Gaussian 09 GINC-KIMIK2077 CBGUSER 000230410 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28346.inp" -scrdir="/scratch/" chk=000230410.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000230410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 20 10 11 21 11 6 7 8 12 9 10 13 14 15 16 17 18 11 19 1.3743 0.9979 1.2057 1.3777 0.9963 1.2106 1.5147 1.5316 1.53 1.1288 1.339 1.5028 1.0988 1.0963 1.097 1.0974 1.0963 1.0976 1.4725 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 8 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 11 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 21 7 8 12 8 12 12 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 11 19 19 2 6 6 4 9 9 112.5118 112.4022 108.7676 110.7445 108.7135 112.0083 108.3555 108.1696 126.8163 115.26 117.923 112.127 110.9694 111.367 107.557 107.2698 107.315 110.6754 112.6801 111.7711 106.8806 107.0575 107.4788 124.0178 122.2149 113.7672 120.479 110.0495 129.471 119.47 109.128 131.4017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 7 7 8 8 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 5 5 10 10 5 5 9 9 6 6 19 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 6 4 9 9 10 9 10 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 11 19 11 19 1 2 1 2 3 4 3 4 0.3394 -179.8773 -0.0368 179.8163 -103.2469 77.0396 133.2542 -46.4594 14.5451 -165.1684 -54.2237 -174.5263 65.9886 68.517 -51.7856 -171.2708 -172.2423 67.4551 -52.0301 -170.8609 69.5296 -51.6305 67.527 -52.0825 -173.2426 -51.823 -171.4325 67.4074 -1.2502 178.8831 178.4566 -1.4101 -82.0716 97.6865 98.1879 -82.054 177.6783 -2.4922 -2.4448 177.3846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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= 3741 NPrTT= 19176 LenC2= 3555 LenP2D= 12613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.57D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00322 0.00364 0.00844 0.01068 0.01751 0.01987 0.02058 0.02094 0.02890 0.04445 0.05025 0.05388 0.05426 0.05481 0.05701 0.05748 0.05857 0.06706 0.14123 0.15554 0.15780 0.15928 0.15997 0.16016 0.16115 0.16188 0.16356 0.18116 0.18843 0.22847 0.24260 0.25033 0.25641 0.26607 0.29017 0.29163 0.29922 0.30591 0.32400 0.33652 0.33760 0.33957 0.33982 0.34025 0.34085 0.34238 0.34895 0.39113 0.44506 0.47891 0.48423 0.49317 0.50058 0.62555 0.83305 1.01550 RFO step: Lambda=-2.54075299D-07. 1 2 3 0.00173336 0.00000241 0.00000000 0.00000166 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64567 1.88269 2.37158 2.65912 1.88171 2.37633 2.87999 2.93887 2.93967 2.08440 2.59636 2.86004 2.08270 2.08885 2.08875 2.08875 2.08267 2.08865 2.79608 2.07023 1.89221 1.90160 1.95588 1.95301 1.85429 1.94741 1.87299 1.87399 2.18539 2.12451 1.97328 1.94818 1.90188 1.94181 1.89196 1.89777 1.88038 1.90231 1.94627 1.94142 1.89250 1.88097 1.89862 2.21210 2.06862 2.00246 2.10730 1.98177 2.19411 2.11320 1.90485 2.26513 0.00156 -3.14056 -0.00028 -3.14117 -2.04255 1.10098 2.03801 -1.10165 -0.00211 3.14142 -1.16163 3.03256 0.96178 1.04405 -1.04495 -3.11573 3.09239 1.00338 -1.06739 -3.04128 1.15315 -0.96975 1.03466 -1.05409 3.10620 -1.01307 -3.10183 1.05846 0.00177 -3.13873 3.14157 0.00107 0.00372 -3.13842 -3.13615 0.00489 -3.13567 0.00671 0.00486 -3.13594 0.00010 -0.00002 -0.00013 -0.00007 -0.00004 0.00011 0.00003 0.00008 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00010 0.00010 -0.00001 -0.00001 0.00004 -0.00002 0.00004 0.00000 -0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00008 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00008 0.00001 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 0.00001 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00008 0.00003 -0.00014 -0.00003 0.00013 -0.00005 0.00008 0.00004 0.00004 0.00004 -0.00008 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00016 -0.00018 0.00002 0.00007 -0.00004 -0.00003 0.00003 0.00039 -0.00020 0.00015 -0.00023 -0.00053 -0.00002 -0.00032 -0.00013 -0.00043 0.00028 0.00027 0.00024 0.00009 0.00008 0.00005 0.00015 0.00014 0.00012 -0.00009 -0.00012 -0.00012 0.00016 0.00013 0.00013 0.00007 0.00005 0.00004 -0.00012 0.00006 0.00016 0.00034 0.00025 0.00064 -0.00002 0.00037 -0.00010 0.00029 -0.00027 0.00012 0.00018 -0.00002 -0.00011 -0.00014 -0.00007 0.00012 0.00011 0.00030 -0.00009 -0.00004 0.00006 0.00016 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00026 -0.00026 -0.00036 0.00044 -0.00021 0.00002 0.00012 -0.00002 0.00014 0.00005 -0.00019 -0.00035 0.00000 -0.00001 -0.00001 0.00030 0.00009 -0.00015 -0.00004 0.00012 0.00014 0.00000 -0.00005 -0.00024 0.00011 0.00013 -0.00005 0.00010 -0.00005 0.00021 0.00005 -0.00026 -0.00049 -0.00075 0.00030 -0.00004 -0.00051 -0.00199 -0.00060 -0.00208 -0.00068 -0.00217 -0.00013 0.00011 0.00001 0.00019 0.00043 0.00032 0.00025 0.00049 0.00038 0.00003 -0.00001 0.00000 0.00015 0.00011 0.00012 0.00001 -0.00003 -0.00002 -0.00056 -0.00134 0.00081 0.00004 0.00368 0.00340 0.00236 0.00208 -0.00136 -0.00174 -0.00061 -0.00099 0.00017 -0.00005 -0.00010 -0.00014 -0.00007 0.00011 0.00006 0.00026 -0.00014 -0.00004 0.00008 0.00010 0.00004 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00018 -0.00023 -0.00050 0.00040 -0.00008 -0.00003 0.00019 0.00002 0.00018 0.00009 -0.00027 -0.00039 0.00003 0.00000 0.00000 0.00029 0.00009 -0.00015 -0.00004 0.00011 0.00015 -0.00003 -0.00004 -0.00023 0.00009 0.00014 0.00011 -0.00008 -0.00003 0.00029 0.00001 -0.00029 -0.00046 -0.00036 0.00009 0.00010 -0.00073 -0.00252 -0.00062 -0.00240 -0.00081 -0.00260 0.00015 0.00038 0.00025 0.00028 0.00050 0.00037 0.00040 0.00063 0.00050 -0.00006 -0.00013 -0.00012 0.00031 0.00024 0.00025 0.00008 0.00001 0.00002 -0.00068 -0.00128 0.00097 0.00038 0.00393 0.00404 0.00234 0.00245 -0.00146 -0.00144 -0.00088 -0.00087 2.64584 1.88265 2.37148 2.65898 1.88164 2.37644 2.88005 2.93913 2.93953 2.08436 2.59643 2.86013 2.08274 2.08886 2.08875 2.08877 2.08267 2.08868 2.79608 2.07021 1.89240 1.90137 1.95538 1.95342 1.85421 1.94738 1.87318 1.87401 2.18557 2.12461 1.97301 1.94778 1.90192 1.94181 1.89196 1.89806 1.88047 1.90216 1.94623 1.94153 1.89265 1.88095 1.89858 2.21188 2.06871 2.00260 2.10740 1.98170 2.19409 2.11349 1.90486 2.26484 0.00110 -3.14092 -0.00019 -3.14106 -2.04328 1.09846 2.03739 -1.10405 -0.00292 3.13882 -1.16147 3.03294 0.96203 1.04432 -1.04445 -3.11536 3.09279 1.00401 -1.06689 -3.04134 1.15302 -0.96987 1.03497 -1.05385 3.10644 -1.01300 -3.10181 1.05848 0.00109 -3.14001 -3.14064 0.00145 0.00765 -3.13439 -3.13381 0.00734 -3.13713 0.00526 0.00399 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000037 0.009993 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.631245e-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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 20 10 11 21 11 6 7 8 12 9 10 13 14 15 16 17 18 11 19 1.4 0.9963 1.255 1.4071 0.9958 1.2575 1.524 1.5552 1.5556 1.103 1.3739 1.5135 1.1021 1.1054 1.1053 1.1053 1.1021 1.1053 1.4796 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 10 11 6 6 6 7 7 8 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 11 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 21 7 8 12 8 12 12 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 11 19 19 2 6 6 4 9 9 108.4158 108.9539 112.0636 111.8993 106.2431 111.5783 107.3141 107.3716 125.2135 121.7257 113.0608 111.6224 108.9699 111.2575 108.4015 108.734 107.738 108.9942 111.5128 111.2353 108.4322 107.7719 108.7831 126.7441 118.5232 114.7326 120.7393 113.5472 125.7135 121.0777 109.14 129.7823 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 21 21 7 7 8 8 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 5 5 10 10 5 5 9 9 6 6 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 6 4 9 9 10 9 10 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 11 19 11 19 1 2 1 2 3 4 3 0.0892 -179.9408 -0.0159 -179.9757 -117.0292 63.0817 116.7693 -63.1198 -0.1208 179.9901 -66.5563 173.7527 55.106 59.8195 -59.8715 -178.5182 177.1806 57.4896 -61.1571 -174.2526 66.0706 -55.5624 59.2817 -60.3951 177.9719 -58.0448 -177.7215 60.6455 0.1015 -179.8359 -180.0011 0.0616 0.2133 -179.8185 -179.6882 0.28 -179.6607 0.3842 0.2787 -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 0 148.0725 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241267 0.000000 5.377580 5.407783 0.000000 5.193213 5.329079 2.237144 0.000000 3.149825 3.403634 4.414685 3.008046 0.000000 2.358613 2.452687 3.599751 3.029251 1.514734 0.000000 3.099470 4.218440 5.178344 3.781338 1.531595 2.476490 0.000000 3.691326 3.299208 5.618014 4.207100 1.529986 2.505396 2.538289 0.000000 3.204166 3.217158 2.322863 2.447753 2.553110 1.339042 3.443865 3.670515 0.000000 1.374281 1.205702 4.736964 4.516302 2.548626 1.502780 3.175219 2.914450 2.436396 0.000000 4.534435 4.611568 1.377716 1.210623 3.070637 2.483396 3.910738 4.304746 1.472452 3.835310 0.000000 4.163281 4.285574 4.003390 2.178762 1.128771 2.160015 2.169967 2.166114 2.692983 3.484306 2.630613 0.000000 2.393607 3.873360 5.742542 4.658688 2.195660 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|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 1.13234 0.85940 0.95341 0.87278 1.12357 1.21832 1.11915 0.35071 0.46110 0.31484 1.13247 0.85918 0.97677 0.83643 1.15027 1.05169 1.20255 0.32634 0.31511 0.33110 1.13231 0.85943 0.95032 0.88157 0.99841 1.20477 1.26076 0.20973 0.41390 0.51790 1.13244 0.85924 0.97268 0.83156 1.28923 1.09479 1.03159 0.42914 0.21465 0.36822 1.17427 0.81409 0.72124 0.63179 0.93147 0.83330 0.87548 0.14796 0.07644 0.04638 1.17444 0.81382 0.76883 0.35968 0.91190 0.92599 0.73100 -0.12466 -0.22978 0.17305 1.17422 0.81431 0.72654 0.68818 0.93430 0.92028 0.86786 0.24644 0.20446 0.13376 1.17421 0.81430 0.72532 0.69974 0.89139 0.92778 0.90600 0.15761 0.23803 0.18996 1.17431 0.81402 0.74846 0.58558 0.89508 0.94954 0.80203 0.04191 0.21761 0.24972 1.17456 0.81378 0.80891 0.27054 0.88091 0.79434 0.80279 0.18135 0.17225 0.07890 1.17457 0.81392 0.80910 0.19347 0.88882 0.84685 0.74540 0.11757 0.07716 0.15801 0.49869 0.21191 0.51105 0.24302 0.51355 0.26550 0.51358 0.25287 0.51302 0.25648 0.51506 0.26683 0.51237 0.24896 0.50649 0.22305 0.46901 0.14569 0.47057 0.14929 0.3777 -0.0108 -1.4322 1.4812 -55.9114 -66.4557 -66.6261 3.4902 -5.7358 3.5816 7.0864 -3.4580 -3.6284 3.4902 -5.7358 3.5816 -44.5070 -15.5713 4.4985 11.4153 -20.4998 -16.5261 -2.3640 -5.3870 -7.7968 16.3422 -1039.7629 -670.5367 -320.4160 -5.4194 -35.8082 -29.0216 17.1148 39.7074 5.2141 -376.6217 -268.1696 -167.0911 29.2987 -3.4950 -18.2338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308940 0.000000 5.997351 4.791217 0.000000 5.496525 5.234494 2.321245 0.000000 2.874230 3.827204 4.505319 3.073614 0.000000 2.437966 2.466380 3.679704 3.109129 1.524026 0.000000 3.047815 4.408756 5.535462 4.070358 1.555182 2.553794 0.000000 3.041943 4.407541 5.527406 4.073028 1.555604 2.551676 2.572540 0.000000 3.647918 2.795001 2.352587 2.480264 2.573935 1.373933 3.635993 3.632124 0.000000 1.400029 1.254985 4.713438 4.582173 2.653124 1.513468 3.238545 3.235866 2.409836 0.000000 4.978671 4.263602 1.407147 1.257498 3.138462 2.551336 4.212766 4.209504 1.479624 3.844548 0.000000 3.947247 4.580341 4.024239 2.178488 1.103016 2.116532 2.157840 2.158970 2.625566 3.523311 2.618379 0.000000 2.413753 4.164440 6.250147 5.019074 2.212787 2.883266 1.102117 2.840825 4.132187 3.024230 4.984094 3.091267 0.000000 3.948775 5.474538 6.217864 4.433895 2.181299 3.494011 1.105370 2.801882 4.512261 4.272014 4.850018 2.459355 1.790431 0.000000 3.595345 4.517392 5.243836 3.946604 2.210607 2.790027 1.105320 3.538924 3.573668 3.517048 4.036961 2.518131 1.794129 1.785510 0.000000 3.938904 5.471956 6.216519 4.443140 2.181948 3.493125 2.797553 1.105319 4.512220 4.267825 4.852730 2.464648 3.166626 2.572044 3.806044 0.000000 2.400935 4.154755 6.236395 5.018050 2.211770 2.875130 2.843805 1.102101 4.121848 3.013733 4.975856 3.091341 2.668242 3.179658 3.865235 1.790722 0.000000 3.594164 4.522853 5.228855 3.947205 2.210660 2.790272 3.538491 1.105266 3.569199 3.519737 4.029985 2.515680 3.865441 3.806327 4.392861 1.785811 1.794624 0.000000 3.914876 2.375406 2.422533 3.371783 3.546720 2.127282 4.503961 4.498438 1.095517 2.526748 2.178488 3.713407 4.834789 5.463297 4.370793 5.461266 4.821490 4.364900 0.000000 0.996279 2.360002 6.670467 6.392284 3.867829 3.289546 3.955075 3.950786 4.362056 1.958042 5.770450 4.933231 3.192477 4.843723 4.424707 4.834416 3.181828 4.426282 4.420700 0.000000 6.859810 5.771467 0.995758 2.383537 5.082000 4.474198 6.086090 6.078982 3.222282 5.623662 1.970234 4.419047 6.902365 6.643496 5.764196 6.643752 6.890246 5.749470 3.411207 7.580504 0.000000 1.4416859 0.7651208 0.5625588 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= 129 129 129 129 129 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 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= 3741 NPrTT= 19176 LenC2= 3547 LenP2D= 12529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.23D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.609123215918 -572.713011088608 -0.103887872690 -572.788188336488 -0.075177247880 -572.185827684270 0.602360652217 -572.879753621074 -0.693925936803 -572.923101876530 -0.043348255456 -572.932637131087 -0.009535254557 -572.932950032937 -0.000312901851 -572.932958038625 -0.000008005688 -572.932960496283 -0.000002457658 -572.932960312746 0.000000183538 -572.932960305134 0.000000007612 -572.932960416344 -0.000000111211 -572.932960456602 -0.000000040258 -572.932960469320 -0.000000012717 -572.932960469761 -0.000000000442 -572.932960469799 -0.000000000038 -572.932960469795 0.000000000004 -572.932960470 18 5.709941011746e+02 -2.597087406167e+03 8.258140491006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48595396e-01 -4.24541536e-03 -5.63479034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003755113 0.002854803 -0.030568849 0.029084037 -0.029988575 0.057015749 -0.017118747 -0.027901419 -0.002204147 -0.008988194 0.072578892 0.009267886 -0.016306077 0.008138191 0.008664841 0.017625578 0.008458563 0.003725002 0.001690581 0.004914113 -0.010231684 0.004721475 0.003003051 0.006870961 -0.017895430 -0.016398137 0.000884001 -0.025783737 0.019984109 -0.034810173 0.009148312 -0.047657041 -0.006285908 0.012155664 -0.008227331 -0.005887798 0.002514292 -0.001500648 -0.000544708 0.000693369 0.006249152 0.002414332 -0.004230553 -0.001199178 -0.002512080 -0.000940007 0.005157804 -0.000929955 0.005695081 -0.002688170 -0.002945282 -0.000720833 -0.002453747 0.004061571 0.001722659 0.003646998 0.000082800 -0.001538258 0.000416688 0.003930966 0.004715674 0.002611881 0.000002475 0.072578892 0.017471178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.949589913521 -572.950342720266 -0.000752806745 -572.950345550495 -0.000002830229 -572.950347836146 -0.000002285651 -572.950366569513 -0.000018733367 -572.950364870298 0.000001699214 -572.950366818054 -0.000001947756 -572.950366835175 -0.000000017121 -572.950366850603 -0.000000015428 -572.950366851999 -0.000000001396 -572.950366852108 -0.000000000109 -572.950366852119 -0.000000000011 -572.950366852112 0.000000000006 -572.950366852 13 5.703303473124e+02 -2.576242603285e+03 8.158483103990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.826983 -18.819202 -18.780537 -18.777505 -10.053949 -10.051388 -9.960650 -9.940769 -9.915996 -9.885720 -9.885628 -1.033360 -1.024675 -0.950305 -0.944024 -0.774370 -0.706480 -0.653624 -0.616804 -0.591685 -0.545054 -0.515547 -0.453208 -0.439501 -0.429819 -0.418259 -0.416375 -0.403789 -0.395473 -0.381479 -0.365301 -0.362494 -0.348236 -0.337483 -0.306480 -0.306301 -0.292210 -0.291724 -0.285297 -0.259433 -0.249747 -0.239030 -0.132487 -0.038659 0.024893 0.025751 0.035875 0.103524 0.105703 0.118917 0.120340 0.135076 0.138939 0.154369 0.155433 0.171426 0.177372 0.187929 0.189300 0.201957 0.215335 0.217543 0.232718 0.258318 0.259042 0.265339 0.281407 0.296321 0.320199 0.336251 0.348433 0.352219 0.365924 0.375194 0.392549 0.397754 0.414974 0.424013 0.456728 0.457664 0.472308 0.484946 0.506876 0.539107 0.566795 0.587272 0.616561 0.629887 0.641970 0.668822 0.677514 0.735752 0.741840 0.764144 0.775407 0.785274 0.795045 0.838332 0.873521 0.904857 0.924513 0.955725 0.964290 0.980082 1.060905 1.075077 1.099728 1.108313 1.117833 1.143683 1.180503 1.226755 1.229040 1.326866 1.430414 1.543479 1.603221 1.695962 1.745985 22.288312 22.450097 22.531715 22.575807 22.622170 22.682640 22.702146 41.436273 41.460366 41.520838 41.539031 29.115658 29.116162 29.116913 29.117147 15.956763 15.957567 15.955489 15.953308 15.958099 15.956974 15.957105 2.506572 2.506263 2.849379 2.852762 1.560532 1.492135 1.728173 1.347120 1.887677 1.423761 1.853016 1.578202 1.863389 2.046616 1.452802 2.051017 1.629593 1.540281 1.176837 1.141334 2.132204 2.253192 1.067796 1.227273 1.395614 1.368810 2.270401 2.396411 1.584005 2.456658 2.364163 1.945124 2.350091 1.627454 2.029937 1.563263 1.853155 1.265191 1.065598 1.612432 1.935694 1.404836 1.341169 1.950808 2.128212 1.044042 0.959790 1.172560 1.479543 1.242842 1.378481 1.398638 1.419999 1.737450 1.371600 1.752770 2.102948 1.339484 1.493824 1.175175 2.138216 2.429578 1.986608 2.083746 1.346390 1.871464 2.780868 2.214065 1.998323 3.076041 1.734401 1.673203 2.577929 2.597553 2.582810 2.434595 2.559904 2.644487 1.918206 2.691475 2.777964 2.745320 2.648782 2.764174 2.615319 2.712477 3.030607 2.934441 3.050952 2.891212 3.173736 2.777707 2.903631 2.754253 2.684858 2.748505 2.590964 2.860728 2.575235 2.994874 2.534965 2.875035 2.850956 3.071550 4.791019 4.910716 5.104096 5.207957 57.412036 57.402990 57.385615 57.403376 57.397167 57.384462 57.399081 105.855191 105.852504 105.842561 105.840259 5.703303473124D+02 PT1599.900S Thu Jan 4 11:43:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.405615 -0.181910 -0.429094 -0.223546 -0.252399 0.495717 -0.710342 -0.724365 -0.478263 0.021668 0.175133 0.289397 0.245934 0.220949 0.233550 0.230500 0.218117 0.238673 0.270463 0.385296 0.380137 0.00000 -10.05139 -9.96065 -9.94077 -9.91600 -9.88572 -9.88563 -1.03336 -1.02467 -0.95030 -0.94402 -0.77437 -0.70648 -0.65362 -0.61680 -0.59169 -0.54505 -0.51555 -0.45321 -0.43950 -0.42982 -0.41826 -0.41637 -0.40379 -0.39547 -0.38148 -0.36530 -0.36249 -0.34824 -0.33748 -0.30648 -0.30630 -0.29221 -0.29172 -0.28530 -0.25943 -0.24975 -0.23903 -0.13249 -0.03866 0.02489 0.02575 0.03588 0.10352 0.10570 0.11892 0.12034 0.13508 0.13894 0.15437 0.15543 0.17143 0.17737 0.18793 0.18930 0.20196 0.21534 0.21754 0.23272 0.25832 0.25904 0.26534 0.28141 0.29632 0.32020 0.33625 0.34843 0.35222 0.36592 0.37519 0.39255 0.39775 0.41497 0.42401 0.45673 0.45766 0.47231 0.48495 0.50688 0.53911 0.56680 0.58727 0.61656 0.62989 0.64197 0.66882 0.67751 0.73575 0.74184 0.76414 0.77541 0.78527 0.79504 0.83833 0.87352 0.90486 0.92451 0.95572 0.96429 0.98008 1.06091 1.07508 1.09973 1.10831 1.11783 1.14368 1.18050 1.22675 1.22904 1.32687 1.43041 1.54348 1.60322 1.69596 1.74599 22.28831 22.45010 22.53172 22.57581 22.62217 22.68264 22.70215 41.43627 41.46037 41.52084 41.53903 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 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 -18.82698 -18.81920 -18.78054 -18.77750 -10.05395 -10.05139 -9.96065 -9.94077 -9.91600 -9.88572 -9.88563 -1.03336 -1.02467 -0.95030 -0.94402 -0.77437 -0.70648 -0.65362 -0.61680 -0.59169 -0.54505 -0.51555 -0.45321 -0.43950 -0.42982 -0.41826 -0.41637 -0.40379 -0.39547 -0.38148 -0.36530 -0.36249 -0.34824 -0.33748 -0.30648 -0.30630 -0.29221 -0.29172 -0.28530 -0.25943 -0.24975 -0.23903 -0.13249 -0.03866 0.02489 0.02575 0.03588 0.10352 0.10570 0.11892 0.12034 0.13508 0.13894 0.15437 0.15543 0.17143 0.17737 0.18793 0.18930 0.20196 0.21534 0.21754 0.23272 0.25832 0.25904 0.26534 0.28141 0.29632 0.32020 0.33625 0.34843 0.35222 0.36592 0.37519 0.39255 0.39775 0.41497 0.42401 0.45673 0.45766 0.47231 0.48495 0.50688 0.53911 0.56680 0.58727 0.61656 0.62989 0.64197 0.66882 0.67751 0.73575 0.74184 0.76414 0.77541 0.78527 0.79504 0.83833 0.87352 0.90486 0.92451 0.95572 0.96429 0.98008 1.06091 1.07508 1.09973 1.10831 1.11783 1.14368 1.18050 1.22675 1.22904 1.32687 1.43041 1.54348 1.60322 1.69596 1.74599 22.28831 22.45010 22.53172 22.57581 22.62217 22.68264 22.70215 41.43627 41.46037 41.52084 41.53903 0.58054 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09782 0.00377 0.08576 -0.00069 0.00948 -0.00341 0.01342 -0.00001 -0.01373 0.00233 -0.00401 -0.00264 -0.02702 0.01184 -0.00016 0.01437 -0.00036 -0.02546 0.00496 0.00078 -0.03753 0.00508 -0.00030 0.00313 -0.00870 -0.01392 -0.00148 0.00014 0.00007 0.00444 -0.00558 0.00003 -0.00001 0.05034 0.00673 0.01718 0.01168 -0.01363 -0.00007 0.01025 0.00645 0.01241 0.01842 0.00809 -0.02396 0.00003 0.00004 0.00103 0.00093 0.00009 -0.00013 0.00685 0.00353 -0.02234 0.00019 -0.01352 -0.00086 -0.00001 0.00392 0.00017 0.00856 0.00370 -0.00022 0.00125 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|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 1.13237 0.85934 0.95379 0.89731 1.00630 1.18999 1.24766 0.23328 0.40775 0.49845 1.13255 0.85914 0.97699 0.85947 1.29007 1.04903 1.03231 0.45278 0.20948 0.37740 1.13239 0.85935 0.95575 0.89605 1.01055 1.17958 1.24715 0.23141 0.40563 0.50265 1.13255 0.85915 0.97747 0.85646 1.27900 1.05885 1.03386 0.44073 0.22429 0.38169 1.17428 0.81408 0.71882 0.63903 0.93962 0.83074 0.86273 0.11072 0.08618 0.03447 1.17453 0.81386 0.76662 0.42431 0.88981 0.92011 0.72609 -0.06754 -0.22001 0.18753 1.17426 0.81434 0.72502 0.70383 0.92939 0.91092 0.86277 0.23226 0.21274 0.14581 1.17426 0.81434 0.72498 0.70413 0.90148 0.91768 0.88393 0.19200 0.22065 0.17799 1.17438 0.81398 0.75372 0.61090 0.88701 0.96809 0.75631 0.04142 0.17331 0.21793 1.17466 0.81384 0.80816 0.26432 0.82860 0.87299 0.73141 0.13520 0.09370 0.17596 1.17466 0.81392 0.80669 0.24982 0.86757 0.83075 0.73844 0.12573 0.06147 0.17079 0.51055 0.20917 0.50899 0.24511 0.51036 0.26992 0.51076 0.26864 0.51036 0.27007 0.50894 0.24437 0.51080 0.26874 0.50296 0.20370 0.47078 0.14360 0.47278 0.14492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.426240 -0.239213 -0.420491 -0.244040 -0.210673 0.384696 -0.711346 -0.711421 -0.397046 0.101155 0.160157 0.280283 0.245894 0.219722 0.220598 0.219562 0.246688 0.220464 0.293343 0.385616 0.382294 0.00000 3.72300342e-01 2.45958468e-01 -6.45874221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9463 0.6252 -0.1642 1.1460 -52.2783 -73.9728 -64.1909 1.7889 -2.9159 -1.1089 11.2024 -10.4921 -0.7102 1.7889 -2.9159 -1.1089 -17.1365 16.8188 10.4714 9.2584 -29.7127 4.2423 -1.0318 -5.3976 3.6592 6.5874 -976.8578 -854.3136 -300.0621 -68.9912 33.0416 -19.7961 -19.2878 127.3453 -6.2686 -394.2867 -259.4768 -190.6164 0.1068 52.3027 -19.9908 0 -572.9503669 3.798E-9 5.952E-5 8.3286775,-7.8006517,-0.5280258,1.3299893,-2.1679373,-0.8244584 C01 [X(C7H10O4)] 0.3723003 0.2459585 -0.0645874 @ 0.000085608 0.000036056 -0.000046645 -0.000005817 0.000135624 -0.000007437 0.000037529 0.000010529 -0.000007671 0.000042834 0.000118073 0.000021324 0.000061237 0.000024585 0.000181054 -0.000069126 0.000074982 0.000021736 -0.000010289 0.000004215 -0.000153991 -0.000027393 0.000036564 -0.000044394 0.000030474 -0.000075359 0.000002710 -0.000075848 -0.000219088 -0.000019611 -0.000109747 -0.000136218 -0.000027007 -0.000007986 -0.000016840 -0.000004990 0.000029080 -0.000011841 0.000037476 0.000012647 0.000002628 0.000015577 -0.000015089 0.000007355 0.000024602 -0.000023567 0.000000091 0.000002036 -0.000003847 -0.000012082 0.000004755 0.000012025 -0.000007105 0.000015717 -0.000000938 0.000001324 -0.000011948 -0.000003621 0.000025831 0.000010470 0.000041832 0.000000676 -0.000013763 148.0725 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230410 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000230410-Freq.chk nprocshared=4 mem=3GB #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 000230410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000071 0.016070 0.005501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.1135588547 130 304 130 42 42 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 0 148.0725 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308940 0.000000 5.997351 4.791216 0.000000 5.496526 5.234494 2.321245 0.000000 2.874231 3.827205 4.505319 3.073614 0.000000 2.437966 2.466379 3.679704 3.109130 1.524026 0.000000 3.047814 4.408756 5.535461 4.070359 1.555181 2.553794 0.000000 3.041944 4.407541 5.527406 4.073028 1.555604 2.551676 2.572539 0.000000 3.647919 2.795001 2.352587 2.480265 2.573936 1.373933 3.635993 3.632124 0.000000 1.400029 1.254984 4.713438 4.582174 2.653125 1.513468 3.238545 3.235867 2.409837 0.000000 4.978671 4.263602 1.407147 1.257498 3.138462 2.551337 4.212766 4.209504 1.479624 3.844548 0.000000 3.947247 4.580341 4.024239 2.178488 1.103016 2.116532 2.157840 2.158969 2.625567 3.523311 2.618379 0.000000 2.413754 4.164439 6.250147 5.019074 2.212787 2.883266 1.102116 2.840825 4.132187 3.024231 4.984094 3.091267 0.000000 3.948775 5.474538 6.217864 4.433895 2.181298 3.494011 1.105370 2.801882 4.512261 4.272014 4.850017 2.459355 1.790431 0.000000 3.595346 4.517392 5.243836 3.946604 2.210607 2.790028 1.105321 3.538925 3.573668 3.517048 4.036961 2.518132 1.794129 1.785510 0.000000 3.938904 5.471955 6.216518 4.443140 2.181947 3.493124 2.797553 1.105318 4.512220 4.267825 4.852730 2.464648 3.166626 2.572044 3.806044 0.000000 2.400936 4.154755 6.236395 5.018050 2.211771 2.875130 2.843804 1.102102 4.121848 3.013734 4.975857 3.091341 2.668243 3.179658 3.865236 1.790722 0.000000 3.594165 4.522853 5.228855 3.947206 2.210660 2.790272 3.538491 1.105266 3.569200 3.519737 4.029985 2.515680 3.865441 3.806327 4.392861 1.785810 1.794624 0.000000 3.914877 2.375406 2.422532 3.371783 3.546720 2.127282 4.503961 4.498438 1.095517 2.526749 2.178488 3.713407 4.834789 5.463297 4.370793 5.461265 4.821490 4.364901 0.000000 0.996279 2.360002 6.670466 6.392284 3.867830 3.289546 3.955074 3.950787 4.362056 1.958042 5.770450 4.933231 3.192477 4.843723 4.424707 4.834416 3.181828 4.426283 4.420700 0.000000 6.859810 5.771467 0.995758 2.383536 5.082000 4.474198 6.086090 6.078982 3.222283 5.623662 1.970234 4.419047 6.902364 6.643495 5.764196 6.643752 6.890247 5.749470 3.411207 7.580505 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:7,8,9,5,6,11,10,3,4,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CC3CCC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s6;s3s4s9;s5;s7;s7;s7;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4416858 0.7651208 0.5625587 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= 3741 NPrTT= 19176 LenC2= 3547 LenP2D= 12529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.23D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.625643653111 -572.721350194900 -0.095706541789 -572.769396578829 -0.048046383929 -572.241788702840 0.527607875989 -572.912542480784 -0.670753777944 -572.931448446947 -0.018905966163 -572.950062362089 -0.018613915142 -572.950340371500 -0.000278009411 -572.950354903218 -0.000014531718 -572.950361279500 -0.000006376282 -572.950399709716 -0.000038430216 -572.950399283777 0.000000425939 -572.950399816447 -0.000000532671 -572.950399822155 -0.000000005708 -572.950399838207 -0.000000016052 -572.950399839624 -0.000000001417 -572.950399839648 -0.000000000024 -572.950399839670 -0.000000000021 -572.950399839687 -0.000000000017 -572.950399840 19 5.703302355180e+02 -2.576242233197e+03 8.158480389848e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.60D-15 1.52D-09 XBig12= 2.78D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 1.53D+02 2.82D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 4.88D-01 1.07D-01. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 3.35D-04 2.33D-03. 40 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 4.63D-08 2.76D-05. 6 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.96D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 8.15D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.893 4.083 95.436 0.007 0.004 58.040 233.748 13.313 192.898 -0.035 0.052 84.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.800S Thu Jan 4 11:46:21 2018 -18.82699 -18.81920 -18.78054 -18.77751 -10.05395 -10.05140 -9.96066 -9.94078 -9.91599 -9.88572 -9.88563 -1.03336 -1.02468 -0.95031 -0.94403 -0.77437 -0.70648 -0.65363 -0.61680 -0.59169 -0.54505 -0.51555 -0.45321 -0.43950 -0.42982 -0.41827 -0.41638 -0.40380 -0.39548 -0.38148 -0.36530 -0.36250 -0.34824 -0.33748 -0.30648 -0.30630 -0.29221 -0.29173 -0.28530 -0.25944 -0.24975 -0.23903 -0.13249 -0.03866 0.02489 0.02575 0.03588 0.10352 0.10570 0.11891 0.12034 0.13507 0.13892 0.15436 0.15542 0.17142 0.17735 0.18792 0.18928 0.20195 0.21533 0.21750 0.23270 0.25831 0.25905 0.26529 0.28139 0.29631 0.32021 0.33624 0.34843 0.35219 0.36594 0.37519 0.39253 0.39778 0.41497 0.42399 0.45673 0.45765 0.47230 0.48498 0.50687 0.53908 0.56678 0.58728 0.61656 0.62989 0.64197 0.66884 0.67750 0.73574 0.74183 0.76413 0.77541 0.78524 0.79503 0.83831 0.87351 0.90485 0.92451 0.95572 0.96426 0.98006 1.06089 1.07507 1.09973 1.10831 1.11780 1.14368 1.18049 1.22675 1.22904 1.32680 1.43043 1.54349 1.60323 1.69595 1.74598 22.28830 22.45009 22.53170 22.57580 22.62217 22.68265 22.70213 41.43627 41.46036 41.52083 41.53903 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 O O O O C C C C C C C H H H H H H H H H H -0.426232 -0.239213 -0.420475 -0.243998 -0.210394 0.384640 -0.711516 -0.711620 -0.396983 0.101133 0.160092 0.280254 0.245924 0.219748 0.220607 0.219589 0.246716 0.220478 0.293335 0.385618 0.382298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.040615 -0.239213 -0.038178 -0.243998 0.069860 0.384640 -0.025238 -0.024837 -0.103648 0.101133 0.160092 0.00000 -3.96773543e-01 -2.13906417e-01 5.68802716e-03 1.26892515e+02 4.08253063e+00 9.54363353e+01 7.33607879e-03 4.23044201e-03 5.80404821e+01 -8.0133 -0.0007 0.0003 0.0003 4.8694 13.4135 27.0404 44.7251 82.8642 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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