Gaussian 09 GINC-KIMIK2120 CBGUSER 000146471 EM64L-G09RevD.01 5-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 132.0947 0 1 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1649.inp" -scrdir="/scratch/" chk=000146471.chk nprocshared=8 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 000146471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 6 6 6 7 7 8 8 2 3 4 5 6 12 7 9 10 8 11 13 14 1.6351 1.6314 1.4511 1.451 1.4205 0.986 1.4927 1.0956 1.0953 1.3375 1.0868 1.0845 1.0844 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 1 1 2 2 2 7 7 9 6 6 8 7 7 13 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 3 4 5 4 5 5 6 12 7 9 10 9 10 10 8 11 11 13 14 14 103.5587 107.5564 108.9183 107.5222 107.905 120.1505 119.7867 115.3027 108.7453 109.2243 109.386 111.723 109.2347 108.5005 123.9519 117.3841 118.6634 120.4195 121.5691 118.0114 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 4 5 2 4 5 1 1 1 2 2 9 9 10 10 6 6 11 11 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 12 12 12 7 9 10 8 11 8 11 8 11 13 14 13 14 -173.6527 -60.0034 71.7041 -47.6027 -161.2766 67.7638 -179.9974 -57.8382 60.7791 120.1413 -60.1444 -0.4891 179.2252 -120.5406 59.1737 179.8608 -0.1657 0.1499 -179.8766 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 62 100 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 14 14 14 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= 10338 LenC2= 1969 LenP2D= 6874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.26D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00407 0.00553 0.01506 0.01827 0.03001 0.03751 0.07260 0.07513 0.10848 0.12603 0.13527 0.14615 0.15485 0.15836 0.15999 0.16385 0.16522 0.17274 0.18675 0.21855 0.22280 0.23588 0.29829 0.33530 0.34246 0.34671 0.35294 0.35458 0.36668 0.41035 0.44362 0.50809 0.58662 0.65496 0.94398 RFO step: Lambda=-1.74197179D-07. 1 2 3 0.00239165 0.00000461 0.00000000 0.00000556 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.52776 3.43567 3.02044 3.03682 2.83984 1.89644 2.84416 2.08630 2.09143 2.56541 2.07284 2.07010 2.07257 1.58542 1.97851 1.90142 1.87333 1.95585 2.10126 2.00119 1.84116 1.80643 1.91506 1.90140 1.96278 1.94903 1.92488 2.15195 2.02282 2.10842 2.11734 2.12579 2.04000 2.79112 -1.58402 0.80643 -0.37166 -2.37588 1.56339 3.06298 -1.12182 0.98705 1.99094 -1.14943 -0.07463 3.06818 -2.24948 0.89333 3.11478 -0.01492 -0.02809 3.12539 0.00003 -0.00009 0.00008 -0.00007 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00000 0.00001 0.00005 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00003 0.00005 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 0.00005 -0.00020 -0.00047 -0.00001 -0.00001 0.00008 0.00007 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00108 -0.00009 0.00049 0.00044 0.00010 -0.00011 0.00074 -0.00041 0.00009 -0.00005 -0.00008 0.00003 -0.00004 0.00004 -0.00008 0.00002 0.00006 0.00009 0.00000 -0.00009 -0.00011 -0.00015 0.00011 0.00439 0.00480 0.00447 -0.00019 -0.00013 -0.00015 -0.00160 -0.00121 -0.00161 -0.00122 -0.00166 -0.00127 0.00052 0.00039 0.00012 -0.00002 0.00009 -0.00011 0.00015 -0.00005 -0.00009 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00015 0.00008 0.00002 0.00017 0.00004 -0.00015 -0.00001 -0.00031 -0.00018 0.00012 0.00012 -0.00010 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00280 0.00293 0.00281 0.00259 0.00253 0.00255 -0.00078 -0.00093 -0.00073 -0.00026 -0.00029 -0.00025 -0.00028 -0.00023 -0.00026 -0.00016 -0.00015 -0.00013 -0.00012 0.00066 -0.00006 -0.00005 -0.00052 -0.00009 0.00002 0.00002 0.00005 0.00003 0.00000 0.00001 0.00003 0.00002 -0.00123 0.00000 0.00051 0.00061 0.00014 -0.00026 0.00074 -0.00071 -0.00010 0.00007 0.00004 -0.00007 -0.00004 0.00009 -0.00006 0.00002 0.00004 0.00006 0.00000 -0.00006 0.00269 0.00279 0.00292 0.00698 0.00732 0.00702 -0.00096 -0.00106 -0.00088 -0.00187 -0.00151 -0.00186 -0.00150 -0.00189 -0.00153 0.00036 0.00024 -0.00001 -0.00014 3.52842 3.43561 3.02039 3.03630 2.83975 1.89646 2.84417 2.08635 2.09146 2.56541 2.07285 2.07012 2.07259 1.58419 1.97851 1.90193 1.87394 1.95599 2.10100 2.00192 1.84044 1.80634 1.91513 1.90145 1.96271 1.94899 1.92497 2.15189 2.02284 2.10846 2.11740 2.12579 2.03994 2.79381 -1.58123 0.80935 -0.36468 -2.36856 1.57041 3.06202 -1.12288 0.98617 1.98908 -1.15094 -0.07649 3.06668 -2.25137 0.89180 3.11514 -0.01469 -0.02810 3.12525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000030 0.008565 0.002392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 6 6 6 7 7 8 8 2 3 4 5 6 12 7 9 10 8 11 13 14 1.8668 1.8181 1.5983 1.607 1.5028 1.0036 1.5051 1.104 1.1067 1.3576 1.0969 1.0954 1.0968 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 1 1 2 2 2 7 7 9 6 6 8 7 7 13 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 3 4 5 4 5 5 6 12 7 9 10 9 10 10 8 11 11 13 14 14 90.838 113.3601 108.9434 107.3339 112.0619 120.3933 114.6595 105.4905 103.5009 109.725 108.9423 112.4588 111.6713 110.2876 123.2974 115.8989 120.8036 121.3145 121.799 116.8832 -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 = 0.0|-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 D15 D16 D17 D18 3 4 5 2 4 5 1 1 1 2 2 9 9 10 10 6 6 11 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 6 6 6 12 12 12 7 9 10 8 11 8 11 8 11 13 14 13 159.9195 -90.7575 46.205 -21.2945 -136.128 89.5754 175.4957 -64.2758 56.5539 114.0726 -65.8576 -4.2758 175.794 -128.8858 51.184 178.4635 -0.8551 -1.6096 -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|-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 0 0 132.0947 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.635120 0.000000 1.631420 2.566306 0.000000 1.451097 2.492134 2.488515 0.000000 1.451041 2.513493 2.494519 2.515228 0.000000 2.645602 1.420518 3.916350 3.073862 3.200738 0.000000 3.921903 2.368303 4.892792 4.416891 4.500172 1.492699 0.000000 4.932263 3.436338 5.927642 5.561540 5.209494 2.499395 1.337467 0.000000 2.871853 2.059871 4.302801 3.423822 2.902368 1.095589 2.153843 2.646771 0.000000 2.896690 2.061639 4.242765 2.769699 3.640993 1.095270 2.122491 3.198256 1.778050 0.000000 4.303767 2.728785 5.030279 4.666709 5.141795 2.213958 1.086798 2.089111 3.111603 2.552722 0.000000 2.238058 2.710263 0.986049 3.353339 2.830975 4.115935 4.874968 5.788722 4.482785 4.650374 5.003235 0.000000 5.878940 4.311436 6.738531 6.502216 6.223052 3.481912 2.105691 1.084539 3.727733 4.100301 2.407968 6.521405 0.000000 5.046165 3.752119 6.172983 5.746610 5.022920 2.756834 2.117414 1.084430 2.446478 3.507102 3.068075 6.042118 1.859280 0.000000 4.1333487 0.8893223 0.8860465 -9.98377 -9.93124 -9.91944 -7.99141 -6.00980 -6.00917 -6.00845 -1.15958 -1.01743 -1.00575 -1.00177 -0.75994 -0.69294 -0.63524 -0.56926 -0.53588 -0.48945 -0.47316 -0.44698 -0.43924 -0.39767 -0.39046 -0.38369 -0.34970 -0.33652 -0.32390 -0.31024 -0.30020 -0.28215 -0.27038 -0.26166 -0.08722 -0.04605 -0.01124 0.02249 0.04674 0.08152 0.09775 0.10581 0.11220 0.11753 0.15217 0.17492 0.20758 0.24985 0.25951 0.27552 0.28807 0.32872 0.33031 0.35285 0.38426 0.40308 0.45302 0.47639 0.48283 0.52542 0.54305 0.57443 0.57698 0.58801 0.59388 0.61544 0.71459 0.73236 0.73760 0.74492 0.78940 0.82207 0.84299 0.87393 0.89955 0.93260 0.97136 1.03928 1.07062 1.14893 1.18281 1.32789 1.35669 1.44670 1.51541 1.75916 4.97061 5.00021 5.04395 7.06542 22.35317 22.53353 22.66893 41.37137 41.44301 41.46732 41.54365 191.27303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.39278 -18.83973 -18.82815 -18.78803 -18.78737 -9.98377 -9.93124 -9.91944 -7.99141 -6.00980 -6.00917 -6.00845 -1.15958 -1.01743 -1.00575 -1.00177 -0.75994 -0.69294 -0.63524 -0.56926 -0.53588 -0.48945 -0.47316 -0.44698 -0.43924 -0.39767 -0.39046 -0.38369 -0.34970 -0.33652 -0.32390 -0.31024 -0.30020 -0.28215 -0.27038 -0.26166 -0.08722 -0.04605 -0.01124 0.02249 0.04674 0.08152 0.09775 0.10581 0.11220 0.11753 0.15217 0.17492 0.20758 0.24985 0.25951 0.27552 0.28807 0.32872 0.33031 0.35285 0.38426 0.40308 0.45302 0.47639 0.48283 0.52542 0.54305 0.57443 0.57698 0.58801 0.59388 0.61544 0.71459 0.73236 0.73760 0.74492 0.78940 0.82207 0.84299 0.87393 0.89955 0.93260 0.97136 1.03928 1.07062 1.14893 1.18281 1.32789 1.35669 1.44670 1.51541 1.75916 4.97061 5.00021 5.04395 7.06542 22.35317 22.53353 22.66893 41.37137 41.44301 41.46732 41.54365 191.27303 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11464 -0.00003 0.00023 0.00000 0.02488 0.00038 -0.00448 0.00076 -0.00642 0.01181 -0.00973 -0.00737 -0.00232 0.01247 -0.00218 0.00021 0.00376 0.00379 0.00001 -0.00349 0.00107 -0.00129 0.00227 0.00014 -0.00070 0.00010 0.00039 -0.00083 0.01772 -0.00916 0.00712 -0.00317 -0.01121 0.00502 -0.00062 0.00313 0.00304 0.00058 -0.00233 0.00109 0.00390 -0.00460 0.00333 -0.00024 -0.00136 0.00286 0.00615 -0.00090 -0.00556 -0.01654 -0.00421 0.00140 0.00248 0.00253 0.00029 0.00227 -0.00304 0.00423 0.00136 -0.00082 0.00484 -0.01050 -0.00402 -0.00481 0.00025 0.00119 0.00075 0.00364 0.00022 0.00232 -0.00292 0.00104 0.00059 -0.00069 -0.00074 -0.00111 0.00001 0.00003 0.00564 -0.00176 0.00062 -0.00401 -0.00163 0.10854 -0.00032 -0.00020 -0.00006 -0.00004 0.00086 -0.00010 -0.00146 -1.52043 0.67075 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 -0.32346 -0.00008 0.00065 -0.00002 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0.00088 -0.00031 0.00002 -0.00023 0.00018 0.00001 0.00010 0.00146 -0.00073 0.00153 -0.00070 -0.00401 0.00271 0.01047 -0.00061 0.01236 -0.03910 0.08276 -0.03853 -0.00083 0.03684 -0.01557 -0.00268 0.02525 0.06407 0.03251 -0.01294 -0.01187 0.01313 0.01900 -0.03542 -0.00708 0.03558 -0.00819 -0.00848 0.22114 -0.33664 -0.57767 -0.77477 1.15890 0.28644 -0.12663 0.00368 0.07989 -0.03374 -0.06357 0.07044 0.08496 -0.06321 0.05744 0.01241 -0.01954 0.03742 0.13698 0.01886 -0.09103 -0.25227 -0.11504 -0.18679 0.04823 -0.01355 0.14558 -0.07714 0.05148 -0.29501 -0.13642 0.14606 0.59996 0.23707 -0.97336 -0.42574 -0.58405 1.49760 0.03308 -0.31789 -0.04665 0.20066 -0.02421 -0.11871 0.12903 -0.05687 -0.07930 -0.07261 -0.20564 -0.07276 -0.01832 -0.24133 -0.12556 0.10532 0.08526 -0.10049 -0.00515 -0.00435 0.00399 -0.04917 -0.00463 0.00840 0.01088 -0.02155 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00030 -0.00051 -0.00006 0.00000 0.00006 -0.00004 -0.00005 -0.00003 0.00046 -0.00020 0.03953 0.07192 0.05488 0.06702 -0.09426 0.01740 0.09345 -0.10141 -0.00770 0.12397 -0.10062 0.07919 0.09887 -0.12295 -0.02930 0.02083 -0.05882 0.00084 0.00785 0.01079 -0.01480 0.00091 -0.01069 -0.01285 -0.01047 0.02776 -0.01854 -0.05330 -0.02742 0.02154 0.08941 -0.08732 -0.05018 -0.05405 0.04378 -0.15392 -0.06077 0.02096 -0.03433 -0.08285 -0.00630 -0.03678 -0.04447 0.03070 0.03136 0.05954 -0.16070 0.03419 -0.03061 0.00927 -0.04797 0.10524 0.04318 0.03172 -0.00616 -0.00940 -0.01204 -0.05374 -0.07737 0.00371 -0.11390 -0.13000 0.73258 -0.19443 0.35833 -1.00420 -0.04592 -0.71508 0.24869 0.01893 -0.02118 0.03513 -0.00478 0.00712 0.00199 0.00552 0.02647 -0.01320 -0.00793 0.00151 0.00083 -0.00079 -0.00194 0.00107 0.00004 0.00009 -0.00002 -0.00004 -0.00020 -0.00074 0.00093 0.00296 0.00057 0.00058 -0.00025 0.00065 0.00012 0.00258 -0.00590 -0.00062 0.01333 0.01245 0.00769 0.00745 -0.04434 -0.00043 0.02482 -0.05464 0.00810 0.08113 -0.08953 0.06011 0.05747 -0.07924 -0.01432 0.04183 -0.03812 0.00260 0.01870 0.02082 -0.02483 0.00453 0.00103 -0.04783 -0.03539 0.47688 -0.37894 -0.63299 -0.51807 0.61397 0.68720 -1.05545 -0.23219 -0.55017 0.42199 -1.23652 -0.95600 0.48827 0.12779 0.39851 0.17310 0.48869 0.38566 -1.26523 0.35123 2.42829 -1.23744 -0.39820 -0.86921 0.23782 -0.56052 0.95712 0.22925 0.08347 -0.05061 -0.14756 -0.34824 -0.58502 0.47855 0.12912 0.22070 0.62209 -1.05284 0.64511 -0.62506 2.34489 -0.72609 2.56713 -0.84042 -0.22071 0.27984 -0.10542 0.00498 -0.06198 -0.07778 -0.04762 -0.08706 0.08977 0.05339 -0.01149 -0.00749 0.01365 0.00966 -0.00915 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00024 -0.00020 -0.00037 -0.00007 0.00004 0.00007 -0.00001 0.00014 -0.00038 0.00069 -0.00025 0.04441 0.06742 0.04525 0.04680 -0.13166 -0.03363 -0.01333 0.03299 0.14805 -0.05336 -0.08050 -0.06067 -0.14479 0.12440 0.02603 0.00126 0.03843 -0.00166 -0.00524 -0.00443 0.00549 -0.00232 0.00481 0.01616 0.00546 0.03625 -0.02386 0.04593 -0.06337 0.04603 -0.06523 -0.00986 -0.13982 0.02463 0.08678 -0.02323 0.11395 -0.06037 0.02579 -0.12245 -0.05449 -0.02638 -0.01041 0.05093 0.02596 -0.01774 -0.07443 0.06567 0.05761 -0.01660 0.00904 0.00366 0.00074 0.00462 -0.02612 -0.01616 0.02315 0.00186 -0.20381 -0.04849 -0.10167 -0.20030 0.49957 0.21195 0.27764 0.28645 -1.23910 0.56722 -0.01436 -0.01228 0.13252 0.03572 -0.00846 0.00278 -0.00559 0.00567 0.02500 0.00004 -0.00805 0.00059 0.00075 0.00015 -0.00113 0.00116 0.00002 -0.00007 -0.00006 -0.00004 0.00006 0.00190 -0.00092 0.00093 0.00034 -0.00021 -0.00029 -0.00030 -0.00057 -0.00440 0.00259 0.00037 -0.00152 0.02267 0.02497 0.02966 -0.05608 -0.01617 0.01151 0.00923 0.05857 -0.03134 -0.03079 -0.02606 -0.11812 0.09048 0.02534 0.00952 0.03152 0.00174 0.00006 -0.00321 -0.00421 -0.02355 -0.02024 0.01342 -0.06689 0.37800 -0.33419 -0.08268 -0.73234 0.34931 -0.43998 -0.32628 -1.49278 0.45428 0.70523 -0.05844 1.44253 -0.69429 -0.14207 -1.24366 -0.35500 -0.67945 -0.53198 1.37638 -0.25590 -2.27763 0.87728 0.54136 0.91217 -0.25055 0.51862 -0.77499 -0.17731 0.08407 0.02031 0.06319 -0.14039 0.18928 0.87647 0.00653 0.24000 0.50792 -0.75452 -0.72431 -0.45126 -0.68843 2.75988 -2.65494 0.45204 0.12580 -0.54327 -0.10199 0.04148 0.03163 0.04132 -0.01999 -0.03934 -0.06146 0.07162 0.00627 0.00039 -0.00785 0.00141 -0.00488 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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|13 H 1S|2S|14 H 1S|2S 0.74096 1.22752 0.97456 1.00752 1.20858 0.20295 1.79723 1.80170 1.79796 0.20866 0.20693 0.20834 0.71640 0.77275 0.72494 0.43817 0.25664 0.38208 1.13232 0.85936 0.93467 0.94088 0.94862 1.32595 1.18534 0.20693 0.48779 0.43778 1.13237 0.85936 0.94694 0.94523 1.17281 1.18888 1.09510 0.47829 0.40233 0.34876 1.13261 0.85895 0.96992 1.00541 1.20912 0.96557 1.21449 0.44114 0.27421 0.42940 1.13259 0.85896 0.96764 0.99978 1.21830 1.07792 1.09751 0.44593 0.34607 0.35273 1.17431 0.81420 0.75163 0.63702 0.78728 0.97699 0.87255 0.03473 0.17599 0.10575 1.17444 0.81417 0.76506 0.41806 0.87771 0.83907 0.88176 -0.00821 0.15944 0.11970 1.17446 0.81426 0.76309 0.56136 0.92411 0.80789 0.88518 0.16778 0.20411 0.24010 0.51661 0.24317 0.51440 0.23520 0.51741 0.23794 0.46639 0.11923 0.51647 0.24993 0.51694 0.25044 3.8726 -1.3700 1.8156 4.4911 -55.6051 -57.0497 -53.1066 3.9136 -4.5515 -3.5102 -0.3513 -1.7959 2.1472 3.9136 -4.5515 -3.5102 57.1951 -2.1583 9.5903 11.3103 -12.8336 10.0867 9.1919 -3.6914 9.6989 12.8239 -1316.2653 -198.6613 -178.2316 -15.5279 33.4528 14.9309 -7.1023 -12.7285 -12.7886 -270.6028 -253.7220 -56.7505 -2.2675 -20.0110 10.6061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0947 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.866811 0.000000 1.818081 2.624819 0.000000 1.598348 2.899296 2.755307 0.000000 1.607015 2.831127 2.843014 2.781414 0.000000 2.843290 1.502780 4.023179 3.721955 3.224197 0.000000 4.111369 2.362124 4.923274 4.918326 4.648862 1.505063 0.000000 5.118524 3.397286 5.770451 6.125114 5.394200 2.520230 1.357556 0.000000 3.077821 2.144092 4.265138 4.205574 2.890641 1.104024 2.180282 2.675753 0.000000 2.998491 2.136120 4.483299 3.426939 3.410966 1.106739 2.172629 3.298653 1.814128 0.000000 4.463519 2.716930 5.185131 4.984177 5.291745 2.215982 1.096898 2.138053 3.132285 2.546570 0.000000 2.299377 2.349920 1.003554 3.457765 3.219731 3.753063 4.417156 5.119432 3.987508 4.424810 4.716418 0.000000 6.084519 4.286257 6.606692 7.022168 6.460645 3.520229 2.142148 1.095448 3.767796 4.210383 2.488766 5.889996 0.000000 5.219945 3.707871 5.887030 6.402159 5.176399 2.780944 2.148249 1.096758 2.475926 3.632157 3.122300 5.238177 1.867995 0.000000 3.3348257 0.8183154 0.8054990 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 10338 LenC2= 1950 LenP2D= 6678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.64D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -815.512425981371 -815.459059980017 0.053366001354 -815.792477934979 -0.333417954962 -814.935623234004 0.856854700976 -815.943830087959 -1.008206853955 -815.998187306077 -0.054357218118 -816.008949825480 -0.010762519403 -816.010366438608 -0.001416613128 -816.010459248345 -0.000092809738 -816.010466841027 -0.000007592682 -816.010467322029 -0.000000481002 -816.010362258066 0.000105063963 -816.010362303415 -0.000000045348 -816.010362312119 -0.000000008705 -816.010362422343 -0.000000110223 -816.010362427506 -0.000000005163 -816.010362428283 -0.000000000777 -816.010362428294 -0.000000000011 -816.010362428302 -0.000000000008 -816.010362428 19 8.148338071114e+02 -2.928278386785e+03 7.966230859056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 2818572288 MDV= 2805768536 LenX= 2805768536 LenY= 2805758095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52359593e+00 -5.39002805e-01 7.14300700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 8 8 6 6 6 1 1 1 1 1 1 0.015651924 -0.003039867 0.039725265 0.043106679 -0.020372075 0.069530472 -0.030180646 -0.008205042 0.065019832 -0.043205065 0.150019515 -0.037918688 -0.016002798 -0.124722693 -0.110662314 0.024805832 0.013648923 -0.025558152 -0.008449068 0.002484431 0.007670275 0.008509993 -0.006727689 -0.003772150 0.003198098 -0.004299847 -0.006574326 -0.003228675 0.008738539 -0.003116524 -0.003446082 0.005301438 0.005920998 0.000642701 -0.006504498 0.004224315 0.007498447 -0.000470893 0.001611706 0.001098661 -0.005850241 -0.006100711 0.150019515 0.040875251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.084966619428 -816.085150669809 -0.000184050382 -816.085149239411 0.000001430399 -816.085151371546 -0.000002132136 -816.085152552270 -0.000001180723 -816.085248253342 -0.000095701072 -816.085247379951 0.000000873390 -816.085248340926 -0.000000960975 -816.085248285886 0.000000055040 -816.085248421105 -0.000000135219 -816.085248423529 -0.000000002424 -816.085248423656 -0.000000000128 -816.085248423646 0.000000000010 -816.085248423665 -0.000000000019 -816.085248424 14 8.132036485934e+02 -2.859770328014e+03 7.639577925345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 2818572288 MDV= 2805768536 LenX= 2805768536 LenY= 2805758095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.355088 -18.836169 -18.831669 -18.819018 -18.817835 -9.985604 -9.943665 -9.933121 -7.944004 -5.963474 -5.963036 -5.961490 -1.046060 -0.954099 -0.948350 -0.934418 -0.746394 -0.669744 -0.622380 -0.537511 -0.521944 -0.485430 -0.464254 -0.447869 -0.426794 -0.398306 -0.384267 -0.370429 -0.347329 -0.312289 -0.307324 -0.299409 -0.293225 -0.277816 -0.271907 -0.266558 -0.166422 -0.114255 -0.064456 -0.042166 0.012055 0.030332 0.066797 0.093305 0.097854 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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|13 H 1S|2S|14 H 1S|2S 0.74114 1.22725 0.97839 1.00522 1.20684 0.43578 1.79620 1.79632 1.79515 0.20974 0.20841 0.20906 0.67890 0.69701 0.67594 0.46589 0.31939 0.35744 1.13276 0.85899 0.97114 0.95927 0.87873 1.33019 1.08143 0.28283 0.51494 0.42028 1.13265 0.85914 0.96961 0.96091 1.10305 1.19090 1.04586 0.43010 0.45260 0.39579 1.13293 0.85877 0.99290 1.01061 1.11480 0.87898 1.25135 0.42876 0.30626 0.47398 1.13291 0.85881 0.98947 1.01192 1.20054 1.11836 0.92866 0.47925 0.42722 0.32513 1.17444 0.81419 0.75312 0.65822 0.77286 0.97715 0.83633 0.04766 0.21510 0.09368 1.17449 0.81419 0.76577 0.44059 0.85377 0.88844 0.83224 0.00415 0.11413 0.14417 1.17451 0.81428 0.76461 0.57728 0.90768 0.86202 0.82085 0.17195 0.16713 0.25383 0.51113 0.24509 0.51074 0.25222 0.51232 0.24274 0.46786 0.13223 0.51125 0.25608 0.51115 0.26152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O C C C H H H H H H 1.195929 -0.430552 -0.540625 -0.449345 -0.472251 -0.342745 -0.031929 -0.514149 0.243785 0.237037 0.244934 0.399904 0.232671 0.227335 0.00000 2.04598533e+00 -4.11782789e-01 2.26094329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2004 -1.0466 0.5747 5.3357 -57.8462 -55.5648 -56.4087 1.5347 -0.6748 -2.7084 -1.2396 1.0418 0.1978 1.5347 -0.6748 -2.7084 81.9893 -15.0589 8.1499 23.0780 -11.6737 3.9559 18.9867 -3.4544 3.7310 7.3868 -1415.7112 -223.1503 -231.6146 6.0092 48.7933 44.3303 0.3288 -19.2544 -5.9293 -297.7254 -302.0104 -67.4831 13.4640 -10.7666 10.1129 0 -816.0852484 9.123E-9 3.999E-5 -0.9216245,0.7745316,0.147093,1.1410216,-0.5017284,-2.0136005 C01 [X(C3H6O4S1)] 2.0459853 -0.4117828 0.2260943 @ -0.000031026 -0.000118862 0.000027693 0.000050780 -0.000138002 -0.000023767 0.000018414 0.000015096 -0.000082501 -0.000032433 0.000070413 -0.000019254 -0.000009751 0.000053055 0.000052895 -0.000015732 0.000052214 0.000035309 -0.000016302 0.000013596 -0.000006284 -0.000001618 -0.000004500 -0.000006021 0.000010912 -0.000003400 0.000006053 -0.000004595 0.000002160 -0.000012578 0.000002124 0.000000368 -0.000001472 0.000029105 0.000050952 0.000032245 0.000001503 0.000004978 -0.000002698 -0.000001381 0.000001932 0.000000381 132.0947 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000146471 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0947 0 1 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11428.inp" -scrdir="/scratch/" chk=000146471-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 000146471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000165 0.000052 0.086874 0.038641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.5236675410 100 228 100 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0947 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.866811 0.000000 1.818080 2.624818 0.000000 1.598348 2.899295 2.755306 0.000000 1.607014 2.831127 2.843013 2.781413 0.000000 2.843291 1.502780 4.023179 3.721955 3.224198 0.000000 4.111368 2.362124 4.923274 4.918326 4.648861 1.505062 0.000000 5.118524 3.397286 5.770451 6.125114 5.394200 2.520229 1.357557 0.000000 3.077820 2.144092 4.265137 4.205574 2.890641 1.104024 2.180282 2.675753 0.000000 2.998491 2.136120 4.483298 3.426938 3.410965 1.106739 2.172628 3.298654 1.814128 0.000000 4.463519 2.716931 5.185131 4.984177 5.291745 2.215982 1.096898 2.138054 3.132285 2.546571 0.000000 2.299376 2.349919 1.003554 3.457765 3.219730 3.753063 4.417155 5.119432 3.987508 4.424810 4.716418 0.000000 6.084518 4.286257 6.606692 7.022168 6.460644 3.520228 2.142148 1.095448 3.767796 4.210383 2.488766 5.889995 0.000000 5.219944 3.707871 5.887030 6.402159 5.176399 2.780943 2.148250 1.096759 2.475926 3.632158 3.122300 5.238177 1.867995 0.000000 C3H6O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0947 AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:1.3,2.3,5.1,6.1/rA:14SOOO1O1CC3C3HHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s6;s7;s3;s8;s8;/rC:;;;;;;;;;;;;;; 3.3348266 0.8183154 0.8054991 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= 10338 LenC2= 1950 LenP2D= 6678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.64D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 98 98 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -815.544672133246 -815.338261085251 0.206411047995 -815.317617981331 0.020643103920 -815.066608921524 0.251009059807 -816.032888017808 -0.966279096284 -815.883633841059 0.149254176750 -816.070453822174 -0.186819981115 -816.084637794613 -0.014183972439 -816.084888062417 -0.000250267804 -816.085136670841 -0.000248608424 -816.085147869674 -0.000011198834 -816.085149741637 -0.000001871963 -816.085246384338 -0.000096642701 -816.085246460233 -0.000000075895 -816.085246399763 0.000000060470 -816.085246468557 -0.000000068794 -816.085246487807 -0.000000019250 -816.085246488409 -0.000000000602 -816.085246488556 -0.000000000147 -816.085246488569 -0.000000000013 -816.085246488574 -0.000000000005 -816.085246488580 -0.000000000006 -816.085246489 22 8.132036903346e+02 -2.859770467910e+03 7.639578635453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727579. IVT= 50142 IEndB= 50142 NGot= 2818572288 MDV= 2805768372 LenX= 2805768372 LenY= 2805757931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13703582. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.12D-15 2.22D-09 XBig12= 3.78D+02 1.17D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.12D-15 2.22D-09 XBig12= 2.17D+02 3.44D+00. 42 vectors produced by pass 2 Test12= 5.12D-15 2.22D-09 XBig12= 1.24D+00 2.19D-01. 42 vectors produced by pass 3 Test12= 5.12D-15 2.22D-09 XBig12= 1.60D-03 8.72D-03. 30 vectors produced by pass 4 Test12= 5.12D-15 2.22D-09 XBig12= 1.81D-07 8.09D-05. 5 vectors produced by pass 5 Test12= 5.12D-15 2.22D-09 XBig12= 1.11D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 5.12D-15 2.22D-09 XBig12= 1.99D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 206 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.552 6.474 59.179 8.835 0.307 63.891 242.654 27.778 140.945 33.604 -5.443 173.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT174.300S Sat Aug 5 14:50:08 2017 -88.35509 -18.83618 -18.83167 -18.81901 -18.81783 -9.98560 -9.94366 -9.93311 -7.94401 -5.96348 -5.96304 -5.96149 -1.04606 -0.95410 -0.94835 -0.93442 -0.74639 -0.66974 -0.62238 -0.53751 -0.52195 -0.48543 -0.46425 -0.44787 -0.42679 -0.39831 -0.38427 -0.37043 -0.34733 -0.31229 -0.30732 -0.29941 -0.29323 -0.27782 -0.27190 -0.26655 -0.16642 -0.11426 -0.06445 -0.04217 0.01206 0.03032 0.06681 0.09331 0.09785 0.10311 0.13386 0.16601 0.19945 0.24269 0.25400 0.26838 0.27453 0.31411 0.31651 0.35091 0.37562 0.40573 0.44656 0.45231 0.48418 0.51682 0.53907 0.56487 0.57747 0.59454 0.60532 0.63813 0.69487 0.71023 0.72695 0.73448 0.75028 0.81086 0.83119 0.84454 0.90076 0.91889 0.97073 1.00487 1.05953 1.13051 1.16063 1.29125 1.29527 1.35257 1.41035 1.68584 4.97931 4.98626 5.01754 7.06538 22.33856 22.52121 22.64398 41.33239 41.35553 41.37245 41.46940 191.26097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O C C C H H H H H H 1.195832 -0.430508 -0.540623 -0.449333 -0.472182 -0.342802 -0.031874 -0.514174 0.243795 0.237025 0.244940 0.399911 0.232659 0.227333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O O O C C C 1.195832 -0.430508 -0.140712 -0.449333 -0.472182 0.138018 0.213066 -0.054182 0.00000 2.06538673e+00 3.22754384e-01 1.89990641e-01 1.21551726e+02 6.47401677e+00 5.91794093e+01 8.83539961e+00 3.07079721e-01 6.38908367e+01 -11.3702 -5.0281 -0.0030 -0.0026 0.0017 5.6343 29.9737 40.3739 79.9312 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 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 29.9425 40.1458 79.9081 112.8204 148.0370 217.5978 236.6575 284.4652 315.9324 342.4208 386.9980 422.0700 518.0332 572.1365 641.8058 863.5514 882.1450 925.9409 966.8651 974.7382 991.3187 1006.4944 1107.9097 1141.9004 1204.7322 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