.360713 1.223905 1.520153 2.491326 0.000000 2.393994 3.767840 2.620866 3.130336 1.094829 2.173674 2.135037 0.000000 2.976645 2.403240 3.908385 4.387003 2.172957 1.095575 3.451748 2.530164 0.000000 3.764087 2.387917 2.627249 3.875964 2.170722 1.095419 2.761238 2.494770 1.759908 0.000000 1.341372 2.739604 4.150106 2.778089 2.391699 2.896448 2.869332 3.315086 3.246590 3.912297 0.000000 4.518979 1.341034 4.501512 4.883192 3.758230 2.379975 4.240877 4.549014 2.596013 2.580929 3.946666 0.000000 4.680683 4.280885 0.980897 2.384233 3.259411 3.797209 1.951011 3.529238 4.836526 3.500025 4.725603 5.127570 0.000000 1.8465464 1.6392073 1.1203745 -9.96770 -9.94590 -7.69421 -7.68320 -5.71756 -5.71235 -5.70651 -5.70212 -5.70145 -5.69112 -1.04771 -0.96014 -0.79094 -0.71794 -0.65608 -0.60664 -0.54842 -0.48546 -0.44406 -0.43157 -0.41007 -0.39491 -0.38464 -0.35843 -0.34784 -0.30233 -0.29674 -0.29061 -0.24436 -0.21341 -0.20527 -0.05725 -0.00718 0.00669 0.02190 0.04362 0.05184 0.10069 0.12580 0.15193 0.15999 0.17368 0.19507 0.24314 0.27417 0.29085 0.29985 0.31384 0.35472 0.36628 0.40154 0.42292 0.48523 0.48946 0.49699 0.52226 0.54771 0.56509 0.57883 0.59871 0.62159 0.66558 0.68550 0.69942 0.77314 0.79070 0.81400 0.85038 0.89110 0.91463 0.93669 1.00906 1.08661 1.10494 1.16613 1.22502 1.57391 1.66092 5.10492 5.12248 5.12970 5.15661 5.16941 5.22092 7.30446 7.36925 22.37454 22.53259 22.60957 41.44189 41.52077 191.53480 191.60133 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 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 -88.08969 -88.07882 -18.82329 -18.77415 -10.04830 -9.96770 -9.94590 -7.69421 -7.68320 -5.71756 -5.71235 -5.70651 -5.70212 -5.70145 -5.69112 -1.04771 -0.96014 -0.79094 -0.71794 -0.65608 -0.60664 -0.54842 -0.48546 -0.44406 -0.43157 -0.41007 -0.39491 -0.38464 -0.35843 -0.34784 -0.30233 -0.29674 -0.29061 -0.24436 -0.21341 -0.20527 -0.05725 -0.00718 0.00669 0.02190 0.04362 0.05184 0.10069 0.12580 0.15193 0.15999 0.17368 0.19507 0.24314 0.27417 0.29085 0.29985 0.31384 0.35472 0.36628 0.40154 0.42292 0.48523 0.48946 0.49699 0.52226 0.54771 0.56509 0.57883 0.59871 0.62159 0.66558 0.68550 0.69942 0.77314 0.79070 0.81400 0.85038 0.89110 0.91463 0.93669 1.00906 1.08661 1.10494 1.16613 1.22502 1.57391 1.66092 5.10492 5.12248 5.12970 5.15661 5.16941 5.22092 7.30446 7.36925 22.37454 22.53259 22.60957 41.44189 41.52077 191.53480 191.60133 -0.00001 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.11460 0.00000 0.00000 0.00013 0.00000 0.00195 0.00006 0.00052 0.00078 0.01146 -0.01446 0.02249 0.00387 -0.00990 0.00316 0.00373 -0.00124 -0.00312 -0.00064 0.00542 -0.00221 0.00195 -0.00233 0.01265 -0.00193 -0.00095 0.00032 -0.00061 -0.00006 -0.00043 0.00957 -0.00135 -0.00152 0.01165 0.00276 0.00199 0.00145 -0.00267 -0.00059 -0.00026 0.00072 0.00292 0.00538 0.00306 -0.00153 -0.00149 -0.00563 -0.00077 0.00494 -0.00703 0.00517 -0.00968 -0.00054 -0.00642 -0.01004 -0.00329 -0.00420 0.00156 0.00211 0.00833 -0.00606 -0.01153 0.00419 0.00472 -0.01089 0.00967 -0.00141 -0.00007 -0.00082 0.00767 0.00165 0.00171 -0.00440 0.00319 -0.00085 -0.00009 -0.00103 -0.00020 -0.00443 0.00199 -0.00219 0.03815 0.10171 -0.00058 -0.00024 0.00029 -0.00033 -0.00003 -0.51663 -1.43000 -0.00001 0.67075 0.00000 0.00000 0.00001 0.00000 0.00001 0.00015 -0.32335 0.00000 0.00000 0.00036 0.00000 0.00556 0.00017 0.00155 0.00233 0.03425 -0.04330 0.06742 0.01160 -0.02976 0.00953 0.01128 -0.00378 -0.00936 -0.00190 0.01633 -0.00665 0.00590 -0.00705 0.03823 -0.00582 -0.00285 0.00101 -0.00181 -0.00025 -0.00114 0.02914 -0.00407 -0.00466 0.03548 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0.00672 -0.08469 -0.00552 0.05349 -0.00579 -0.02380 0.00655 0.02675 -0.04794 0.29145 0.52811 0.35526 1.16933 -0.33211 0.24079 0.09848 -0.64973 -0.00240 -0.27292 0.77182 -0.26035 -0.22332 -0.02491 -0.20227 0.29115 -0.54587 0.33327 0.62445 0.02281 -0.05605 0.13472 0.00613 -0.07085 -0.05324 0.11060 -0.28487 -0.20014 -0.00396 0.01725 -0.11470 -0.28870 -0.05275 -1.53857 -0.33360 -0.22672 1.13211 -0.39639 -0.97714 -0.34950 -0.00121 0.05463 -0.70928 -0.28081 0.29691 -0.27635 0.03496 -0.01002 0.00906 -0.05166 -0.04014 -0.03725 -0.01838 -0.10199 -0.00515 -0.05717 -0.05951 -0.00523 0.00354 -0.00434 -0.02003 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74100 1.22743 0.97640 1.00974 1.07194 0.86439 1.80968 1.79474 1.79373 0.20938 0.21220 0.21094 0.84341 0.64662 0.65235 0.90321 0.51945 0.44168 0.74099 1.22745 0.97608 1.01040 1.06517 0.89007 1.80204 1.80191 1.79443 0.21041 0.21046 0.21184 0.74844 0.74644 0.64745 0.71879 0.71783 0.47109 1.13228 0.85947 0.95007 0.86689 1.11738 1.13163 1.23074 0.32422 0.33911 0.44903 1.13251 0.85916 0.97898 0.83259 1.17076 1.17186 1.04836 0.36983 0.37200 0.25391 1.17428 0.81410 0.71144 0.74288 0.86463 0.84305 0.93776 0.11430 0.07829 0.31717 1.17425 0.81423 0.71524 0.76472 0.91864 0.92122 0.83874 0.24222 0.22167 0.08880 1.17459 0.81398 0.80815 0.18028 0.84991 0.77803 0.82850 0.10901 0.09518 0.11038 0.50777 0.16499 0.51137 0.18673 0.51135 0.19278 0.50821 0.36325 0.51376 0.37192 0.47542 0.13647 0.6155 3.1105 2.0976 3.8019 -50.9547 -58.0190 -57.5144 0.0748 -1.0875 -0.3607 4.5413 -2.5229 -2.0184 0.0748 -1.0875 -0.3607 -74.1633 32.3961 24.3967 -19.7483 31.1743 8.2851 -16.8115 0.9822 0.2361 7.1098 -603.6325 -596.0779 -243.2655 -10.7396 34.4022 -6.3425 32.4434 36.2525 21.9716 -173.0448 -159.4569 -134.6672 -1.3756 1.7504 -3.3871 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.571307 0.000000 4.085070 3.737109 0.000000 3.074075 3.807565 2.320216 0.000000 1.896504 2.875457 2.394264 2.494735 0.000000 2.855599 1.886925 2.916219 3.564528 1.545751 0.000000 2.833927 3.250798 1.393584 1.248710 1.530447 2.545464 0.000000 2.448635 3.835471 2.618356 3.163298 1.105340 2.164979 2.138931 0.000000 2.989293 2.476247 3.915810 4.480083 2.180661 1.101413 3.494968 2.508480 0.000000 3.832336 2.421942 2.596136 3.944532 2.181223 1.101952 2.790177 2.484459 1.798378 0.000000 1.390385 3.768952 3.956213 2.214180 2.436312 3.526077 2.563467 3.175073 3.991439 4.401710 0.000000 2.788359 1.390713 4.410129 3.790993 2.918634 2.419394 3.501799 3.936983 2.704989 3.340617 2.988255 0.000000 4.798366 4.329517 0.995341 2.408163 3.271952 3.813701 1.967207 3.541237 4.854450 3.477325 4.416808 5.017971 0.000000 1.7400342 1.5730205 1.0617031 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1847 LenP2D= 6290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.02D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1063.83508472818 -1063.78825365741 0.046831070770 -1063.92450417778 -0.136250520367 -1063.85103896751 0.073465210271 -1063.96759501652 -0.116556049011 -1063.98240528795 -0.014810271434 -1063.98258224979 -0.000176961841 -1063.98263281882 -0.000050569023 -1063.98263370310 -0.000000884280 -1063.98270444389 -0.000070740797 -1063.98270457938 -0.000000135485 -1063.98270456818 0.000000011201 -1063.98270459238 -0.000000024202 -1063.98270459414 -0.000000001757 -1063.98270459430 -0.000000000160 -1063.98270459430 -0.000000000003 -1063.98270459430 -0.000000000006 -1063.98270459 17 1.061207640474e+03 -3.429067002917e+03 8.497807110532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737234. IVT= 49152 IEndB= 49152 NGot= 2818572288 MDV= 2806754611 LenX= 2806754611 LenY= 2806744566 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42173038e-01 1.22376321e+00 8.25268967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 8 8 6 6 6 1 1 1 1 1 1 0.005967128 -0.032382847 0.019050397 -0.008233469 -0.009098016 -0.035944470 0.001041938 0.020981196 0.022663894 -0.014510893 -0.014037272 -0.031236898 0.001931153 0.012596075 -0.011055016 0.003447964 0.007153800 0.032143444 0.004739371 -0.003848425 0.011291854 0.001929726 -0.000133086 0.005160705 0.001598421 -0.006286285 0.003292224 -0.006228755 0.002500190 0.004073657 0.003234499 0.006820880 -0.017686408 0.013376270 0.013318976 0.005314151 -0.008293353 0.002414813 -0.007067534 0.035944470 0.014139904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.99904164476 -1063.99908843368 -0.000046788924 -1063.99908836647 0.000000067217 -1063.99908912893 -0.000000762466 -1063.99906204353 0.000027085401 -1063.99906166548 0.000000378048 -1063.99906215530 -0.000000489815 -1063.99906216141 -0.000000006111 -1063.99906217188 -0.000000010469 -1063.99906217191 -0.000000000029 -1063.99906217192 -0.000000000018 -1063.99906217193 -0.000000000010 -1063.99906217 12 1.060651122902e+03 -3.408159453906e+03 8.395715392728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737234. IVT= 49152 IEndB= 49152 NGot= 2818572288 MDV= 2806754611 LenX= 2806754611 LenY= 2806744566 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= 4851 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 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 -88.093574 -88.082894 -18.836053 -18.795212 -10.067235 -9.975983 -9.950028 -7.695741 -7.684919 -5.718937 -5.714206 -5.707983 -5.704400 -5.703673 -5.693461 -1.044334 -0.964804 -0.778312 -0.698596 -0.656280 -0.604179 -0.543852 -0.478174 -0.448417 -0.441035 -0.407502 -0.384810 -0.380347 -0.364219 -0.336747 -0.310202 -0.301115 -0.297482 -0.261175 -0.220039 -0.208715 -0.077151 -0.026936 0.003344 0.015093 0.025959 0.033135 0.098794 0.116560 0.133106 0.155843 0.169827 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0.01880 -0.47053 0.18672 0.28987 0.06335 1.23865 0.27231 -0.01055 -0.59930 -0.15301 -0.03372 0.71240 -0.16575 0.22362 0.02968 0.07638 0.48160 -0.50230 0.50976 0.42078 0.33620 0.13422 0.00421 0.15849 0.10777 0.01404 0.08581 0.16458 -0.09790 0.07608 -0.06859 0.41513 0.17833 -0.41748 -0.65237 1.45732 0.94463 0.46374 -0.58287 -0.69405 -0.37679 -0.05167 0.01045 0.41519 -0.62571 0.27298 -0.26436 0.01276 0.05240 -0.00416 -0.01089 -0.04752 -0.05138 -0.04576 -0.08074 -0.00463 -0.05818 -0.06216 -0.00897 0.00394 -0.00810 -0.01614 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74103 1.22738 0.97712 1.00940 1.07089 0.89104 1.80176 1.79943 1.79508 0.21063 0.21170 0.21117 0.74063 0.70201 0.66147 0.74470 0.68930 0.53619 0.74103 1.22739 0.97700 1.00969 1.07172 0.88256 1.80652 1.79649 1.79323 0.21021 0.21114 0.21221 0.79733 0.67746 0.62822 0.87169 0.61921 0.48244 1.13236 0.85939 0.95435 0.88756 1.08025 1.16173 1.20529 0.29857 0.39178 0.43648 1.13256 0.85913 0.97950 0.85163 1.21209 1.11496 1.04358 0.40796 0.37417 0.24531 1.17438 0.81407 0.71292 0.74952 0.83990 0.84449 0.91630 0.10119 0.09987 0.26802 1.17436 0.81423 0.71667 0.77095 0.92053 0.87092 0.83944 0.26041 0.15516 0.12908 1.17469 0.81401 0.81015 0.20945 0.83987 0.74804 0.82557 0.09094 0.11529 0.09386 0.50409 0.18721 0.50852 0.20275 0.50617 0.19867 0.47964 0.36232 0.48503 0.39828 0.46954 0.13840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C H H H H H H -0.020945 -0.015544 -0.407755 -0.220882 -0.520647 -0.651746 0.278134 0.308707 0.288731 0.295165 0.158036 0.116692 0.392056 0.00000 -5.54256964e-01 1.48939240e-01 6.04008593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4088 0.3786 1.5352 2.1178 -54.7259 -62.0869 -56.1843 -4.5140 -0.6356 1.7818 2.9398 -4.4212 1.4814 -4.5140 -0.6356 1.7818 -120.2118 -27.4390 16.8410 -48.5068 -1.8612 2.8312 -20.3566 -10.4441 2.1041 8.2722 -704.9590 -673.0849 -233.6947 -79.3590 16.1978 -61.1227 32.8512 10.2867 7.0644 -248.9936 -158.6023 -142.5707 -1.6691 6.9982 -10.8592 0 -1063.9990622 3.786E-9 4.468E-5 2.1856422,-3.287039,1.1013968,-3.3560261,-0.4725816,1.3247103 C01 [X(C3H6O2S2)] -0.554257 0.1489392 0.6040086 @ -0.000024433 -0.000061904 -0.000061394 0.000001111 0.000005356 0.000059671 0.000043538 -0.000047409 -0.000118659 -0.000029147 0.000053172 -0.000015412 0.000073593 0.000118599 -0.000049210 -0.000055953 -0.000019256 0.000020980 -0.000070749 -0.000037194 0.000068075 0.000042629 0.000011889 0.000041185 0.000020759 -0.000012810 -0.000002749 -0.000018340 0.000010020 0.000005205 0.000022634 -0.000016977 0.000009085 -0.000009486 -0.000012998 0.000012458 0.000003844 0.000009514 0.000030766 132.16089999999997 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000110807 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6O2S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.16089999999997 0 1 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20316.inp" -scrdir="/scratch/" chk=000110807-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110807 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000074 0.029530 0.011542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.122824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.9377213811 98 216 98 36 36 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.571307 0.000000 4.085070 3.737109 0.000000 3.074074 3.807565 2.320217 0.000000 1.896504 2.875456 2.394264 2.494735 0.000000 2.855599 1.886925 2.916219 3.564528 1.545751 0.000000 2.833927 3.250798 1.393584 1.248709 1.530448 2.545465 0.000000 2.448635 3.835471 2.618356 3.163297 1.105340 2.164979 2.138931 0.000000 2.989293 2.476248 3.915810 4.480083 2.180661 1.101413 3.494968 2.508481 0.000000 3.832336 2.421942 2.596136 3.944532 2.181223 1.101952 2.790177 2.484460 1.798378 0.000000 1.390385 3.768952 3.956214 2.214180 2.436312 3.526078 2.563468 3.175073 3.991439 4.401711 0.000000 2.788359 1.390713 4.410129 3.790993 2.918634 2.419394 3.501799 3.936983 2.704989 3.340617 2.988255 0.000000 4.798366 4.329517 0.995341 2.408163 3.271952 3.813701 1.967207 3.541237 4.854450 3.477325 4.416809 5.017971 0.000000 C3H6O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:6,5,7,3,4,2,1/CRV:3.3,5.1/rA:13SSOO1CCC3HHHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;; 1.7400341 1.5730206 1.0617031 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= 1953 NPrTT= 9208 LenC2= 1847 LenP2D= 6290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.02D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1063.85635209078 -1063.79531182076 0.061040270019 -1063.93858984390 -0.143278023133 -1063.84373350700 0.094856336896 -1063.98590798094 -0.142174473937 -1063.99872448481 -0.012816503872 -1063.99905146873 -0.000326983919 -1063.99910643118 -0.000054962454 -1063.99911056278 -0.000004131602 -1063.99907261781 0.000037944972 -1063.99907266082 -0.000000043013 -1063.99907268792 -0.000000027093 -1063.99907273505 -0.000000047130 -1063.99907275892 -0.000000023871 -1063.99907275918 -0.000000000261 -1063.99907275920 -0.000000000018 -1063.99907275921 -0.000000000013 -1063.99907276 17 1.060651055708e+03 -3.408159120751e+03 8.395712709032e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737002. IVT= 48920 IEndB= 48920 NGot= 2818572288 MDV= 2806754843 LenX= 2806754843 LenY= 2806744798 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12711639. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.31D-15 2.38D-09 XBig12= 9.96D+01 4.26D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.31D-15 2.38D-09 XBig12= 2.35D+01 1.25D+00. 39 vectors produced by pass 2 Test12= 5.31D-15 2.38D-09 XBig12= 1.14D-01 8.69D-02. 39 vectors produced by pass 3 Test12= 5.31D-15 2.38D-09 XBig12= 5.74D-05 1.09D-03. 29 vectors produced by pass 4 Test12= 5.31D-15 2.38D-09 XBig12= 7.37D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 5.31D-15 2.38D-09 XBig12= 7.32D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 188 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.807 -0.852 76.850 0.395 -4.953 65.484 89.900 0.286 138.289 -2.377 -20.844 135.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.500S Wed Aug 9 19:40:35 2017 -88.09358 -88.08291 -18.83605 -18.79521 -10.06723 -9.97598 -9.95003 -7.69575 -7.68493 -5.71894 -5.71421 -5.70800 -5.70441 -5.70369 -5.69347 -1.04433 -0.96480 -0.77831 -0.69860 -0.65628 -0.60418 -0.54385 -0.47818 -0.44842 -0.44103 -0.40750 -0.38481 -0.38034 -0.36422 -0.33675 -0.31020 -0.30111 -0.29748 -0.26117 -0.22005 -0.20873 -0.07715 -0.02694 0.00334 0.01509 0.02595 0.03313 0.09880 0.11656 0.13311 0.15585 0.16983 0.17586 0.22858 0.28018 0.28156 0.29151 0.31142 0.35333 0.35950 0.39446 0.40901 0.46072 0.48489 0.49131 0.52978 0.54849 0.56221 0.57137 0.59025 0.60325 0.63461 0.68243 0.69720 0.74610 0.78282 0.79871 0.87444 0.90290 0.91367 0.96613 0.97750 1.05485 1.10547 1.15463 1.19836 1.55147 1.63869 5.11131 5.11487 5.12445 5.14558 5.14986 5.16774 7.32261 7.34916 22.34486 22.52432 22.59707 41.42273 41.49758 191.54951 191.57516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C H H H H H H -0.020957 -0.015620 -0.407762 -0.220894 -0.520640 -0.651582 0.278124 0.308726 0.288705 0.295125 0.158030 0.116694 0.392050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S O O C C C 0.137073 0.101074 -0.015712 -0.220894 -0.211914 -0.067751 0.278124 0.00000 4.46242362e-01 -3.97598239e-01 5.80536167e-01 6.08067780e+01 -8.52145447e-01 7.68497532e+01 3.94710806e-01 -4.95291605e+00 6.54837004e+01 -12.8941 -7.7023 -0.0021 -0.0020 -0.0014 12.2465 56.6991 84.2705 146.4028 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 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 56.5833 84.2460 146.3951 212.8710 238.7480 287.0679 318.5667 379.3381 413.6678 543.5082 596.8915 612.9479 658.2970 734.2867 768.1924 829.8715 884.2143 986.8381 1029.7484 1058.3664 1172.2358 1196.7260 1245.1740 1288.9971 1336.4166 1429.5574 1656.1310 2387.2033 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