Gaussian 09 GINC-KIMIK2033 CBGUSER 000176615 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 122.1246 0 1 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5995.inp" -scrdir="/scratch/" chk=000176615.chk nprocshared=4 mem=7500MB #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 000176615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 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 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 R14 R15 1 1 2 3 3 4 4 4 4 5 5 6 6 7 8 5 7 8 6 7 5 6 9 10 11 12 13 14 8 15 1.8087 1.7157 1.2231 1.463 1.2769 1.5207 1.5241 1.0974 1.0965 1.0944 1.0951 1.0963 1.0959 1.4717 1.1022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 5 6 5 5 5 6 6 9 1 1 1 4 4 11 3 3 3 4 4 13 1 1 3 2 2 7 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 7 6 9 10 9 10 10 4 11 12 11 12 12 4 13 14 13 14 14 3 8 8 7 15 15 100.0286 118.6277 111.3482 110.4735 108.8844 110.3369 108.9282 106.7358 111.0944 108.6883 108.6289 110.2934 110.4018 107.6411 113.3825 109.3002 107.8848 110.7757 108.4775 106.7623 133.3728 104.4571 122.1512 119.6662 124.6962 115.621 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|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 D24 D25 D26 D27 D28 D29 D30 D31 D32 7 7 7 5 5 7 7 7 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 1 1 3 3 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 7 7 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 4 11 12 3 8 4 13 14 1 8 1 11 12 1 11 12 1 11 12 3 13 14 3 13 14 3 13 14 2 15 2 15 -29.3576 -150.8854 92.266 0.9541 179.3413 32.0889 -92.0276 152.2443 -2.1493 179.6954 60.8766 -178.539 -59.7054 -62.0955 58.4889 177.3224 -179.0046 -58.4202 60.4133 -63.56 59.7499 176.6219 59.4904 -177.1997 -60.3277 176.3471 -60.343 56.529 91.3938 -90.0241 -89.9908 88.5913 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|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 83 100 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 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2139 LenP2D= 7676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.07D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00720 0.00768 0.01851 0.02811 0.03670 0.03986 0.04672 0.04972 0.05673 0.06264 0.06855 0.08293 0.08546 0.11220 0.11744 0.11850 0.13180 0.14433 0.16592 0.18400 0.20266 0.21756 0.22455 0.24906 0.27796 0.29122 0.29459 0.33380 0.33838 0.33990 0.34029 0.34182 0.34298 0.34366 0.34668 0.37495 0.68345 0.93619 RFO step: Lambda=-2.77873176D-07. 1 2 0.00077175 0.00000050 0.00000122 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.60189 3.49536 2.36841 2.79392 2.46241 2.90476 2.91900 2.09000 2.09197 2.08139 2.08333 2.09804 2.08873 2.84187 2.10708 1.70239 2.14380 1.96451 1.91091 1.90239 1.91528 1.89574 1.87266 1.95407 1.82421 1.87450 1.95029 1.95016 1.90483 2.02178 1.86728 1.86315 1.92536 1.92632 1.85105 2.26955 1.97862 2.03502 2.17016 2.15151 1.96150 -0.59842 -2.71260 1.54855 0.07171 -3.07233 0.39677 -1.75793 2.54950 0.03066 -3.10841 1.08511 3.12473 -1.01842 -1.05008 0.98954 3.12957 -3.09367 -1.05404 1.08599 -0.99081 1.13320 -3.11010 1.14191 -3.01726 -0.97737 -3.09904 -0.97503 1.06486 -0.01079 3.13700 3.12870 -0.00669 -0.00015 0.00015 0.00000 -0.00016 -0.00013 0.00003 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00010 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00072 0.00063 0.00011 -0.00083 -0.00041 0.00021 0.00039 0.00004 -0.00001 0.00002 0.00008 -0.00001 0.00003 0.00018 -0.00005 -0.00025 0.00103 -0.00008 0.00001 -0.00009 -0.00012 0.00031 -0.00003 0.00059 0.00043 0.00009 -0.00045 -0.00030 -0.00030 -0.00009 0.00019 0.00030 -0.00017 -0.00016 -0.00004 -0.00051 0.00016 0.00035 -0.00011 0.00012 -0.00001 -0.00050 -0.00055 -0.00045 0.00057 0.00097 -0.00095 -0.00081 -0.00099 0.00002 -0.00039 -0.00030 0.00033 -0.00061 -0.00010 0.00053 -0.00041 -0.00002 0.00060 -0.00033 0.00148 0.00153 0.00128 0.00136 0.00141 0.00116 0.00143 0.00148 0.00123 -0.00022 -0.00024 0.00012 0.00010 -0.00037 0.00027 -0.00008 -0.00007 -0.00003 0.00003 -0.00006 -0.00002 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00008 0.00005 -0.00004 -0.00004 -0.00007 0.00006 -0.00007 0.00007 -0.00014 0.00014 -0.00014 -0.00005 0.00031 0.00004 -0.00006 -0.00009 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00014 -0.00007 -0.00019 0.00026 0.00010 -0.00019 0.00009 -0.00055 -0.00049 -0.00050 0.00039 0.00017 -0.00031 -0.00035 -0.00025 0.00004 0.00027 0.00045 0.00032 0.00019 0.00037 0.00023 0.00011 0.00019 0.00006 -0.00007 0.00003 0.00013 -0.00007 0.00012 0.00021 0.00001 0.00025 0.00035 0.00014 0.00063 0.00064 0.00044 0.00045 -0.00109 0.00090 0.00003 -0.00090 -0.00043 0.00024 0.00033 0.00003 -0.00006 0.00006 0.00009 0.00002 0.00004 0.00011 0.00000 -0.00028 0.00100 -0.00014 0.00008 -0.00016 -0.00006 0.00017 0.00012 0.00045 0.00037 0.00040 -0.00041 -0.00036 -0.00039 -0.00004 0.00026 0.00035 -0.00020 -0.00017 -0.00019 -0.00058 -0.00003 0.00061 -0.00001 -0.00007 0.00008 -0.00105 -0.00103 -0.00094 0.00096 0.00114 -0.00126 -0.00116 -0.00123 0.00006 -0.00012 0.00016 0.00065 -0.00042 0.00027 0.00076 -0.00030 0.00017 0.00066 -0.00040 0.00151 0.00166 0.00121 0.00147 0.00162 0.00117 0.00168 0.00183 0.00138 0.00041 0.00040 0.00056 0.00055 3.60081 3.49626 2.36844 2.79302 2.46197 2.90500 2.91933 2.09002 2.09191 2.08145 2.08342 2.09807 2.08877 2.84198 2.10708 1.70211 2.14479 1.96437 1.91099 1.90223 1.91522 1.89591 1.87278 1.95452 1.82458 1.87490 1.94987 1.94980 1.90444 2.02174 1.86753 1.86350 1.92515 1.92615 1.85087 2.26897 1.97859 2.03563 2.17015 2.15143 1.96158 -0.59948 -2.71363 1.54760 0.07268 -3.07119 0.39551 -1.75909 2.54827 0.03072 -3.10853 1.08526 3.12538 -1.01884 -1.04981 0.99030 3.12927 -3.09349 -1.05338 1.08559 -0.98930 1.13486 -3.10889 1.14339 -3.01564 -0.97620 -3.09736 -0.97320 1.06624 -0.01039 3.13740 3.12926 -0.00614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000041 0.003008 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 4 4 4 4 5 5 6 6 7 8 5 7 8 6 7 5 6 9 10 11 12 13 14 8 15 1.906 1.8497 1.2533 1.4785 1.303 1.5371 1.5447 1.106 1.107 1.1014 1.1025 1.1102 1.1053 1.5039 1.115 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 5 6 5 5 5 6 6 9 1 1 1 4 4 11 3 3 3 4 4 13 1 1 3 2 2 7 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 7 6 9 10 9 10 10 4 11 12 11 12 12 4 13 14 13 14 14 3 8 8 7 15 15 97.54 122.8305 112.5582 109.4872 108.9988 109.7373 108.6181 107.2953 111.9602 104.5196 107.4011 111.7431 111.7358 109.1389 115.8397 106.9871 106.7508 110.3149 110.3699 106.0574 130.0355 113.3665 116.5978 124.3411 123.2722 112.3857 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 7 7 7 5 5 7 7 7 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 1 1 3 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 5 5 5 7 7 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 4 11 12 3 8 4 13 14 1 8 1 11 12 1 11 12 1 11 12 3 13 14 3 13 14 3 13 14 2 15 2 -34.2871 -155.4205 88.7252 4.1089 -176.0314 22.7333 -100.7218 146.0758 1.7569 -178.099 62.172 179.034 -58.3513 -60.1654 56.6966 179.3113 -177.254 -60.392 62.2227 -56.7694 64.9274 -178.1955 65.4268 -172.8764 -55.9993 -177.5619 -55.8651 61.012 -0.6183 179.737 179.2615 -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 = 0.0|-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 0 122.1246 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.202045 0.000000 2.753783 3.145929 0.000000 2.750198 5.083440 2.496568 0.000000 1.808659 4.704473 3.030176 1.520704 0.000000 3.156671 4.458537 1.462959 1.524084 2.514520 0.000000 1.715748 2.333229 1.276894 2.781488 2.701077 2.358120 0.000000 2.523999 1.223138 2.407596 4.215815 4.003755 3.744962 1.471723 0.000000 2.968386 5.266086 2.763998 1.097446 2.164348 2.165598 2.956199 4.221980 0.000000 3.715917 6.120474 3.422301 1.096478 2.143399 2.146920 3.845775 5.296386 1.760588 0.000000 2.395316 5.541645 4.028134 2.159810 1.094431 3.465479 3.610013 4.794252 2.494963 2.469902 0.000000 2.394997 4.925435 3.402652 2.161705 1.095136 2.763488 3.179350 4.462328 3.073472 2.484754 1.767357 0.000000 3.547456 4.685830 2.098145 2.170238 2.770873 1.096266 2.889306 4.227235 3.079043 2.494178 3.766905 2.567785 0.000000 4.152157 5.217168 2.079893 2.140681 3.450543 1.095892 3.197980 4.455698 2.481023 2.434522 4.278799 3.741966 1.759473 0.000000 3.065597 2.060488 3.001503 4.636734 4.553604 4.318222 2.187143 1.102174 4.377087 5.727810 5.203708 5.197816 4.989100 4.882758 0.000000 3.2397052 1.4387843 1.0698812 -9.94285 -9.93475 -9.92082 -7.71399 -5.73654 -5.73074 -5.72384 -0.99393 -0.88385 -0.77188 -0.74100 -0.63275 -0.62217 -0.55455 -0.49479 -0.45828 -0.44727 -0.41888 -0.40670 -0.40131 -0.37820 -0.35744 -0.34802 -0.34349 -0.30960 -0.29940 -0.23336 -0.21911 -0.20020 -0.09282 -0.04600 0.01261 0.05962 0.08705 0.10187 0.11039 0.11380 0.12928 0.14387 0.15945 0.17506 0.18638 0.19272 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0.000000 1.906039 4.778410 3.071945 1.537131 0.000000 3.299270 4.873446 1.478478 1.544667 2.563293 0.000000 1.849666 2.441079 1.303050 2.914263 2.824797 2.443930 0.000000 2.808789 1.253311 2.390448 4.394292 4.236802 3.795761 1.503854 0.000000 3.039175 5.200327 2.875582 1.105978 2.172603 2.182439 3.101593 4.438618 0.000000 3.838053 6.316432 3.482088 1.107022 2.167071 2.168720 3.980977 5.469661 1.782322 0.000000 2.428741 5.431083 4.087763 2.197784 1.101423 3.527018 3.732998 5.058112 2.513446 2.529749 0.000000 2.470875 5.162516 3.392740 2.198476 1.102452 2.826983 3.244368 4.607453 3.102785 2.542026 1.795758 0.000000 3.771240 5.364277 2.092283 2.193036 2.862836 1.110237 3.009223 4.299835 3.102481 2.484624 3.867871 2.682630 0.000000 4.269745 5.574044 2.085562 2.190040 3.517786 1.105308 3.241879 4.422453 2.500863 2.516336 4.365554 3.847038 1.770084 0.000000 3.812343 2.085043 2.515496 4.897035 5.007956 3.992238 2.186790 1.115020 4.943662 5.919086 5.910587 5.327528 4.454283 4.402273 0.000000 3.0757176 1.3566744 0.9762829 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2131 LenP2D= 7556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -722.009651269595 -721.861079363300 0.148571906294 -722.160639842306 -0.299560479005 -722.190543806675 -0.029903964370 -722.203073043106 -0.012529236430 -722.204271601037 -0.001198557932 -722.204528191544 -0.000256590507 -722.204533399195 -0.000005207651 -722.204533958549 -0.000000559354 -722.204571036194 -0.000037077646 -722.204571118203 -0.000000082008 -722.204571060686 0.000000057516 -722.204571164074 -0.000000103388 -722.204571174199 -0.000000010125 -722.204571174306 -0.000000000107 -722.204571174320 -0.000000000015 -722.204571174317 0.000000000003 -722.204571174 17 7.204602949080e+02 -2.585080429992e+03 7.011684429880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779445. IVT= 51016 IEndB= 51016 NGot= 983040000 MDV= 969189354 LenX= 969189354 LenY= 969178509 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89101424e+00 -3.48621667e-01 4.78631693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.000544245 -0.063450820 -0.001339962 0.038905026 -0.004155057 -0.027085847 0.000644962 0.022534275 -0.004495215 -0.009140588 0.000004883 -0.001908844 -0.029143885 -0.002143854 -0.005296316 -0.007172313 0.009105593 0.007206249 0.009911358 0.019412198 0.009133428 -0.003820245 0.019556093 0.020820779 0.001895659 0.000065242 0.005570914 -0.006243375 0.000160755 -0.001414765 0.000389713 -0.005745380 0.002426449 -0.000558583 -0.000330553 -0.005107483 -0.000418983 0.000145333 -0.007938361 -0.000471104 0.006752917 0.000469044 0.005766601 -0.001911625 0.008959930 0.063450820 0.014706903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.238480782803 -722.238503593600 -0.000022810797 -722.238501693458 0.000001900141 -722.238504078070 -0.000002384612 -722.238504230067 -0.000000151997 -722.238504259590 -0.000000029524 -722.238504264546 -0.000000004956 -722.238504264815 -0.000000000269 -722.238504264831 -0.000000000016 -722.238504264834 -0.000000000003 -722.238504265 10 7.196376599407e+02 -2.556327303243e+03 6.874069592647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14777880. IVT= 51016 IEndB= 51016 NGot= 983040000 MDV= 969189354 LenX= 969189354 LenY= 969178509 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= 5253 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103258 -18.782021 -14.024253 -9.999938 -9.982022 -9.949191 -9.946135 -9.927150 -7.703986 -5.726495 -5.722224 -5.714084 -0.973021 -0.874209 -0.747789 -0.720775 -0.627403 -0.608335 -0.553204 -0.480640 -0.452832 -0.439976 -0.413925 -0.397739 -0.380196 -0.378025 -0.370736 -0.347217 -0.339593 -0.300791 -0.292456 -0.232391 -0.217303 -0.212799 -0.119450 -0.011906 -0.005923 0.013819 0.080546 0.092653 0.101296 0.109660 0.133213 0.141622 0.151308 0.172807 0.178123 0.186771 0.200894 0.252129 0.257576 0.267561 0.269669 0.280823 0.282763 0.309193 0.336290 0.353022 0.364621 0.376300 0.384452 0.425652 0.428924 0.454156 0.483115 0.512160 0.523295 0.567444 0.617011 0.628938 0.631803 0.663396 0.712661 0.728076 0.806852 0.825493 0.859101 0.869702 0.910919 0.930834 0.951094 1.024889 1.070583 1.085110 1.113398 1.149599 1.207804 1.266933 1.430231 1.638244 5.113193 5.132456 5.216240 7.396098 22.338807 22.475801 22.542695 22.569977 22.614569 31.507743 41.495992 191.644395 121.096120 29.117304 22.046211 15.955624 15.955419 15.958093 15.957582 15.957898 18.393092 17.454278 17.461019 17.472407 2.678994 1.913207 1.601112 1.835912 1.827974 1.693246 1.513701 1.389083 1.197542 1.421965 1.247988 1.207395 2.149380 1.532754 1.657832 1.337809 1.364078 1.681339 1.650121 2.081537 1.986348 2.024464 2.023987 1.984120 1.992698 2.343912 1.185520 1.456882 1.093330 1.368527 1.221994 1.164617 1.431921 1.306804 1.483148 1.373537 1.274446 1.417096 2.336510 1.202082 1.327803 1.232737 1.441932 1.515011 1.982769 1.280625 1.461527 2.554477 2.353786 2.430243 1.849311 1.745213 3.358559 2.397815 2.940578 2.386913 2.620226 2.320597 2.345129 2.094069 2.433979 2.500266 2.635376 2.825597 2.984624 2.775067 2.922675 3.030816 2.979164 2.766079 2.564597 2.623576 2.729695 2.635316 2.743793 2.781564 3.839223 5.020017 13.841202 13.880810 13.876375 29.746232 57.416420 57.413714 57.384167 57.398169 57.375399 80.067454 105.846072 495.204774 7.196376599407D+02 PT783.600S 2017-09-20T16:44:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N C C C C C H H H H H H H 0.319857 -0.141578 0.077650 -0.394801 -0.712067 -0.466774 -0.313092 -0.076932 0.245646 0.227621 0.282557 0.280255 0.229128 0.239144 0.203386 0.00000 -9.94919 -9.94613 -9.92715 -7.70399 -5.72650 -5.72222 -5.71408 -0.97302 -0.87421 -0.74779 -0.72077 -0.62740 -0.60834 -0.55320 -0.48064 -0.45283 -0.43998 -0.41393 -0.39774 -0.38020 -0.37803 -0.37074 -0.34722 -0.33959 -0.30079 -0.29246 -0.23239 -0.21730 -0.21280 -0.11945 -0.01191 -0.00592 0.01382 0.08055 0.09265 0.10130 0.10966 0.13321 0.14162 0.15131 0.17281 0.17812 0.18677 0.20089 0.25213 0.25758 0.26756 0.26967 0.28082 0.28276 0.30919 0.33629 0.35302 0.36462 0.37630 0.38445 0.42565 0.42892 0.45416 0.48311 0.51216 0.52330 0.56744 0.61701 0.62894 0.63180 0.66340 0.71266 0.72808 0.80685 0.82549 0.85910 0.86970 0.91092 0.93083 0.95109 1.02489 1.07058 1.08511 1.11340 1.14960 1.20780 1.26693 1.43023 1.63824 5.11319 5.13246 5.21624 7.39610 22.33881 22.47580 22.54270 22.56998 22.61457 31.50774 41.49599 191.64439 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 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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 15 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|15 H 1S|2S 0.74110 1.22727 0.97872 1.00726 1.09160 0.83836 1.79148 1.79413 1.80838 0.21186 0.21156 0.20957 0.61200 0.64344 0.82318 0.38991 0.49829 0.87407 1.13259 0.85909 0.98567 0.85625 1.24308 1.17514 0.93064 0.35626 0.28183 0.34401 1.15981 0.83029 0.89023 0.73305 0.97649 1.07470 0.84519 0.02803 0.17047 0.26662 1.17426 0.81433 0.72300 0.60479 0.89965 0.85464 0.91475 0.17953 0.02313 0.17630 1.17434 0.81424 0.71785 0.77577 0.78990 0.91384 0.93189 0.14708 0.16662 0.24260 1.17431 0.81427 0.73414 0.64397 0.78131 0.91871 0.94181 0.09468 0.14451 0.20579 1.17461 0.81404 0.77825 0.52417 0.90502 0.84910 0.77109 0.01179 0.14392 0.24873 1.17469 0.81393 0.80411 0.49533 0.88614 0.93037 0.65278 0.09462 0.07875 0.15040 0.50981 0.24848 0.50984 0.26944 0.51023 0.21775 0.51013 0.22165 0.50749 0.26081 0.51262 0.24321 0.50529 0.28779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N C C C C C H H H H H H H 0.247816 -0.164566 0.025129 -0.364381 -0.674128 -0.453503 -0.220739 -0.081102 0.241715 0.220721 0.272016 0.268224 0.231697 0.244175 0.206926 0.00000 -1.92811387e+00 6.43809355e-01 -2.76729548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9008 1.6364 -0.7034 5.2144 -54.6024 -58.2445 -53.8996 5.5867 -0.1561 0.9443 0.9797 -2.6623 1.6826 5.5867 -0.1561 0.9443 -22.1010 54.1855 -13.9559 -7.3890 33.4227 -9.5972 3.3789 19.8040 -5.6366 2.0967 -1018.3946 -508.9518 -101.6127 80.4350 -61.9119 35.3855 -5.5024 -43.5882 -8.7087 -235.6282 -173.9702 -104.1257 6.8829 -16.2364 8.7588 0 -722.2385043 5.098E-9 9.611E-5 0.7284082,-1.9793745,1.2509663,4.1535986,-0.1160509,0.7020624 C01 [X(C5H7N1O1S1)] -1.9281139 0.6438094 -0.2767295 @ -0.000219996 -0.000107303 -0.000052741 0.000001540 -0.000015622 -0.000001506 -0.000176467 -0.000218576 -0.000027502 -0.000094531 -0.000000251 0.000027921 0.000255484 -0.000050641 0.000035291 0.000248855 0.000085822 0.000014495 0.000065437 0.000329263 0.000043738 0.000000807 -0.000057296 -0.000008075 0.000003280 0.000013166 0.000003692 0.000016594 0.000000095 -0.000010607 -0.000045492 0.000011735 -0.000014161 -0.000045978 0.000014847 -0.000014236 -0.000018964 0.000008665 -0.000003104 -0.000007722 0.000004248 -0.000002070 0.000017153 -0.000018152 0.000008865 122.1246 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000176615 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6719.inp" -scrdir="/scratch/" chk=000176615-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 000176615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 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 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| 0.000348 0.000114 0.010873 0.003566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.0441857722 102 232 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.018250 0.000000 2.867053 3.556374 0.000000 2.861303 5.223729 2.561769 0.000000 1.906040 4.778410 3.071945 1.537131 0.000000 3.299270 4.873445 1.478477 1.544666 2.563293 0.000000 1.849666 2.441078 1.303050 2.914263 2.824797 2.443930 0.000000 2.808789 1.253310 2.390448 4.394292 4.236802 3.795761 1.503854 0.000000 3.039175 5.200327 2.875582 1.105978 2.172604 2.182439 3.101593 4.438618 0.000000 3.838053 6.316432 3.482088 1.107022 2.167071 2.168720 3.980977 5.469661 1.782322 0.000000 2.428741 5.431083 4.087763 2.197784 1.101422 3.527018 3.732998 5.058112 2.513446 2.529749 0.000000 2.470875 5.162516 3.392739 2.198476 1.102452 2.826983 3.244368 4.607453 3.102785 2.542026 1.795759 0.000000 3.771240 5.364277 2.092283 2.193036 2.862836 1.110237 3.009223 4.299835 3.102482 2.484624 3.867870 2.682630 0.000000 4.269745 5.574044 2.085562 2.190039 3.517786 1.105309 3.241880 4.422454 2.500863 2.516336 4.365554 3.847038 1.770084 0.000000 3.812342 2.085042 2.515497 4.897035 5.007956 3.992238 2.186789 1.115020 4.943661 5.919086 5.910587 5.327528 4.454283 4.402273 0.000000 C5H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:4,6,5,8,7,3,2,1/CRV:4.3,5.3,6.2,7.1/rA:15SO1N2CCCC3C3HHHHHHH/rB:;;;s1s4;s3s4;s1s3;s2s7;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 3.0757178 1.3566744 0.9762830 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= 2211 NPrTT= 10919 LenC2= 2131 LenP2D= 7556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -722.071300932315 -721.960573631628 0.110727300687 -722.205470790731 -0.244897159103 -722.225260961233 -0.019790170502 -722.237324339256 -0.012063378024 -722.238043005423 -0.000718666167 -722.238445899347 -0.000402893924 -722.238461918329 -0.000016018982 -722.238463897126 -0.000001978797 -722.238529310962 -0.000065413836 -722.238529365294 -0.000000054332 -722.238529371510 -0.000000006215 -722.238529418355 -0.000000046846 -722.238529431067 -0.000000012711 -722.238529431295 -0.000000000228 -722.238529431309 -0.000000000015 -722.238529431327 -0.000000000018 -722.238529431328 0.000000000000 -722.238529431 18 7.196375750315e+02 -2.556327094839e+03 6.874068046042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14778048. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14768926. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 2.32D+02 8.27D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 7.03D+01 1.49D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 2.69D-01 6.28D-02. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 2.03D-04 1.76D-03. 30 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 2.30D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 1.69D-12 1.92D-07. 1 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 3.06D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 217 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.028 -4.942 88.178 2.479 -0.960 45.149 190.695 -43.815 215.757 9.978 -7.014 72.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.400S 2017-09-20T16:46:11.000+02:00 -88.10327 -18.78202 -14.02425 -9.99994 -9.98202 -9.94919 -9.94614 -9.92715 -7.70399 -5.72650 -5.72223 -5.71409 -0.97302 -0.87421 -0.74779 -0.72078 -0.62741 -0.60834 -0.55321 -0.48064 -0.45283 -0.43998 -0.41393 -0.39774 -0.38020 -0.37803 -0.37074 -0.34722 -0.33959 -0.30080 -0.29246 -0.23239 -0.21731 -0.21280 -0.11944 -0.01191 -0.00593 0.01381 0.08055 0.09265 0.10129 0.10966 0.13322 0.14162 0.15131 0.17281 0.17812 0.18677 0.20089 0.25213 0.25758 0.26758 0.26971 0.28085 0.28277 0.30925 0.33630 0.35299 0.36461 0.37631 0.38444 0.42565 0.42888 0.45421 0.48312 0.51214 0.52328 0.56745 0.61700 0.62892 0.63182 0.66341 0.71262 0.72806 0.80685 0.82549 0.85909 0.86968 0.91095 0.93083 0.95110 1.02490 1.07058 1.08512 1.11340 1.14962 1.20780 1.26693 1.43023 1.63827 5.11320 5.13242 5.21625 7.39610 22.33881 22.47580 22.54270 22.56998 22.61457 31.50775 41.49599 191.64439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N C C C C C H H H H H H H 0.247707 -0.164577 0.025120 -0.364360 -0.674113 -0.453505 -0.220676 -0.081103 0.241717 0.220717 0.272024 0.268235 0.231705 0.244182 0.206926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C 0.247707 -0.164577 0.025120 0.098074 -0.133854 0.022382 -0.220676 0.125823 0.00000 -2.01481577e+00 3.74676403e-01 -9.71956241e-02 1.02028083e+02 -4.94156482e+00 8.81779368e+01 2.47925463e+00 -9.59735601e-01 4.51489175e+01 -9.6631 -0.0031 -0.0012 0.0018 15.3738 20.8354 74.9277 112.1960 182.2805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.7886 112.1926 182.2732 242.9584 311.6478 339.7702 404.5499 489.3311 524.2749 549.4281 612.2012 656.9420 832.9113 857.9838 893.4917 967.2211 992.0369 1037.7918 1076.7105 1130.3662 1150.5435 1191.7570 1255.1364 1292.3372 1332.3772 1343.2856 1352.6112 1439.8578 1450.6573 1455.1618 1583.2826 1624.3614 2945.1165 2972.9154 2996.2889 3033.0641 3039.4668 3060.9212 3110.3806 3.4386 3.7502 9.8437 2.2569 1.9595 7.4679 3.5945 4.2836 6.3088 4.7166 3.7686 5.1247 1.6253 2.2649 2.6817 1.7175 2.6260 1.6273 2.3842 6.0482 1.2300 1.3381 1.1714 1.2092 1.3200 1.2421 1.3253 1.1079 1.0835 1.0972 6.7345 9.7420 1.0885 1.0658 1.0612 1.0626 1.0936 1.0991 1.1078 0.0113 0.0278 0.1927 0.0785 0.1121 0.5079 0.3466 0.6043 1.0217 0.8389 0.8322 1.3031 0.6643 0.9823 1.2614 0.9467 1.5226 1.0326 1.6285 4.5532 0.9593 1.1197 1.0872 1.1899 1.3807 1.3205 1.4286 1.3533 1.3434 1.3688 9.9466 15.1447 5.5626 5.5501 5.6134 5.7593 5.9523 6.0672 6.3145 0.7025 2.3117 8.6025 7.5148 13.2575 3.6362 1.2956 0.4544 34.9074 20.7143 0.5286 53.3807 1.6603 6.2364 18.1564 2.9988 20.8252 4.1832 6.3414 51.2971 0.8482 1.3488 8.3117 16.2889 1.6796 1.4436 10.9655 9.2759 14.3304 15.0159 89.9145 141.6116 80.1828 22.2996 23.2527 17.3712 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