Gaussian 09 GINC-KIMIK2033 CBGUSER 000024181 EM64L-G09RevD.01 28-Apr-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 196.1368999999999 0 1 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14178.inp" -scrdir="/scratch/" chk=000024181.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 3 3 4 7 7 8 8 9 9 10 10 12 13 13 13 4 5 6 7 10 13 11 17 18 8 9 11 14 12 15 11 12 16 19 20 21 1.6349 1.4557 1.4547 1.7462 1.3622 1.4263 1.3623 0.9726 0.9862 1.3949 1.3949 1.3949 1.0869 1.3949 1.0863 1.3949 1.3948 1.0867 1.0946 1.0935 1.0946 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 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 A27 A28 A29 A30 A31 A32 A33 4 4 4 5 5 6 10 11 1 1 1 8 7 7 11 7 7 12 2 2 11 3 3 8 9 9 10 2 2 2 19 19 20 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 17 18 8 9 9 11 14 14 12 15 15 11 12 12 8 10 10 10 16 16 19 20 21 20 21 21 106.9558 108.0879 105.2236 120.6593 107.9821 106.9461 117.025 109.0687 115.3831 120.0131 119.9893 119.9975 119.9944 120.4944 119.5098 120.0086 121.3319 118.6576 120.5579 119.4377 120.0044 119.4523 120.5448 120.0028 119.9923 119.6151 120.3924 110.4928 108.2595 110.632 108.6527 110.0912 108.6489 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|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 D33 D34 D35 D36 D37 D38 D39 D40 5 6 7 4 4 5 5 6 6 13 13 10 10 10 17 17 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 2 2 12 12 2 2 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 7 7 7 7 7 7 10 10 13 13 13 11 11 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 8 9 8 9 8 9 11 12 19 20 21 8 10 11 14 11 14 12 15 12 15 3 10 3 10 10 16 10 16 3 8 3 8 9 16 9 16 -52.834 175.8354 61.8402 -90.0052 89.9977 23.9542 -156.0429 155.2048 -24.7923 -90.0024 89.9696 -61.6259 179.5022 60.5537 -0.0813 179.9102 -179.9969 0.4457 0.0002 -179.5572 -179.9937 -0.5031 0.0092 179.4999 179.9865 -0.005 -0.4517 179.5568 -0.0138 179.8519 -179.518 0.3478 -0.0192 179.9723 -179.991 0.0004 -179.9632 0.1721 0.009 -179.8557 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|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-06 104 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4418 LenP2D= 14991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.24D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00275 0.00624 0.01463 0.01755 0.01983 0.02153 0.02158 0.02163 0.02166 0.02175 0.02226 0.02365 0.02885 0.09804 0.10485 0.10555 0.11807 0.13235 0.15779 0.15863 0.15981 0.16066 0.16105 0.16306 0.16843 0.17749 0.18232 0.19391 0.22165 0.22714 0.24300 0.24624 0.24889 0.25790 0.27966 0.29445 0.34373 0.34509 0.34620 0.35205 0.35230 0.35485 0.38474 0.41282 0.42441 0.45239 0.46413 0.47101 0.48755 0.50103 0.50241 0.52832 0.54367 0.67686 0.87377 0.91667 RFO step: Lambda=-3.65142002D-07. 1 2 3 0.00175283 0.00000425 0.00000000 0.00000322 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A27 A28 A29 A30 A31 A32 A33 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 D33 D34 D35 D36 D37 D38 D39 D40 3.52227 3.06103 3.05860 3.50621 2.62388 2.79589 2.65757 1.86933 1.89309 2.65164 2.65223 2.66473 2.07355 2.65793 2.06566 2.70754 2.68178 2.06625 2.07872 2.07916 2.08573 1.89200 1.88090 1.68538 2.10580 1.91371 1.93795 2.13093 1.93365 1.87040 2.04817 2.07862 2.15631 2.07151 2.09230 2.11889 2.04384 2.11646 2.12285 2.21107 1.99487 2.07632 2.12094 2.07143 2.09072 2.12717 2.11158 2.04441 1.93977 1.81345 1.93293 1.93669 1.91390 1.92547 1.28027 -1.02589 -3.02606 -1.65854 1.49624 0.30046 -2.82795 2.67122 -0.45719 0.38488 -2.80360 -1.22143 2.97785 0.91055 -0.00296 3.12372 -3.12332 -0.01476 0.00445 3.11301 3.13615 0.00342 0.00861 -3.12412 3.09966 -0.02685 -0.00838 -3.13489 0.00101 3.13498 3.13370 -0.01551 0.00168 3.12862 -3.09106 0.03588 -3.12157 0.02736 -0.02296 3.12597 -0.00022 0.00002 -0.00003 -0.00002 0.00001 0.00007 0.00002 0.00002 -0.00002 0.00001 0.00007 0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00022 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00013 0.00011 0.00002 0.00010 -0.00009 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00106 0.00023 0.00004 0.00008 0.00033 0.00039 -0.00018 0.00002 -0.00009 -0.00006 0.00004 0.00010 0.00006 0.00001 0.00000 -0.00004 0.00005 0.00003 0.00012 -0.00004 -0.00004 0.00006 0.00039 -0.00038 -0.00029 0.00012 0.00010 -0.00054 0.00018 0.00105 -0.00016 0.00031 -0.00015 0.00024 0.00005 -0.00028 -0.00003 0.00026 -0.00022 0.00005 -0.00003 -0.00004 0.00005 0.00009 -0.00013 0.00013 -0.00010 -0.00002 0.00007 -0.00016 -0.00005 -0.00003 -0.00022 0.00040 -0.00121 -0.00116 -0.00122 -0.00083 -0.00039 -0.00090 -0.00046 -0.00112 -0.00067 0.00276 0.00227 0.00075 0.00084 0.00048 -0.00094 -0.00084 0.00041 0.00044 -0.00006 -0.00002 -0.00040 -0.00079 0.00007 -0.00031 0.00042 0.00031 0.00037 0.00027 -0.00036 -0.00019 0.00004 0.00021 -0.00120 -0.00109 -0.00069 -0.00059 0.00106 0.00089 0.00061 0.00045 -0.00062 0.00002 -0.00008 0.00001 0.00001 0.00006 0.00004 0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00008 -0.00020 0.00010 0.00018 -0.00014 -0.00005 -0.00020 -0.00003 -0.00012 0.00002 -0.00006 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00014 0.00016 -0.00016 0.00012 0.00004 0.00007 -0.00007 0.00000 -0.00002 0.00010 -0.00008 -0.00012 0.00011 -0.00013 0.00013 0.00006 -0.00004 -0.00247 -0.00262 -0.00256 -0.00026 -0.00038 -0.00017 -0.00028 -0.00007 -0.00019 0.00133 0.00150 -0.00022 -0.00037 -0.00032 -0.00021 -0.00014 0.00007 -0.00011 0.00019 0.00001 -0.00013 0.00018 -0.00025 0.00006 0.00000 -0.00008 0.00019 0.00011 0.00020 0.00014 -0.00011 -0.00017 0.00014 0.00022 -0.00004 0.00003 -0.00025 -0.00019 -0.00010 -0.00004 -0.00167 0.00025 -0.00004 0.00009 0.00034 0.00045 -0.00014 0.00004 -0.00012 -0.00006 0.00009 0.00008 0.00007 -0.00003 0.00001 -0.00004 0.00005 0.00003 0.00007 -0.00004 0.00001 0.00014 0.00019 -0.00028 -0.00011 -0.00002 0.00005 -0.00074 0.00016 0.00093 -0.00014 0.00025 -0.00011 0.00020 0.00005 -0.00025 -0.00005 0.00011 -0.00006 -0.00011 0.00009 0.00000 0.00012 0.00001 -0.00013 0.00011 0.00000 -0.00010 -0.00005 -0.00005 -0.00018 0.00010 -0.00016 0.00036 -0.00368 -0.00378 -0.00378 -0.00109 -0.00076 -0.00107 -0.00074 -0.00119 -0.00086 0.00409 0.00377 0.00053 0.00047 0.00017 -0.00116 -0.00098 0.00048 0.00033 0.00014 -0.00001 -0.00053 -0.00061 -0.00018 -0.00026 0.00042 0.00024 0.00056 0.00038 -0.00015 -0.00005 -0.00007 0.00003 -0.00106 -0.00088 -0.00073 -0.00055 0.00080 0.00070 0.00051 0.00041 3.52060 3.06128 3.05855 3.50629 2.62422 2.79635 2.65743 1.86937 1.89297 2.65158 2.65232 2.66480 2.07361 2.65790 2.06567 2.70750 2.68183 2.06628 2.07879 2.07912 2.08574 1.89213 1.88109 1.68510 2.10569 1.91370 1.93800 2.13019 1.93380 1.87133 2.04803 2.07886 2.15621 2.07171 2.09235 2.11864 2.04379 2.11657 2.12279 2.21097 1.99497 2.07632 2.12106 2.07144 2.09059 2.12728 2.11158 2.04431 1.93972 1.81340 1.93275 1.93679 1.91373 1.92582 1.27659 -1.02967 -3.02984 -1.65963 1.49547 0.29939 -2.82869 2.67003 -0.45805 0.38897 -2.79983 -1.22090 2.97832 0.91072 -0.00412 3.12274 -3.12284 -0.01443 0.00458 3.11300 3.13562 0.00281 0.00843 -3.12438 3.10008 -0.02662 -0.00781 -3.13452 0.00085 3.13493 3.13363 -0.01548 0.00062 3.12775 -3.09179 0.03533 -3.12077 0.02806 -0.02245 3.12638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000044 0.007075 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.603156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 3 3 4 7 7 8 8 9 9 10 10 12 13 13 13 4 5 6 7 10 13 11 17 18 8 9 11 14 12 15 11 12 16 19 20 21 1.8639 1.6198 1.6185 1.8554 1.3885 1.4795 1.4063 0.9892 1.0018 1.4032 1.4035 1.4101 1.0973 1.4065 1.0931 1.4328 1.4191 1.0934 1.1 1.1002 1.1037 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A27 A28 A29 A30 A31 A32 A33 4 4 4 5 5 6 10 11 1 1 1 8 7 7 11 7 7 12 2 2 11 3 3 8 9 9 10 2 2 2 19 19 20 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 17 18 8 9 9 11 14 14 12 15 15 11 12 12 8 10 10 10 16 16 19 20 21 20 21 21 108.4035 107.7675 96.5651 120.6536 109.6477 111.0362 122.0932 110.7898 107.1659 117.3517 119.096 123.5476 118.6888 119.8801 121.4033 117.1035 121.2642 121.6303 126.6851 114.2977 118.9645 121.521 118.684 119.7895 121.8779 120.9846 117.1362 111.1405 103.903 110.7489 110.964 109.6582 110.3211 -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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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|-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 D32 D33 D34 D35 D36 D37 D38 D39 5 6 7 4 4 5 5 6 6 13 13 10 10 10 17 17 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 2 2 12 12 2 2 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 4 4 7 7 7 7 7 7 10 10 13 13 13 11 11 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 18 18 18 8 9 8 9 8 9 11 12 19 20 21 8 10 11 14 11 14 12 15 12 15 3 10 3 10 10 16 10 16 3 8 3 8 9 16 9 73.354 -58.7793 -173.3807 -95.0273 85.7282 17.2151 -162.0294 153.0495 -26.195 22.0522 -160.6345 -69.9828 170.6181 52.1707 -0.1696 178.9759 -178.9532 -0.8455 0.2548 178.3624 179.688 0.196 0.4931 -178.9989 177.5977 -1.5386 -0.4799 -179.6162 0.0578 179.6213 179.5477 -0.8888 0.0962 179.2569 -177.1049 2.0558 -178.853 1.5675 -1.3155 -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 = 0.0001|-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 = 0.0|-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 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.898168 0.000000 5.104916 2.779832 0.000000 1.634905 6.521315 5.710199 0.000000 1.455744 6.499607 5.116122 2.486017 0.000000 1.454661 6.470600 6.168166 2.503142 2.528815 0.000000 1.746233 4.151942 3.655370 2.687298 2.595783 2.578013 0.000000 2.726174 3.664077 2.381194 3.493379 2.948062 3.830429 1.394936 0.000000 2.725815 3.655105 4.151870 3.492963 3.847460 2.926731 1.394891 2.416031 0.000000 4.535994 1.362225 2.394395 5.209882 5.174318 5.151275 2.789761 2.416094 2.415853 0.000000 4.024266 2.394519 1.362261 4.707892 4.325344 4.961500 2.415982 1.394879 2.789650 1.394947 0.000000 4.024137 2.380915 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74092 1.22756 0.97479 1.00665 1.16741 0.35040 1.80040 1.80127 1.79712 0.20792 0.20667 0.20881 0.76065 0.77168 0.71214 0.45067 0.22191 0.41527 1.13215 0.85960 0.93087 0.88760 0.99844 1.38259 1.10851 0.16509 0.46801 0.32678 1.13224 0.85947 0.94863 0.88437 1.18647 0.98428 1.31115 0.38788 0.18518 0.51079 1.13234 0.85942 0.93984 0.94517 1.26067 1.17192 1.03165 0.52644 0.40173 0.31143 1.13255 0.85904 0.95973 1.00875 1.23296 1.01464 1.15744 0.45923 0.31619 0.40470 1.13258 0.85898 0.96506 1.01556 1.23119 1.00610 1.15713 0.44417 0.30243 0.40832 1.17421 0.81389 0.74680 0.55802 0.85251 0.95441 0.86995 -0.08892 0.08276 0.24429 1.17425 0.81403 0.74168 0.55792 0.91052 0.94311 0.81105 -0.00898 0.20489 0.25088 1.17433 0.81405 0.75159 0.53448 0.93132 0.94012 0.76531 -0.01181 0.10313 0.19955 1.17433 0.81393 0.77200 0.28393 0.79691 0.95091 0.83272 -0.04118 -0.01226 0.19218 1.17434 0.81390 0.77572 0.26200 0.90928 0.84307 0.82985 -0.01988 -0.02957 0.19012 1.17435 0.81403 0.75526 0.52528 0.92518 0.94172 0.76984 0.01953 0.14149 0.23892 1.17431 0.81433 0.74887 0.67602 0.90465 0.97616 0.77933 0.16968 0.18427 0.10438 0.51228 0.21856 0.51145 0.20472 0.51300 0.21752 0.49141 0.14378 0.47065 0.13173 0.51878 0.26303 0.51612 0.24118 0.51746 0.24931 -4.7097 -1.8028 1.0078 5.1427 -100.9613 -74.1402 -84.6338 -7.8176 14.9122 -3.6706 -14.3829 12.4382 1.9446 -7.8176 14.9122 -3.6706 -148.5749 -18.0650 12.1903 -35.3814 2.7148 -4.2047 -19.0062 -6.8905 11.1071 -10.2244 -3143.8867 -501.9972 -236.7952 -91.3744 122.5255 21.6007 5.3600 1.9349 -12.7238 -665.0899 -565.0166 -149.0036 -38.4863 27.9767 -12.4330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032900 0.000000 5.247273 2.939747 0.000000 1.863905 6.525387 5.835947 0.000000 1.619825 6.766657 5.277260 2.829195 0.000000 1.618540 6.763382 6.491025 2.816913 2.813696 0.000000 1.855405 4.177815 3.721238 2.776232 2.843841 2.866728 0.000000 2.793529 3.773722 2.457584 3.570430 3.085251 4.084742 1.403185 0.000000 2.818672 3.677115 4.261985 3.487466 4.110041 3.191984 1.403499 2.472934 0.000000 4.650953 1.388499 2.442299 5.210317 5.399625 5.457300 2.795758 2.459416 2.469916 0.000000 4.113694 2.521457 1.406326 4.749894 4.478423 5.244003 2.420135 1.410112 2.856525 1.432766 0.000000 4.115583 2.358705 3.733051 4.668329 5.221913 4.575878 2.397255 2.820976 1.406514 1.419136 2.456843 0.000000 7.021863 1.479523 2.792910 7.394955 7.542115 7.951169 5.196208 4.460697 4.951825 2.509946 3.066873 3.729936 0.000000 2.887635 4.699863 2.729743 3.657968 2.589420 4.358365 2.169570 1.097274 3.453453 3.465278 2.192002 3.917604 5.178802 0.000000 2.954014 4.546184 5.354716 3.530301 4.454115 2.786032 2.181077 3.459417 1.093100 3.465598 3.949409 2.187635 5.893575 4.346139 0.000000 4.998771 2.506491 4.589718 5.460974 6.215606 5.215463 3.404105 3.913803 2.181117 2.150576 3.431970 1.093411 3.944585 5.010657 2.542721 0.000000 5.156724 3.917063 0.989207 5.759324 4.896262 6.519907 3.901088 2.510019 4.718991 3.276931 1.985909 4.440366 3.737838 2.356748 5.793253 5.384891 0.000000 2.362177 7.515625 6.771334 1.001778 3.093485 2.967052 3.666557 4.478838 4.350900 6.194383 5.713822 5.596975 8.395960 4.446178 4.235453 6.347478 6.628969 0.000000 7.164986 2.138443 2.405152 7.721732 7.470773 8.153808 5.396096 4.468657 5.356262 2.905663 3.074947 4.249316 1.100010 5.030512 6.359083 4.609868 3.258848 8.709022 0.000000 7.959296 2.044943 3.879247 8.301930 8.567905 8.784636 6.112359 5.491816 5.688929 3.340913 4.111183 4.360259 1.100242 6.255916 6.538400 4.313717 4.815182 9.302918 1.812894 0.000000 6.948011 2.136405 2.751759 7.067612 7.442571 8.015208 5.193309 4.392921 5.078838 2.786165 3.096396 3.990185 1.103719 5.024744 6.037194 4.310270 3.588783 8.060502 1.801413 1.808916 0.000000 1.6241162 0.3566075 0.3189392 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4363 LenP2D= 14683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.28D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1044.06914739657 -1044.01774929350 0.051398103069 -1044.42941905619 -0.411669762688 -1044.50216214731 -0.072743091114 -1044.58709290349 -0.084930756183 -1044.59273278889 -0.005639885404 -1044.59479411732 -0.002061328424 -1044.59498732452 -0.000193207198 -1044.59499775143 -0.000010426914 -1044.59499864419 -0.000000892759 -1044.59495488045 0.000043763740 -1044.59495503050 -0.000000150049 -1044.59495498201 0.000000048485 -1044.59495510039 -0.000000118373 -1044.59495510371 -0.000000003327 -1044.59495510389 -0.000000000176 -1044.59495510392 -0.000000000031 -1044.59495510393 -0.000000000008 -1044.59495510392 0.000000000010 -1044.59495510 19 1.042697418279e+03 -4.354694800314e+03 1.320363620827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85295088e+00 -7.09283523e-01 3.96486767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.071642725 0.003397988 0.035689142 -0.018227046 -0.000961942 0.029307306 -0.027674781 -0.007191289 0.000780565 0.030632447 0.005850899 0.081478462 0.036380407 -0.147502655 -0.078294341 0.058922722 0.140773511 -0.051686797 -0.046647396 0.003478404 0.010211251 0.009853798 -0.002726442 0.002460182 0.006866170 0.014965214 0.002457290 -0.000987790 0.011246027 -0.003586156 0.017168268 -0.003455091 -0.001349201 0.006031607 0.003366625 -0.000705402 -0.011320951 -0.000411156 -0.014500845 0.005088571 -0.006408338 -0.003024688 0.006291697 0.002655026 -0.001439939 -0.004892292 0.002652465 0.000943738 0.004451947 -0.015833185 -0.001650051 0.000697948 -0.005123028 0.002455798 0.002094286 0.007001791 -0.006706345 -0.003635805 -0.000045548 0.003947312 0.000548918 -0.005729276 -0.006787278 0.147502655 0.034594126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.67909609306 -1044.67914325068 -0.000047157624 -1044.67912568348 0.000017567206 -1044.67914398938 -0.000018305909 -1044.67914477721 -0.000000787827 -1044.67914487100 -0.000000093785 -1044.67914490351 -0.000000032517 -1044.67914490501 -0.000000001493 -1044.67914490508 -0.000000000077 -1044.67914490507 0.000000000018 -1044.67914491 10 1.040771208925e+03 -4.274939912639e+03 1.282372757922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322312 -18.824773 -18.813431 -18.802551 -18.785722 -18.785400 -10.005783 -10.000417 -9.972605 -9.957904 -9.950515 -9.943556 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22733 0.97809 1.00483 1.16341 0.54149 1.79833 1.79662 1.79498 0.20873 0.20780 0.21030 0.71884 0.70911 0.65967 0.48522 0.27827 0.48595 1.13230 0.85941 0.94299 0.89912 0.95801 1.17249 1.30367 0.15248 0.37270 0.47391 1.13229 0.85946 0.94538 0.90486 1.16451 1.00558 1.28919 0.41235 0.23515 0.50490 1.13266 0.85919 0.96535 0.95982 1.07115 1.32074 0.94318 0.38003 0.57133 0.36482 1.13288 0.85886 0.98357 1.01129 1.23560 0.92462 1.09756 0.49730 0.34159 0.42729 1.13289 0.85885 0.98433 1.01237 1.13540 0.93135 1.18828 0.44361 0.34310 0.47380 1.17438 0.81393 0.74866 0.57792 0.77105 0.93978 0.88357 -0.08649 -0.00902 0.23132 1.17429 0.81407 0.74357 0.56793 0.89491 0.93868 0.81241 -0.01434 0.21395 0.23526 1.17436 0.81410 0.75326 0.53965 0.92744 0.91639 0.77793 0.05057 0.07171 0.21069 1.17444 0.81401 0.77482 0.31413 0.78655 0.92332 0.82631 -0.03294 0.02051 0.18360 1.17440 0.81402 0.76824 0.30901 0.87553 0.83173 0.83698 -0.02257 -0.03532 0.19768 1.17436 0.81409 0.75315 0.54255 0.90728 0.92815 0.78706 0.00064 0.15714 0.22986 1.17438 0.81429 0.75256 0.68447 0.77621 0.86767 0.98155 0.10878 0.13441 0.20169 0.50345 0.21742 0.50709 0.21025 0.50866 0.22173 0.47897 0.14731 0.47445 0.14463 0.51098 0.23651 0.51334 0.25260 0.51217 0.26021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O C C C C C C C H H H H H H H H 0.989956 -0.267081 -0.453664 -0.568277 -0.510564 -0.503975 -0.045099 -0.380718 -0.236100 0.215244 0.250308 -0.294271 -0.495994 0.279128 0.282664 0.269612 0.373723 0.380928 0.252501 0.234059 0.227620 0.00000 -1.86511987e+00 -6.26232509e-01 3.53327654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7407 -1.5917 0.8981 5.0807 -84.3592 -78.8500 -85.0963 2.9791 8.4607 2.8615 -1.5907 3.9185 -2.3278 2.9791 8.4607 2.8615 -134.6741 -17.1177 19.9419 -40.6231 -20.3904 51.8154 -10.7541 -8.1357 4.6662 -11.3273 -3013.6077 -548.4370 -311.4798 11.8995 28.0913 116.6539 -2.0384 -144.7017 -41.7763 -730.9920 -540.0787 -154.6616 -43.8033 -37.2808 26.9665 0 -1044.6791449 8.901E-9 5.877E-5 -1.1826684,2.913316,-1.7306476,2.2148511,6.2903554,2.1274895 C01 [X(C7H8O5S1)] -1.8651199 -0.6262325 0.3533277 @ -0.000005659 -0.000029785 0.000182945 0.000001606 0.000094694 -0.000164747 -0.000063112 0.000055516 -0.000001670 0.000049560 0.000104649 -0.000218306 0.000004078 -0.000018287 -0.000007989 -0.000033159 -0.000014707 0.000040524 0.000069038 -0.000074644 -0.000000808 0.000016751 0.000071162 0.000047001 -0.000080724 0.000074140 -0.000007978 -0.000009198 -0.000040541 0.000078226 -0.000007838 -0.000036756 -0.000024028 0.000104806 -0.000006665 0.000024592 -0.000053160 -0.000038916 0.000100008 -0.000007113 -0.000019776 -0.000021673 0.000022287 -0.000006481 0.000009081 -0.000020728 0.000002287 0.000005038 0.000000908 -0.000022373 -0.000006269 -0.000034447 -0.000052755 0.000008551 0.000006709 -0.000023383 -0.000028107 0.000013597 0.000010589 -0.000007086 0.000025798 -0.000027968 -0.000007307 196.1368999999999 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000024181 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8O5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.1368999999999 0 1 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31341.inp" -scrdir="/scratch/" chk=000024181-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 000024181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000225 0.000071 0.123209 0.036806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.1168131490 154 356 154 53 53 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032900 0.000000 5.247273 2.939747 0.000000 1.863905 6.525387 5.835947 0.000000 1.619826 6.766656 5.277260 2.829195 0.000000 1.618540 6.763381 6.491025 2.816913 2.813696 0.000000 1.855405 4.177814 3.721239 2.776232 2.843841 2.866728 0.000000 2.793528 3.773722 2.457584 3.570430 3.085251 4.084742 1.403186 0.000000 2.818671 3.677115 4.261985 3.487466 4.110041 3.191983 1.403498 2.472934 0.000000 4.650953 1.388498 2.442299 5.210317 5.399626 5.457300 2.795758 2.459416 2.469917 0.000000 4.113694 2.521456 1.406326 4.749894 4.478424 5.244003 2.420135 1.410113 2.856525 1.432766 0.000000 4.115582 2.358705 3.733051 4.668329 5.221913 4.575877 2.397254 2.820976 1.406514 1.419137 2.456843 0.000000 7.021862 1.479523 2.792910 7.394956 7.542115 7.951168 5.196208 4.460698 4.951826 2.509945 3.066873 3.729936 0.000000 2.887635 4.699862 2.729742 3.657968 2.589421 4.358365 2.169570 1.097273 3.453452 3.465278 2.192002 3.917604 5.178802 0.000000 2.954014 4.546183 5.354716 3.530302 4.454116 2.786032 2.181077 3.459417 1.093100 3.465598 3.949409 2.187635 5.893575 4.346139 0.000000 4.998771 2.506490 4.589718 5.460974 6.215606 5.215462 3.404105 3.913803 2.181117 2.150576 3.431970 1.093411 3.944584 5.010657 2.542720 0.000000 5.156724 3.917062 0.989207 5.759324 4.896263 6.519907 3.901089 2.510019 4.718991 3.276930 1.985909 4.440366 3.737838 2.356748 5.793253 5.384891 0.000000 2.362177 7.515625 6.771335 1.001778 3.093485 2.967052 3.666557 4.478838 4.350900 6.194384 5.713822 5.596975 8.395960 4.446179 4.235454 6.347479 6.628969 0.000000 7.164986 2.138444 2.405151 7.721732 7.470773 8.153808 5.396096 4.468657 5.356262 2.905662 3.074947 4.249316 1.100010 5.030511 6.359082 4.609868 3.258847 8.709022 0.000000 7.959296 2.044944 3.879247 8.301931 8.567906 8.784636 6.112359 5.491817 5.688930 3.340913 4.111183 4.360260 1.100242 6.255916 6.538400 4.313717 4.815182 9.302918 1.812894 0.000000 6.948011 2.136406 2.751760 7.067612 7.442572 8.015208 5.193310 4.392922 5.078839 2.786166 3.096397 3.990186 1.103720 5.024744 6.037194 4.310271 3.588783 8.060503 1.801412 1.808916 0.000000 C7H8O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,9,12,8,7,11,10,3,4,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s1;s1;s1;s7;s7;s2;s3s8s10;s9s10;s2;s8;s9;s12;s3;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6241162 0.3566075 0.3189392 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= 4851 NPrTT= 24606 LenC2= 4363 LenP2D= 14683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.28D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1044.10977971991 -1043.86489002013 0.244889699772 -1044.07937032310 -0.214480302967 -1043.54740312256 0.531967200540 -1044.59193340327 -1.044530280714 -1044.48582379662 0.106109606657 -1044.56311959893 -0.077295802311 -1044.67316836572 -0.110048766790 -1044.67857399857 -0.005405632857 -1044.67901059185 -0.000436593280 -1044.67904747198 -0.000036880126 -1044.67905095421 -0.000003482234 -1044.67912415445 -0.000073200232 -1044.67912384308 0.000000311364 -1044.67912417363 -0.000000330545 -1044.67912433484 -0.000000161209 -1044.67912442664 -0.000000091803 -1044.67912442977 -0.000000003133 -1044.67912443005 -0.000000000283 -1044.67912443008 -0.000000000030 -1044.67912443008 0.000000000001 -1044.67912443008 0.000000000006 -1044.67912443 22 1.040771242805e+03 -4.274939924202e+03 1.282372743818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.11D-15 1.52D-09 XBig12= 4.62D+02 1.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 2.44D+02 4.25D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 7.95D-01 2.00D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 1.08D-03 4.99D-03. 57 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 1.81D-07 4.06D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 1.51D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 1.64D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.655 1.523 118.734 0.601 0.241 71.010 340.040 9.118 307.268 13.348 1.956 154.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.200S 2017-04-29T15:45:16.000+02:00 -88.32231 -18.82477 -18.81343 -18.80255 -18.78571 -18.78540 -10.00578 -10.00042 -9.97260 -9.95790 -9.95052 -9.94356 -9.93586 -7.91280 -5.93240 -5.93140 -5.93001 -1.00699 -1.00426 -0.98425 -0.91780 -0.90144 -0.81857 -0.73582 -0.71425 -0.67288 -0.63629 -0.60147 -0.56006 -0.52931 -0.49307 -0.48372 -0.47018 -0.46767 -0.42762 -0.42219 -0.41618 -0.40670 -0.39271 -0.38377 -0.37062 -0.36217 -0.34476 -0.33332 -0.31531 -0.29088 -0.28655 -0.27586 -0.26546 -0.25958 -0.24755 -0.24518 -0.21332 -0.12193 -0.08523 -0.06284 -0.03462 -0.00299 -0.00257 0.01146 0.03078 0.04868 0.07151 0.07866 0.11086 0.12478 0.14302 0.14640 0.16658 0.16888 0.17776 0.20352 0.21295 0.21795 0.23013 0.25629 0.26524 0.27711 0.29860 0.30702 0.32525 0.33288 0.34576 0.35085 0.36650 0.37345 0.38234 0.38616 0.39765 0.40446 0.42652 0.43291 0.45612 0.47507 0.50053 0.52014 0.53853 0.55061 0.58653 0.59073 0.59830 0.60778 0.61932 0.65548 0.66098 0.68137 0.71936 0.73053 0.74561 0.78050 0.78232 0.79153 0.80353 0.80908 0.81668 0.84009 0.86837 0.87570 0.91506 0.93968 0.96058 0.98696 1.00338 1.04411 1.05597 1.07201 1.09489 1.11562 1.16617 1.24877 1.29332 1.29931 1.38742 1.40727 1.58273 1.70076 1.74757 5.00783 5.04585 5.08071 7.30135 22.22540 22.48916 22.51759 22.54870 22.60080 22.66155 22.74188 41.35244 41.40835 41.44719 41.48966 41.53567 191.53407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O C C C C C C C H H H H H H H H 0.990119 -0.267091 -0.453669 -0.568329 -0.510610 -0.504050 -0.045180 -0.380432 -0.236090 0.215280 0.250151 -0.294303 -0.495972 0.279058 0.282670 0.269625 0.373730 0.380931 0.252501 0.234059 0.227603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O O C C C C C C C 0.990119 -0.267091 -0.079939 -0.187399 -0.510610 -0.504050 -0.045180 -0.101374 0.046580 0.215280 0.250151 -0.024678 0.218191 0.00000 1.77609593e+00 5.45961733e-01 7.36975257e-01 1.84654864e+02 1.52306000e+00 1.18733546e+02 6.01306082e-01 2.40567766e-01 7.10095036e+01 -12.7622 -7.6477 -0.0316 -0.0013 0.0012 0.0015 27.1682 31.1371 76.7389 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 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