Gaussian 09 GINC-KIMIK2031 CBGUSER 000091997 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.16009999999994 0 1 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2351.inp" -scrdir="/scratch/" chk=000091997.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 000091997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 9 12 6 8 8 5 6 13 14 7 15 16 17 18 19 20 21 9 10 11 22 12 23 24 1.6948 1.7123 1.4209 1.3729 1.2268 1.5261 1.522 1.0972 1.0973 1.5203 1.0962 1.0961 1.0964 1.0963 1.0947 1.0947 1.0945 1.4637 1.3549 1.4249 1.0826 1.3774 1.0823 1.0809 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 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 A34 A35 A36 A37 A38 A39 A40 A41 9 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 4 4 17 5 5 5 19 19 20 2 2 3 1 1 8 9 9 11 10 10 12 1 1 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 8 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 3 9 9 8 10 10 11 22 22 12 23 23 11 24 24 90.7229 116.3689 111.6717 110.292 110.2366 109.4197 109.2252 105.821 111.5004 109.8861 109.8584 109.0388 109.2395 107.2147 108.8547 109.3943 109.466 110.0022 109.9861 109.1229 111.0093 110.988 110.2645 108.3007 108.0788 108.0936 123.7123 111.2664 125.0213 118.0337 114.3288 127.6376 110.8438 125.3431 123.8131 112.0613 124.5845 123.3541 112.0432 120.3433 127.6135 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 9 9 8 8 8 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 3 3 1 1 8 8 9 9 22 22 10 10 23 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 12 12 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 10 11 24 4 17 18 3 9 7 15 16 7 15 16 7 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 1 24 1 24 179.9751 -0.0046 0.0078 -179.9968 179.998 59.7717 -59.7523 -0.0004 -179.956 178.232 57.2127 -60.5145 -59.8721 179.1087 61.3815 56.6221 -64.3971 177.8757 -179.3556 -59.5056 60.7166 58.2472 178.0972 -61.6806 -57.1629 62.687 -177.0907 -60.3351 60.1688 179.9192 61.1772 -178.3189 -58.5685 178.0517 -61.4444 58.306 179.9733 -0.05 0.0184 179.995 0.0003 -179.9982 -179.9771 0.0245 0.0057 -179.9917 -179.9959 0.0068 -0.0091 179.9959 179.9883 -0.0067 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|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-06 127 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4505 LenP2D= 14895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.51D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00472 0.00494 0.01246 0.01382 0.01845 0.01923 0.02010 0.02050 0.02153 0.02223 0.02372 0.03620 0.03702 0.04752 0.04916 0.05002 0.05393 0.05569 0.05605 0.06282 0.08220 0.08374 0.10914 0.12092 0.12203 0.13593 0.13834 0.15370 0.16000 0.16001 0.16030 0.16067 0.19146 0.21659 0.21974 0.22162 0.22527 0.23060 0.24441 0.25027 0.26669 0.27268 0.29975 0.30248 0.30427 0.33134 0.33990 0.34013 0.34090 0.34102 0.34110 0.34186 0.34274 0.34298 0.34569 0.35675 0.35743 0.35988 0.36935 0.37822 0.42468 0.47556 0.50775 0.51112 0.88076 RFO step: Lambda=-8.42949944D-08. 1 2 0.00055506 0.00000020 0.00000020 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 A38 A39 A40 A41 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41368 3.37601 2.82235 2.64806 2.37774 2.92457 2.88792 2.09204 2.09205 2.91666 2.09551 2.09539 2.09023 2.09029 2.09027 2.09036 2.08835 2.77315 2.63300 2.71427 2.06288 2.62763 2.06416 2.05781 1.56544 2.01392 1.94825 1.91617 1.91609 1.90735 1.90703 1.86711 1.96170 1.91046 1.91047 1.91060 1.91099 1.85665 1.86897 1.89308 1.89287 1.96033 1.96049 1.88608 1.93793 1.93837 1.94256 1.87919 1.88164 1.88150 2.15321 1.93840 2.19158 2.07795 1.94500 2.26023 1.97960 2.12642 2.17716 1.97247 2.16116 2.14955 1.96226 2.07581 2.24511 3.14134 0.00000 -0.00002 3.14154 3.13544 1.01606 -1.02830 -0.00116 3.14054 3.13415 1.00715 -1.02152 -1.03117 3.12502 1.09634 1.01674 -1.11026 -3.13894 3.13836 -1.06841 1.06211 1.01538 3.09180 -1.06087 -1.02216 1.05425 -3.09842 -1.04666 1.04376 3.14021 1.08026 -3.11250 -1.01605 3.10931 -1.08345 1.01300 3.13986 -0.00204 -0.00162 3.13966 0.00002 3.14152 -3.14128 0.00022 -0.00003 3.14148 -3.14153 -0.00002 0.00003 -3.14152 -3.14148 0.00015 -0.00003 -0.00002 0.00010 -0.00002 0.00004 0.00000 0.00003 0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00005 0.00010 0.00001 0.00001 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00015 -0.00008 -0.00006 -0.00004 0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00013 0.00003 0.00009 0.00000 0.00006 0.00000 0.00002 0.00008 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00015 -0.00010 -0.00004 0.00001 0.00003 -0.00001 0.00010 -0.00009 -0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00005 -0.00011 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 0.00005 0.00002 0.00002 0.00003 0.00000 0.00008 0.00012 0.00006 0.00006 0.00009 0.00004 0.00011 0.00014 0.00009 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00037 0.00000 0.00006 -0.00001 0.00004 0.00002 0.00001 0.00013 0.00004 0.00005 0.00002 0.00002 0.00004 0.00004 0.00002 0.00005 0.00015 -0.00004 0.00001 0.00007 0.00002 0.00000 -0.00007 0.00004 0.00002 -0.00005 -0.00003 -0.00002 -0.00003 0.00011 0.00002 -0.00005 -0.00004 0.00007 0.00004 -0.00005 -0.00003 -0.00001 -0.00006 0.00011 0.00008 -0.00009 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00013 -0.00005 -0.00008 0.00002 0.00005 -0.00007 -0.00005 0.00016 -0.00011 -0.00002 -0.00009 0.00010 0.00008 0.00015 -0.00023 0.00008 0.00013 -0.00018 -0.00006 -0.00073 -0.00084 -0.00069 0.00001 0.00001 0.00062 0.00055 0.00066 0.00058 0.00051 0.00062 0.00067 0.00061 0.00071 0.00025 0.00028 0.00030 0.00031 0.00033 0.00035 0.00020 0.00023 0.00025 0.00031 0.00026 0.00028 0.00031 0.00027 0.00029 0.00031 0.00027 0.00029 0.00005 -0.00001 0.00005 -0.00001 -0.00005 -0.00006 0.00001 0.00000 -0.00009 0.00000 -0.00008 0.00001 0.00019 0.00006 0.00009 -0.00004 -0.00016 -0.00015 0.00029 -0.00006 0.00001 0.00001 0.00008 0.00005 0.00004 0.00016 0.00005 0.00006 0.00003 0.00004 0.00006 0.00005 0.00005 0.00018 0.00018 0.00005 0.00001 0.00013 0.00002 0.00002 0.00001 0.00008 0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00008 0.00002 -0.00003 -0.00002 0.00005 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00007 0.00003 -0.00008 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00016 -0.00008 -0.00008 0.00002 0.00007 -0.00009 -0.00009 0.00030 -0.00021 -0.00006 -0.00007 0.00013 0.00007 0.00025 -0.00032 0.00007 0.00012 -0.00016 -0.00006 -0.00080 -0.00089 -0.00080 0.00000 0.00005 0.00065 0.00060 0.00067 0.00062 0.00057 0.00064 0.00069 0.00064 0.00071 0.00033 0.00039 0.00036 0.00036 0.00043 0.00040 0.00031 0.00037 0.00034 0.00036 0.00032 0.00034 0.00037 0.00033 0.00035 0.00036 0.00032 0.00034 0.00003 -0.00003 0.00008 0.00002 -0.00004 -0.00005 0.00001 0.00000 -0.00008 0.00000 -0.00007 0.00001 0.00017 0.00005 0.00009 -0.00003 3.41351 3.37586 2.82264 2.64800 2.37776 2.92457 2.88800 2.09209 2.09209 2.91682 2.09557 2.09545 2.09027 2.09033 2.09033 2.09042 2.08840 2.77333 2.63319 2.71432 2.06289 2.62776 2.06418 2.05783 1.56545 2.01400 1.94828 1.91615 1.91608 1.90733 1.90700 1.86719 1.96172 1.91043 1.91045 1.91065 1.91101 1.85661 1.86895 1.89311 1.89284 1.96040 1.96051 1.88600 1.93792 1.93835 1.94260 1.87917 1.88163 1.88150 2.15337 1.93831 2.19150 2.07797 1.94507 2.26014 1.97951 2.12673 2.17695 1.97242 2.16108 2.14968 1.96233 2.07606 2.24480 3.14140 0.00011 -0.00018 3.14148 3.13464 1.01517 -1.02910 -0.00116 3.14058 3.13481 1.00775 -1.02085 -1.03054 3.12559 1.09698 1.01744 -1.10962 -3.13822 3.13869 -1.06802 1.06247 1.01575 3.09222 -1.06047 -1.02186 1.05462 -3.09808 -1.04631 1.04409 3.14055 1.08063 -3.11217 -1.01571 3.10967 -1.08312 1.01334 3.13989 -0.00207 -0.00154 3.13968 -0.00002 3.14147 -3.14127 0.00022 -0.00011 3.14148 3.14158 0.00000 0.00020 -3.14147 -3.14140 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.001968 0.000555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.971956e-08 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 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 9 12 6 8 8 5 6 13 14 7 15 16 17 18 19 20 21 9 10 11 22 12 23 24 1.8064 1.7865 1.4935 1.4013 1.2582 1.5476 1.5282 1.1071 1.1071 1.5434 1.1089 1.1088 1.1061 1.1061 1.1061 1.1062 1.1051 1.4675 1.3933 1.4363 1.0916 1.3905 1.0923 1.0889 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A34 A35 A36 A37 A38 A39 A40 A41 9 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 4 4 17 5 5 5 19 19 20 2 2 3 1 1 8 9 9 11 10 10 12 1 1 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 8 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 3 9 9 8 10 10 11 22 22 12 23 23 11 24 24 89.6931 115.3893 111.6268 109.7887 109.784 109.283 109.265 106.9778 112.3974 109.4615 109.4618 109.4692 109.4918 106.378 107.0843 108.4653 108.4533 112.3184 112.3276 108.0642 111.0351 111.0604 111.3003 107.6694 107.8098 107.8022 123.3699 111.0619 125.5683 119.0578 111.4404 129.5018 113.4228 121.8352 124.742 113.0144 123.8252 123.1604 112.4293 118.9351 128.6356 -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|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 9 9 8 8 8 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 3 3 1 1 8 8 9 9 22 22 10 10 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 12 12 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 10 11 24 4 17 18 3 9 7 15 16 7 15 16 7 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 1 24 1 179.9852 -0.0001 -0.0009 179.9969 179.6473 58.216 -58.9172 -0.0664 179.9396 179.5738 57.7057 -58.529 -59.0814 179.0505 62.8157 58.255 -63.613 -179.8478 179.8148 -61.2153 60.8544 58.1772 177.147 -60.7832 -58.5657 60.4042 -177.5261 -59.9694 59.8033 179.9207 61.8943 -178.333 -58.2156 178.1505 -62.0769 58.0406 179.9009 -0.1168 -0.093 179.8894 0.0011 179.9959 -179.9824 0.0125 -0.0018 179.9936 180.0036 -0.0011 0.0016 -179.9959 -179.9937 -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|-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 0 0 0 172.16009999999994 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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 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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74103 1.22736 0.97751 1.00682 1.10106 0.82097 1.79226 1.80067 1.80529 0.21100 0.20898 0.20918 0.63109 0.74946 0.79593 0.24952 0.46256 0.78665 1.13228 0.85937 0.94529 0.87464 0.99252 1.20279 1.26956 0.13123 0.37947 0.45523 1.13247 0.85921 0.97293 0.84756 1.31111 1.06450 1.02463 0.43916 0.20464 0.37819 1.17424 0.81420 0.72681 0.59903 0.86690 0.88342 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-21.5357 -39.5129 -0.3494 4.3946 -7.8196 -0.0473 19.5490 0.2549 -0.2567 0.0020 -4270.5567 -614.0059 -110.3294 141.3252 -1.6901 116.3409 0.0365 0.0746 -0.2012 -859.8871 -821.0179 -117.6437 0.4327 0.0606 16.2167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.055483 0.000000 3.126507 2.342317 0.000000 6.482015 2.430457 4.246643 0.000000 7.800784 3.828032 5.214903 1.547614 0.000000 5.273745 1.493521 2.750000 1.528220 2.544389 0.000000 9.050144 4.998680 6.660253 2.568571 1.543430 3.923421 0.000000 2.826979 1.401294 1.258248 3.728731 4.981404 2.447229 6.279753 0.000000 1.806439 2.365412 2.425857 4.785016 6.188310 3.740512 7.346829 1.467488 0.000000 2.654176 2.866828 3.731680 5.030992 6.550341 4.360332 7.483418 2.587690 1.393326 0.000000 2.649648 4.284154 4.778719 6.462503 7.985652 5.774792 8.891328 3.794858 2.365476 1.436332 0.000000 1.786507 4.842585 4.644786 7.204144 8.664798 6.265468 9.727649 3.964658 2.533822 2.357570 1.390481 0.000000 6.580079 2.645316 4.646552 1.107060 2.186498 2.162971 2.810069 3.974748 4.842261 4.899556 6.291299 7.134638 0.000000 6.578337 2.648295 4.641155 1.107064 2.186441 2.162742 2.803473 3.973433 4.843705 4.906185 6.297338 7.136966 1.779584 0.000000 7.936567 4.134789 5.205046 2.183646 1.108897 2.770589 2.180073 5.138522 6.420379 6.908093 8.333211 8.917116 3.099818 2.542143 0.000000 7.943846 4.136805 5.218521 2.183602 1.108833 2.777102 2.180317 5.145626 6.423748 6.905394 8.330595 8.918928 2.536855 3.099772 1.775551 0.000000 5.411047 2.121448 2.684373 2.200629 2.835968 1.106103 4.268371 2.698276 4.053819 4.825125 6.187163 6.547273 3.103017 2.536799 2.607025 3.167321 0.000000 5.416580 2.121317 2.694577 2.200767 2.833257 1.106136 4.271059 2.703237 4.056113 4.823157 6.185864 6.549100 2.539653 3.103064 3.152738 2.610981 1.790467 0.000000 9.165510 5.152253 6.957330 2.834835 2.198016 4.248255 1.106126 6.471352 7.431846 7.448728 8.821215 9.726666 3.175591 2.617582 2.545252 3.107070 4.483119 4.831439 0.000000 9.171081 5.153012 6.967403 2.833935 2.198371 4.252277 1.106173 6.476447 7.433795 7.444737 8.817176 9.727097 2.623731 3.163525 3.107214 2.547154 4.832596 4.494787 1.786028 0.000000 9.968248 5.945312 7.410534 3.532411 2.200595 4.739005 1.105107 7.161637 8.309226 8.525742 9.944030 10.734785 3.824290 3.820157 2.525056 2.524268 4.959086 4.959669 1.786765 1.786717 0.000000 3.704060 2.633055 4.159580 4.408275 5.955418 4.056253 6.723522 2.909830 2.176599 1.091627 2.245391 3.392532 4.176492 4.187653 6.403441 6.396438 4.640897 4.635752 6.629654 6.621091 7.798605 0.000000 3.702687 5.073628 5.821119 7.067442 8.612489 6.562482 9.378291 4.773577 3.395461 2.236713 1.092305 2.188178 6.805592 6.813980 9.017520 9.011858 7.028181 7.025144 9.238123 9.230753 10.459436 2.666496 0.000000 2.501973 5.924583 5.565902 8.292726 9.749607 7.334486 10.816169 4.993883 3.594634 3.412824 2.238309 1.088949 8.214597 8.216442 9.987957 9.990253 7.584801 7.587121 10.806696 10.807586 11.823619 4.407878 2.668620 0.000000 2.3730425 0.2871361 0.2578188 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4468 LenP2D= 14704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.69D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -897.543640466153 -897.554043762033 -0.010403295881 -897.832058659670 -0.278014897636 -897.813874561913 0.018184097757 -897.899905527278 -0.086030965365 -897.914143955147 -0.014238427869 -897.914832473330 -0.000688518183 -897.914899338559 -0.000066865229 -897.914901218803 -0.000001880244 -897.914896460177 0.000004758626 -897.914896591610 -0.000000131433 -897.914896589220 0.000000002389 -897.914896650810 -0.000000061590 -897.914896664208 -0.000000013398 -897.914896665158 -0.000000000950 -897.914896665195 -0.000000000037 -897.914896665201 -0.000000000006 -897.914896665196 0.000000000005 -897.914896665 18 8.954535973747e+02 -3.625982205046e+03 1.075722717984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65703186e-01 -1.04856918e+00 -5.52146648e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029555919 0.055938573 0.000393320 -0.016005625 -0.026461184 -0.000231668 0.004751442 0.046309460 0.000184727 -0.006497013 -0.000776260 0.000256426 -0.001628809 -0.001248156 0.000086535 0.029244959 0.006950165 -0.000220050 0.005445446 -0.000074259 -0.000159025 -0.014189102 -0.030585813 -0.000025416 0.056116569 0.013586277 -0.000194968 -0.008132515 -0.035293580 -0.000136998 -0.001112780 -0.014003938 -0.000067345 -0.026236562 -0.018401655 0.000019611 -0.000342193 -0.003054287 -0.006331917 -0.000294017 -0.003186411 0.006315462 0.000050324 0.005977161 0.005493103 0.000449660 0.005760540 -0.005605140 0.000853300 0.007056309 0.003923319 0.000671911 0.007257167 -0.003881207 -0.000112955 -0.004776690 0.005369288 0.000190913 -0.005099500 -0.005214094 0.007598391 0.000643786 0.000059772 0.005722437 -0.000705614 -0.000030287 -0.002051361 -0.006150096 -0.000029140 -0.004936501 0.000338005 0.000025694 0.056116569 0.014785854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.931422497378 -897.931456916790 -0.000034419412 -897.931454302759 0.000002614031 -897.931457487865 -0.000003185106 -897.931457566026 -0.000000078162 -897.931457599087 -0.000000033061 -897.931457600891 -0.000000001804 -897.931457600979 -0.000000000088 -897.931457600990 -0.000000000011 -897.931457600994 -0.000000000003 -897.931457601 10 8.944230790050e+02 -3.589056834905e+03 1.057984722356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 V V -88.131245 -18.802969 -18.757225 -10.032511 -9.952487 -9.950217 -9.945188 -9.927754 -9.925745 -9.900617 -9.899836 -9.886945 -7.732451 -5.754232 -5.749366 -5.744343 -1.003341 -0.926760 -0.820103 -0.731521 -0.695488 -0.686695 -0.659901 -0.596559 -0.554242 -0.526915 -0.518341 -0.491107 -0.476176 -0.442021 -0.411975 -0.403940 -0.403510 -0.379681 -0.372178 -0.369388 -0.360128 -0.354475 -0.338522 -0.319303 -0.317807 -0.313202 -0.299005 -0.296292 -0.287783 -0.254555 -0.239348 -0.228419 -0.225562 -0.094333 -0.017137 -0.007261 0.035214 0.040788 0.062982 0.085400 0.088081 0.112216 0.120197 0.125616 0.132953 0.143116 0.148150 0.152102 0.171445 0.173433 0.184994 0.189082 0.199407 0.219597 0.229354 0.233296 0.235366 0.249086 0.256279 0.267288 0.272538 0.275718 0.282916 0.284054 0.299747 0.302848 0.322816 0.332102 0.336066 0.351338 0.355239 0.358647 0.382130 0.396189 0.401222 0.403023 0.419946 0.434145 0.452065 0.469581 0.486531 0.487400 0.489421 0.492440 0.515666 0.564253 0.590870 0.602350 0.613193 0.638172 0.696972 0.721624 0.739586 0.814980 0.824233 0.841577 0.847443 0.863393 0.881144 0.912729 0.929846 0.949720 0.968057 0.988115 1.003439 1.018358 1.042575 1.078254 1.094221 1.116548 1.123120 1.125261 1.174495 1.210796 1.237663 1.251970 1.354625 1.418555 1.671059 1.751474 5.075579 5.105994 5.215068 7.421696 22.294043 22.434885 22.480264 22.551421 22.568656 22.627218 22.638460 22.658113 22.714743 41.514263 41.551764 191.680790 121.095946 29.115773 29.117224 15.956789 15.958963 15.953431 15.955539 15.955209 15.956238 15.959165 15.957269 15.957716 18.392519 17.454787 17.460897 17.470320 2.477198 2.802352 1.718686 1.434323 1.630918 2.043789 1.561756 1.656368 1.674917 1.245870 1.502448 1.812329 1.326321 1.005516 1.652991 1.918457 1.154952 1.311990 1.135287 1.465316 1.555929 1.399343 1.255198 1.945574 1.227527 1.801384 1.302923 1.698196 1.057690 2.205045 1.677838 2.461132 1.374192 1.885435 1.764204 2.100383 2.380124 1.883493 1.931302 1.108789 1.030240 1.251171 1.186981 1.163202 1.310372 1.393628 1.285912 1.406909 1.520479 0.835460 1.253015 1.363774 1.653654 1.832428 1.431438 1.314530 1.652818 1.089619 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0.00042 -0.04230 0.05566 -0.01006 0.02183 0.01301 0.00410 -0.03757 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 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 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22728 0.97855 1.00661 1.10241 0.85574 1.79067 1.79825 1.80583 0.21150 0.20986 0.20956 0.60659 0.71056 0.79510 0.31040 0.49366 0.82319 1.13241 0.85927 0.95096 0.89995 0.97069 1.17745 1.26486 0.16881 0.38666 0.46586 1.13254 0.85915 0.97602 0.86061 1.30613 1.04178 1.02430 0.44844 0.21677 0.38675 1.17428 0.81423 0.72599 0.61165 0.85789 0.87764 0.93207 0.05386 0.11969 0.20281 1.17430 0.81432 0.72394 0.60795 0.84782 0.88277 0.92156 0.05867 0.12925 0.18379 1.17444 0.81414 0.74898 0.61750 0.70062 0.89780 0.97605 0.00413 0.10196 0.21588 1.17426 0.81437 0.72503 0.68549 0.89430 0.88770 0.91893 0.18323 0.17578 0.22827 1.17458 0.81394 0.80334 0.18312 0.85744 0.85538 0.74941 -0.02611 0.10106 0.15626 1.17437 0.81395 0.73975 0.69127 0.83939 0.90026 0.85911 -0.03688 0.00924 0.31217 1.17442 0.81409 0.75787 0.52918 0.93347 0.91233 0.75679 0.09940 0.04519 0.21265 1.17441 0.81423 0.75933 0.45289 0.89257 0.93292 0.78614 -0.01980 0.09355 0.24164 1.17446 0.81416 0.76088 0.63732 0.95203 0.83670 0.79923 0.19563 0.03835 0.30287 0.51182 0.28027 0.51182 0.28054 0.51352 0.28901 0.51355 0.28861 0.51247 0.26205 0.51253 0.26230 0.51065 0.27750 0.51063 0.27756 0.51107 0.26968 0.50779 0.21091 0.51042 0.23914 0.50673 0.22391 Mulliken charges: 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 S O O C C C C C C C C C H H H H H H H H H H H H 0.323160 -0.276940 -0.252488 -0.370101 -0.344365 -0.251480 -0.687360 0.331591 -0.302621 -0.235394 -0.127871 -0.511648 0.207904 0.207639 0.197475 0.197837 0.225482 0.225171 0.211847 0.211810 0.219245 0.281304 0.250442 0.269360 0.00000 1.94217222e-01 -1.14499587e+00 -3.88823977e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4937 -2.9103 -0.0099 2.9519 -61.1133 -82.9552 -80.5582 5.9730 0.0000 0.0177 13.7623 -8.0796 -5.6826 5.9730 0.0000 0.0177 -17.7728 -42.8703 -0.0673 6.3077 -13.0528 -0.0670 23.1209 -0.5853 -0.1565 -0.0480 -4415.1176 -640.9419 -112.3537 154.7129 -2.2640 126.0873 0.0807 -1.8558 -0.4090 -894.9278 -865.8295 -122.6286 0.2910 -0.4758 18.1772 0 -897.9314576 6.303E-9 3.559E-5 10.2319018,-6.0069988,-4.224903,4.4407649,0.0000153,0.01319 C01 [X(C9H12O2S1)] 0.1942172 -1.1449959 -0.0038882 @ 0.000019526 -0.000039884 -0.000009028 -0.000111990 -0.000034763 -0.000021004 -0.000018942 0.000039319 -0.000006432 0.000014532 -0.000009648 0.000006512 -0.000028160 -0.000006633 0.000003880 0.000069335 0.000018843 0.000011321 0.000024885 -0.000008824 -0.000002717 0.000089158 -0.000030920 0.000014157 -0.000096238 0.000111931 0.000000923 0.000045414 -0.000081592 0.000002137 -0.000010474 -0.000059016 -0.000003585 0.000004082 0.000125710 0.000005049 0.000003020 -0.000005053 -0.000016190 -0.000003836 0.000003794 0.000019328 -0.000001073 0.000018436 0.000011273 -0.000002254 0.000018153 -0.000015205 0.000000768 0.000027195 -0.000003861 0.000000885 0.000011609 -0.000012308 -0.000003491 -0.000009849 0.000017730 -0.000000531 -0.000010096 -0.000010850 0.000016132 0.000004812 0.000004140 -0.000014675 -0.000026358 0.000002445 0.000010105 -0.000016082 0.000002818 -0.000006178 -0.000041084 -0.000000532 172.16009999999994 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000091997 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2851.inp" -scrdir="/scratch/" chk=000091997-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 000091997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000140 0.000040 0.025451 0.009388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.098825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.7175801053 152 348 152 49 49 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 24 24 24 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 0 0 0 172.16009999999994 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.055483 0.000000 3.126508 2.342318 0.000000 6.482016 2.430457 4.246643 0.000000 7.800784 3.828031 5.214903 1.547612 0.000000 5.273745 1.493521 2.749999 1.528220 2.544389 0.000000 9.050145 4.998680 6.660254 2.568571 1.543430 3.923421 0.000000 2.826980 1.401293 1.258248 3.728731 4.981404 2.447228 6.279753 0.000000 1.806440 2.365412 2.425857 4.785016 6.188310 3.740511 7.346828 1.467488 0.000000 2.654176 2.866827 3.731680 5.030992 6.550340 4.360331 7.483417 2.587690 1.393326 0.000000 2.649648 4.284154 4.778719 6.462504 7.985652 5.774792 8.891329 3.794858 2.365476 1.436332 0.000000 1.786507 4.842585 4.644786 7.204144 8.664797 6.265468 9.727649 3.964658 2.533822 2.357570 1.390481 0.000000 6.580080 2.645316 4.646553 1.107060 2.186498 2.162971 2.810069 3.974748 4.842261 4.899556 6.291299 7.134638 0.000000 6.578337 2.648295 4.641155 1.107064 2.186441 2.162741 2.803473 3.973432 4.843705 4.906184 6.297337 7.136965 1.779583 0.000000 7.936568 4.134789 5.205047 2.183646 1.108898 2.770590 2.180073 5.138522 6.420380 6.908093 8.333212 8.917116 3.099818 2.542144 0.000000 7.943847 4.136805 5.218522 2.183601 1.108833 2.777102 2.180317 5.145627 6.423748 6.905394 8.330595 8.918928 2.536855 3.099772 1.775551 0.000000 5.411047 2.121447 2.684373 2.200630 2.835968 1.106103 4.268372 2.698275 4.053818 4.825124 6.187162 6.547272 3.103017 2.536799 2.607026 3.167321 0.000000 5.416580 2.121316 2.694576 2.200767 2.833257 1.106135 4.271059 2.703236 4.056112 4.823156 6.185863 6.549099 2.539653 3.103063 3.152739 2.610982 1.790466 0.000000 9.165510 5.152253 6.957331 2.834836 2.198017 4.248256 1.106126 6.471352 7.431846 7.448728 8.821216 9.726666 3.175591 2.617583 2.545253 3.107070 4.483120 4.831439 0.000000 9.171081 5.153012 6.967403 2.833935 2.198371 4.252277 1.106172 6.476446 7.433795 7.444736 8.817176 9.727096 2.623730 3.163525 3.107214 2.547154 4.832596 4.494787 1.786029 0.000000 9.968249 5.945313 7.410535 3.532411 2.200596 4.739005 1.105108 7.161637 8.309226 8.525742 9.944031 10.734785 3.824290 3.820158 2.525056 2.524267 4.959086 4.959669 1.786766 1.786718 0.000000 3.704060 2.633055 4.159580 4.408276 5.955417 4.056252 6.723522 2.909830 2.176599 1.091627 2.245391 3.392531 4.176493 4.187652 6.403441 6.396438 4.640896 4.635752 6.629655 6.621091 7.798605 0.000000 3.702687 5.073627 5.821119 7.067442 8.612488 6.562481 9.378291 4.773577 3.395461 2.236713 1.092305 2.188178 6.805592 6.813979 9.017520 9.011858 7.028180 7.025143 9.238123 9.230752 10.459436 2.666495 0.000000 2.501973 5.924583 5.565902 8.292726 9.749607 7.334486 10.816169 4.993884 3.594635 3.412824 2.238309 1.088949 8.214598 8.216441 9.987957 9.990253 7.584801 7.587120 10.806696 10.807586 11.823619 4.407878 2.668621 0.000000 C9H12O2S 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 0 0 0 172.16009999999994 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24SOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3730426 0.2871361 0.2578188 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= 5050 NPrTT= 25040 LenC2= 4468 LenP2D= 14704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.69D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -897.577238000503 -897.543089229785 0.034148770718 -897.822649929535 -0.279560699749 -897.774054777184 0.048595152350 -897.901520479162 -0.127465701978 -897.930141996690 -0.028621517528 -897.931101956833 -0.000959960144 -897.931325147628 -0.000223190794 -897.931335249610 -0.000010101982 -897.931469301448 -0.000134051839 -897.931468755302 0.000000546146 -897.931469432228 -0.000000676926 -897.931469515827 -0.000000083598 -897.931469528767 -0.000000012940 -897.931469531314 -0.000000002547 -897.931469531630 -0.000000000317 -897.931469531643 -0.000000000013 -897.931469531628 0.000000000015 -897.931469532 18 8.944230846887e+02 -3.589056931357e+03 1.057984797031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408924. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 2.96D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 1.47D+02 2.93D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 1.31D+00 1.45D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 6.33D-04 2.61D-03. 45 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 1.19D-07 4.27D-05. 8 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 2.08D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 2.22D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.023 7.912 123.341 0.108 -0.096 65.334 276.561 15.348 283.605 0.325 -0.419 102.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT739.800S 2017-06-20T07:47:11.000+02:00 -88.13124 -18.80297 -18.75722 -10.03251 -9.95249 -9.95021 -9.94519 -9.92775 -9.92574 -9.90062 -9.89984 -9.88695 -7.73245 -5.75423 -5.74937 -5.74434 -1.00334 -0.92676 -0.82010 -0.73152 -0.69549 -0.68669 -0.65990 -0.59656 -0.55424 -0.52692 -0.51834 -0.49111 -0.47617 -0.44202 -0.41197 -0.40394 -0.40351 -0.37968 -0.37218 -0.36939 -0.36013 -0.35447 -0.33852 -0.31930 -0.31781 -0.31320 -0.29901 -0.29629 -0.28778 -0.25455 -0.23935 -0.22842 -0.22556 -0.09433 -0.01714 -0.00725 0.03522 0.04079 0.06298 0.08540 0.08808 0.11222 0.12020 0.12562 0.13295 0.14312 0.14815 0.15210 0.17145 0.17343 0.18499 0.18908 0.19941 0.21959 0.22936 0.23330 0.23536 0.24910 0.25628 0.26729 0.27254 0.27573 0.28292 0.28406 0.29976 0.30285 0.32282 0.33211 0.33607 0.35134 0.35524 0.35865 0.38213 0.39620 0.40123 0.40302 0.41995 0.43416 0.45207 0.46959 0.48653 0.48741 0.48943 0.49245 0.51567 0.56425 0.59088 0.60236 0.61319 0.63818 0.69698 0.72163 0.73959 0.81499 0.82423 0.84158 0.84744 0.86340 0.88116 0.91273 0.92984 0.94972 0.96805 0.98811 1.00344 1.01836 1.04258 1.07825 1.09422 1.11655 1.12312 1.12526 1.17450 1.21080 1.23766 1.25198 1.35463 1.41856 1.67105 1.75148 5.07559 5.10599 5.21509 7.42171 22.29405 22.43489 22.48026 22.55142 22.56865 22.62722 22.63846 22.65811 22.71475 41.51426 41.55177 191.68079 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 22 23 24 S O O C C C C C C C C C H H H H H H H H H H H H 0.323161 -0.276951 -0.252506 -0.370104 -0.344410 -0.251445 -0.687347 0.331615 -0.302593 -0.235414 -0.127899 -0.511642 0.207900 0.207635 0.197484 0.197847 0.225475 0.225165 0.211850 0.211813 0.219247 0.281314 0.250451 0.269354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.323161 -0.276951 -0.252506 0.045430 0.050921 0.199195 -0.044436 0.331615 -0.302593 0.045900 0.122552 -0.242288 0.00000 -2.40792547e-01 1.13614568e+00 -2.66344402e-03 1.74023405e+02 7.91217819e+00 1.23341103e+02 1.07978283e-01 -9.56148073e-02 6.53344835e+01 -32.5585 -5.0521 0.0006 0.0025 0.0027 5.7809 16.6289 44.8531 57.1883 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 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|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 -20.3889 44.0828 57.1747 73.9300 99.1623 130.0279 151.4885 205.8655 227.9455 237.8398 250.0300 385.8581 423.3197 439.5228 471.0718 562.7529 632.9967 697.4972 704.6792 719.4898 737.5722 752.8886 794.7756 823.6582 855.2155 878.0377 910.7864 928.5529 930.7519 1005.4470 1041.5658 1060.3025 1082.3411 1091.9557 1124.0321 1147.2475 1211.4598 1214.4064 1243.9787 1269.6158 1273.0047 1285.9308 1337.8936 1345.4287 1373.6615 1391.8854 1455.8209 1467.1307 1470.7392 1479.0344 1480.2262 1489.0974 1526.2071 1618.2691 2969.2919 2975.9571 2989.7914 3000.2808 3012.6944 3043.1297 3069.1449 3076.3576 3077.4724 3179.7271 3202.1386 3235.3446 2.3574 2.6019 4.5342 5.6353 2.3002 3.3144 4.4204 4.3360 5.5475 1.1480 5.8171 4.9350 3.4307 5.7245 8.4746 3.0916 10.1864 6.6403 6.4295 1.2167 1.0713 8.1970 1.1401 4.9478 1.2989 5.3552 1.9949 1.3426 1.2005 4.2722 3.3050 1.9794 2.1020 1.1659 2.6210 1.4860 1.3436 1.6855 3.0528 1.1589 1.3733 1.0822 2.0797 1.5770 1.5936 1.2193 6.3379 1.0811 1.0739 1.0421 1.0677 1.0897 5.9973 11.4990 1.0584 1.0367 1.0597 1.0566 1.1004 1.1037 1.1041 1.0994 1.1048 1.0901 1.0977 1.1004 0.0006 0.0030 0.0087 0.0181 0.0133 0.0330 0.0598 0.1083 0.1698 0.0383 0.2143 0.4329 0.3622 0.6516 1.1080 0.5769 2.4048 1.9034 1.8811 0.3711 0.3434 2.7376 0.4243 1.9777 0.5597 2.4325 0.9750 0.6821 0.6127 2.5446 2.1125 1.3111 1.4508 0.8190 1.9511 1.1524 1.1618 1.4646 2.7834 1.1006 1.3112 1.0544 2.1933 1.6819 1.7717 1.3917 7.9142 1.3710 1.3686 1.3431 1.3784 1.4236 8.2306 17.7424 5.4981 5.4096 5.5809 5.6036 5.8843 6.0219 6.1275 6.1302 6.1651 6.4940 6.6317 6.7862 0.6308 0.6288 0.8103 0.4290 0.2900 3.0460 0.6127 1.5677 2.7781 0.2114 8.4146 5.2474 7.3195 1.3623 0.1580 0.0411 3.4047 5.3351 5.9085 124.0055 8.8918 1.3630 0.5995 18.5385 8.7772 9.0597 6.2381 0.4775 1.3011 194.3054 47.0358 171.4450 5.6098 29.4520 1.6834 2.0786 0.0077 2.9755 314.1393 0.5127 31.5876 0.1002 3.9856 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