Gaussian 09 GINC-KIMIK2025 CBGUSER 000125774 EM64L-G09RevD.01 2-Jul-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 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12559.inp" -scrdir="/scratch/" chk=000125774.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 000125774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 7 9 8 19 8 6 16 17 6 7 11 12 8 13 14 15 10 18 20 21 1.8171 1.7195 1.3582 0.981 1.2248 1.4663 1.0196 1.0194 1.5355 1.5315 1.0982 1.0987 1.5184 1.0949 1.0953 1.0951 1.336 1.0854 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 16 6 6 6 7 7 11 4 4 4 5 5 8 1 1 1 5 5 14 2 2 3 1 1 10 9 9 20 1 2 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 9 19 16 17 17 7 11 12 11 12 12 5 8 13 8 13 13 5 14 15 14 15 15 3 6 6 10 18 18 20 21 21 99.6982 111.8782 109.5182 109.4823 106.0924 115.535 108.5034 108.4057 108.8422 108.9402 106.2181 109.2077 106.5093 109.5627 111.1528 111.2643 109.0221 113.1788 107.9882 107.8129 109.8232 110.0931 107.7717 122.6291 112.3426 125.0162 122.3774 118.9306 118.692 120.1219 122.4029 117.4752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 19 19 16 16 16 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 5 5 13 13 1 1 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 14 15 10 18 3 6 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 20 21 20 21 -179.8678 -58.0733 58.1197 179.9981 0.0061 -0.5326 -179.3251 175.2387 -64.6409 53.1402 59.3037 179.424 -62.7949 56.4563 -60.7672 177.5248 178.9573 61.7337 -59.9743 -66.0969 176.6796 54.9716 178.8726 58.1128 -60.3993 56.5521 -64.2078 177.2801 -58.8587 -179.6186 61.8693 174.8619 -3.8964 -66.282 114.9596 56.7242 -122.0341 -179.9917 0.0014 0.0002 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 18387 LenC2= 3462 LenP2D= 11703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.12D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00148 0.00291 0.00337 0.00378 0.00468 0.01423 0.02224 0.02455 0.02876 0.02937 0.03711 0.04099 0.04572 0.05032 0.05080 0.05439 0.05745 0.07040 0.08217 0.11236 0.12144 0.13582 0.15013 0.15627 0.15972 0.16003 0.16253 0.16565 0.17132 0.19306 0.21425 0.21679 0.22228 0.22769 0.23935 0.25639 0.26439 0.28822 0.29455 0.31094 0.33513 0.33928 0.34013 0.34103 0.34316 0.34718 0.35363 0.35380 0.35722 0.39402 0.44432 0.44759 0.47940 0.51532 0.59955 0.91678 RFO step: Lambda=-3.58068758D-08. 1 2 3 0.00141522 0.00000180 0.00000000 0.00000157 0.00000040 0.00000040 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 D41 3.58570 3.44092 2.63930 1.88075 2.36450 2.76283 1.93223 1.92552 2.95604 2.89818 2.08796 2.09121 2.88944 2.10997 2.08531 2.08418 2.56273 2.07424 2.06974 2.06978 1.73533 1.91057 2.01216 2.02875 2.01841 1.95268 1.90104 1.87551 1.93795 1.91024 1.88414 1.96383 1.89250 1.97500 1.94568 1.85044 1.83270 1.90604 1.88364 1.89209 1.94911 1.91378 1.91806 2.13633 1.94881 2.19790 2.16518 1.99351 2.12370 2.09750 2.13971 2.04596 2.89921 -1.26190 0.81485 2.87129 -0.31261 0.00160 -3.12273 -2.39171 -0.23135 1.79438 1.44723 -2.67560 -0.64987 1.03142 -1.09911 -3.08414 -3.10268 1.04997 -0.93506 -1.06579 3.08686 1.10183 -3.02805 1.17318 -0.95716 1.12709 -0.95486 -3.08520 -0.95126 -3.03321 1.11964 -3.08223 0.07736 -0.91103 2.24856 1.08503 -2.03856 3.08266 -0.05306 -0.01358 3.13388 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00027 0.00000 0.00015 0.00002 0.00006 0.00005 -0.00002 0.00006 -0.00002 -0.00003 0.00002 0.00009 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00009 0.00007 -0.00032 -0.00029 -0.00035 0.00000 0.00001 0.00010 -0.00005 -0.00012 0.00007 -0.00003 0.00000 0.00004 0.00019 0.00000 -0.00021 -0.00011 0.00007 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00020 -0.00020 0.00016 -0.00013 -0.00004 -0.00013 0.00009 0.00004 -0.00130 -0.00128 -0.00126 -0.00126 -0.00144 -0.00003 0.00024 -0.00075 -0.00053 -0.00076 0.00069 0.00091 0.00068 0.00005 -0.00007 0.00008 -0.00002 -0.00013 0.00002 0.00012 0.00001 0.00016 -0.00048 -0.00051 -0.00050 -0.00045 -0.00048 -0.00047 -0.00042 -0.00045 -0.00044 0.00086 0.00113 0.00095 0.00122 0.00092 0.00120 -0.00026 -0.00023 -0.00006 -0.00003 0.00004 0.00007 0.00005 0.00000 -0.00005 0.00017 0.00005 0.00007 -0.00017 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00015 -0.00020 -0.00026 0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00019 0.00008 0.00004 0.00011 -0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00002 0.00010 0.00001 -0.00003 0.00000 0.00003 -0.00016 0.00003 0.00012 0.00004 -0.00005 0.00001 -0.00004 -0.00005 -0.00011 -0.00056 -0.00066 0.00005 0.00021 -0.00154 -0.00147 -0.00142 -0.00063 -0.00056 -0.00050 0.00003 -0.00002 -0.00005 0.00001 -0.00004 -0.00007 -0.00003 -0.00008 -0.00011 -0.00008 -0.00001 -0.00010 -0.00006 0.00001 -0.00008 -0.00007 0.00000 -0.00009 0.00095 0.00112 0.00084 0.00101 0.00087 0.00104 -0.00013 -0.00010 -0.00002 0.00002 0.00008 0.00011 -0.00022 0.00000 0.00010 0.00019 0.00011 0.00012 -0.00019 0.00007 -0.00001 -0.00003 0.00000 0.00010 -0.00002 -0.00002 -0.00006 0.00000 0.00001 -0.00003 0.00005 0.00007 -0.00048 -0.00050 -0.00061 0.00002 -0.00001 0.00008 -0.00007 -0.00007 0.00005 -0.00022 0.00008 0.00008 0.00030 -0.00001 -0.00022 -0.00013 0.00001 -0.00002 0.00006 0.00010 -0.00002 -0.00004 0.00021 -0.00017 0.00001 -0.00010 0.00008 -0.00009 0.00004 0.00005 -0.00133 -0.00133 -0.00137 -0.00182 -0.00210 0.00002 0.00044 -0.00229 -0.00200 -0.00218 0.00006 0.00036 0.00017 0.00007 -0.00009 0.00003 -0.00001 -0.00017 -0.00005 0.00009 -0.00007 0.00005 -0.00055 -0.00052 -0.00060 -0.00051 -0.00047 -0.00055 -0.00049 -0.00045 -0.00053 0.00181 0.00225 0.00179 0.00223 0.00180 0.00224 -0.00039 -0.00032 -0.00008 -0.00002 3.58578 3.44104 2.63907 1.88075 2.36459 2.76302 1.93234 1.92564 2.95585 2.89826 2.08794 2.09119 2.88945 2.11008 2.08528 2.08416 2.56267 2.07424 2.06976 2.06975 1.73539 1.91063 2.01169 2.02825 2.01780 1.95269 1.90104 1.87559 1.93788 1.91017 1.88420 1.96361 1.89258 1.97508 1.94598 1.85043 1.83248 1.90592 1.88365 1.89207 1.94917 1.91388 1.91804 2.13629 1.94902 2.19772 2.16519 1.99342 2.12378 2.09741 2.13975 2.04600 2.89788 -1.26323 0.81348 2.86947 -0.31471 0.00162 -3.12229 -2.39400 -0.23335 1.79221 1.44729 -2.67524 -0.64969 1.03150 -1.09920 -3.08411 -3.10269 1.04980 -0.93511 -1.06569 3.08679 1.10188 -3.02861 1.17267 -0.95775 1.12658 -0.95533 -3.08575 -0.95175 -3.03366 1.11910 -3.08042 0.07961 -0.90924 2.25079 1.08683 -2.03633 3.08228 -0.05338 -0.01366 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.007538 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076237e-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 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 7 9 8 19 8 6 16 17 6 7 11 12 8 13 14 15 10 18 20 21 1.8975 1.8209 1.3967 0.9953 1.2512 1.462 1.0225 1.0189 1.5643 1.5337 1.1049 1.1066 1.529 1.1165 1.1035 1.1029 1.3561 1.0976 1.0953 1.0953 -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 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 7 8 6 6 16 6 6 6 7 7 11 4 4 4 5 5 8 1 1 1 5 5 14 2 2 3 1 1 10 9 9 20 1 2 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 9 19 16 17 17 7 11 12 11 12 12 5 8 13 8 13 13 5 14 15 14 15 15 3 6 6 10 18 18 20 21 21 99.4272 109.4674 115.2885 116.2388 115.6463 111.8801 108.9218 107.4589 111.0363 109.4485 107.9533 112.5191 108.4322 113.1593 111.4791 106.0223 105.006 109.2083 107.9248 108.409 111.6757 109.6515 109.8967 122.4028 111.6587 125.9302 124.0558 114.2199 121.6788 120.178 122.5965 117.2246 -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 9 9 9 7 7 19 19 16 16 16 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 5 5 13 13 1 1 18 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 7 7 7 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 5 14 15 10 18 3 6 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 20 21 20 166.1127 -72.3015 46.6874 164.513 -17.9112 0.0915 -178.9195 -137.0349 -13.2554 102.8106 82.92 -153.3005 -37.2345 59.0963 -62.9746 -176.7082 -177.7704 60.1587 -53.5749 -61.0651 176.864 63.1304 -173.4945 67.2185 -54.8411 64.5775 -54.7095 -176.769 -54.503 -173.79 64.1505 -176.5986 4.4326 -52.1982 128.833 62.1676 -116.8011 176.6237 -3.0401 -0.7783 -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 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.043548 0.000000 5.359848 2.266931 0.000000 4.678942 3.616931 2.669681 0.000000 2.799613 2.980534 3.459974 2.447278 0.000000 4.218690 2.391306 2.437208 1.466312 1.535467 0.000000 1.817097 3.683750 3.624978 2.980620 1.531455 2.594282 0.000000 4.754875 1.358240 1.224809 2.391861 2.519096 1.518402 3.087171 0.000000 1.719463 5.986476 5.831808 5.467172 4.119285 5.294410 2.703899 5.560559 0.000000 2.683629 7.204264 7.131720 6.778068 5.350736 6.598449 4.004541 6.863755 1.336032 0.000000 2.953584 2.679859 3.854507 3.388989 1.098175 2.152655 2.153524 2.758127 4.415073 5.546769 0.000000 2.975223 3.940716 4.379255 2.725176 1.098724 2.151791 2.155194 3.456329 4.428663 5.564242 1.757034 0.000000 4.984959 2.634853 3.134592 2.103342 2.185390 1.094909 3.534153 2.141986 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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 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 N 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 H 1S|2S|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 0.74099 1.22744 0.97644 1.00905 1.07395 0.85023 1.79069 1.80905 1.79881 0.21150 0.20915 0.21051 0.60998 0.83742 0.71034 0.29218 0.84861 0.54061 1.13228 0.85945 0.95063 0.86599 1.24908 1.03797 1.19314 0.48675 0.22673 0.39682 1.13250 0.85917 0.97760 0.83515 1.02540 1.27228 1.09525 0.36154 0.40997 0.23307 1.15943 0.83093 0.84621 0.82437 1.05184 0.97002 1.03340 0.30442 0.22509 0.30548 1.17424 0.81420 0.72290 0.63300 0.83663 0.93720 0.90638 0.01434 0.17784 0.16806 1.17430 0.81410 0.73424 0.59267 0.91377 0.84575 0.86172 0.12657 0.12078 0.02917 1.17422 0.81423 0.71527 0.78802 0.82044 0.96035 0.91010 0.07419 0.29698 0.15818 1.17459 0.81389 0.81118 0.20656 0.74050 0.89003 0.83033 0.18361 0.12298 0.08808 1.17438 0.81423 0.77065 0.50839 0.95324 0.80421 0.89116 0.02604 0.25639 0.12225 1.17434 0.81435 0.74669 0.54916 0.91849 0.80356 0.92537 0.10338 0.26453 0.24031 0.51241 0.24301 0.51547 0.25798 0.51890 0.22456 0.51550 0.20819 0.51090 0.19285 0.50898 0.21485 0.51044 0.22577 0.51422 0.23091 0.47667 0.13911 0.51538 0.26155 0.51653 0.25419 2.3436 -0.8617 -1.2020 2.7712 -65.2592 -59.5326 -74.0380 -3.6881 -7.1540 -0.6667 1.0174 6.7440 -7.7614 -3.6881 -7.1540 -0.6667 81.1835 13.0933 14.1753 55.5031 6.6798 4.3778 6.4935 0.6365 2.6998 -12.0225 -2484.5127 -313.8308 -339.0436 -34.9614 -39.0795 41.1423 -28.1624 -44.5821 0.2836 -472.8687 -503.4000 -123.6239 -12.4065 -20.5002 -19.8721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.968890 0.000000 5.651057 2.321457 0.000000 4.723412 3.672486 2.752568 0.000000 2.804873 2.887506 3.610817 2.517193 0.000000 4.242487 2.421760 2.479683 1.462025 1.564270 0.000000 1.897469 3.500066 3.791712 3.023600 1.533653 2.566538 0.000000 4.860223 1.396657 1.251239 2.426742 2.556647 1.529027 3.078372 0.000000 1.820858 6.096515 6.272684 5.495290 4.203157 5.371027 2.836854 5.795846 0.000000 2.814300 7.270442 7.546899 6.848797 5.460473 6.697006 4.144642 7.079273 1.356137 0.000000 3.035345 2.558060 3.984918 3.449679 1.104900 2.188306 2.188477 2.792738 4.632307 5.769593 0.000000 2.917323 3.887534 4.503864 2.755332 1.106623 2.170315 2.169536 3.488704 4.383738 5.589270 1.788631 0.000000 4.961630 2.643202 3.112792 2.160608 2.158189 1.116550 3.492825 2.113925 6.281941 7.578363 2.426587 2.470161 0.000000 2.471223 3.061524 3.382146 3.485850 2.195443 2.894373 1.103498 2.819047 3.100028 4.311067 2.521646 3.098818 3.855857 0.000000 2.477608 4.160505 3.834831 2.640211 2.169368 2.763548 1.102902 3.388079 2.866138 4.220386 3.094604 2.527679 3.783228 1.806236 0.000000 5.425700 3.837652 2.283624 1.022491 3.337279 2.111914 3.619251 2.454258 5.989097 7.335644 4.197853 3.733076 2.792019 3.839284 3.147867 0.000000 5.130297 4.482658 3.698239 1.018941 2.984287 2.119671 3.651548 3.323995 5.955415 7.282981 3.924876 2.839370 2.434209 4.302313 3.203118 1.727887 0.000000 2.481972 6.004033 5.774614 5.006507 4.221983 5.123227 2.757973 5.486893 1.097639 2.146476 4.844513 4.467782 6.129419 2.968736 2.416543 5.364271 5.500998 0.000000 5.659100 0.995251 2.401747 4.388854 3.813548 3.289800 4.205241 1.966642 6.625715 7.746400 3.481575 4.848432 3.538901 3.558182 4.825580 4.361115 5.259661 6.489843 0.000000 3.819389 8.053503 8.099525 7.457043 6.331001 7.453064 4.931099 7.771233 2.128853 1.095261 6.721456 6.477950 8.395696 5.025992 4.833761 7.846765 7.897492 2.483210 8.467931 0.000000 3.023814 7.624098 8.190229 7.496564 5.814198 7.184593 4.659236 7.599089 2.153862 1.095281 5.952563 5.887544 7.970817 4.842430 4.926205 8.065527 7.901458 3.132325 8.119232 1.869984 0.000000 2.1474342 0.4422575 0.4329917 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 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= 18387 LenC2= 3442 LenP2D= 11589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.68D-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 -837.493030803558 -837.467131335525 0.025899468033 -837.707760130266 -0.240628794741 -837.499745645472 0.208014484794 -837.785501618127 -0.285755972654 -837.813407564319 -0.027905946192 -837.815056525753 -0.001648961434 -837.815133457434 -0.000076931681 -837.815142735357 -0.000009277923 -837.815262210963 -0.000119475605 -837.815261983371 0.000000227592 -837.815262344607 -0.000000361236 -837.815262394351 -0.000000049744 -837.815262421725 -0.000000027374 -837.815262424592 -0.000000002868 -837.815262424687 -0.000000000095 -837.815262424696 -0.000000000010 -837.815262425 17 8.354402361810e+02 -3.188565061039e+03 9.082008192048e+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= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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. 9.22029296e-01 -3.39018170e-01 -4.72897364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007541189 -0.015883823 -0.047570637 -0.001783613 0.005756964 -0.031906418 0.008087452 0.013341177 0.035089723 0.002213920 -0.011379836 0.003911787 -0.007559637 0.000834519 -0.015015329 -0.008206327 0.001253468 0.014470699 0.024793983 -0.000284024 0.018208946 -0.002952342 -0.017356999 -0.007478093 -0.009267030 0.009455909 0.025218805 -0.021057699 0.004350306 0.002365528 0.001071872 0.002846587 -0.005044952 -0.000750810 -0.006583104 -0.001837835 0.003457079 0.003734427 -0.016877297 0.002051053 0.005632000 0.002628489 0.002741153 -0.002069801 0.004616723 0.006690870 0.004563906 0.012220534 -0.008951727 -0.009350531 -0.001234207 0.007834207 0.000256946 0.005055695 0.002916176 0.009827018 0.004621593 -0.004180784 0.002060564 0.004135477 -0.004688983 -0.001005672 -0.005579230 0.047570637 0.012320512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.834843172892 -837.834879492683 -0.000036319791 -837.834878489074 0.000001003609 -837.834987850593 -0.000109361519 -837.834988032598 -0.000000182006 -837.834987936124 0.000000096474 -837.834988054755 -0.000000118631 -837.834988059315 -0.000000004560 -837.834988059506 -0.000000000191 -837.834988059544 -0.000000000038 -837.834988059543 0.000000000001 -837.834988060 11 8.346720613995e+02 -3.165979374391e+03 8.974542509329e+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= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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 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 -88.080504 -18.826173 -18.783600 -13.982630 -10.051391 -9.965051 -9.924357 -9.922557 -9.910572 -9.890522 -7.681735 -5.704831 -5.699991 -5.691148 -1.033321 -0.953403 -0.821605 -0.741555 -0.706031 -0.665304 -0.618294 -0.566263 -0.535339 -0.496655 -0.479368 -0.447489 -0.434399 -0.423506 -0.409265 -0.396530 -0.393015 -0.370762 -0.363486 -0.347347 -0.325180 -0.317279 -0.311547 -0.291368 -0.275769 -0.260077 -0.249630 -0.189737 -0.178259 -0.065912 -0.023651 0.006757 0.024116 0.038654 0.068532 0.090921 0.114152 0.120462 0.129378 0.134090 0.141549 0.162235 0.168323 0.171233 0.179726 0.197235 0.200132 0.212951 0.221995 0.251943 0.266151 0.285249 0.291993 0.299743 0.307742 0.308232 0.332657 0.343415 0.366515 0.379522 0.403504 0.406745 0.419032 0.447764 0.451621 0.458758 0.463441 0.499555 0.514004 0.535870 0.552245 0.585908 0.602412 0.607799 0.623923 0.633856 0.661566 0.753103 0.763353 0.775350 0.802012 0.813343 0.835522 0.868021 0.889582 0.890029 0.965423 0.969478 0.996349 1.019350 1.024041 1.059372 1.097693 1.135708 1.160928 1.185668 1.223160 1.296852 1.371426 1.405342 1.605001 1.672224 5.134812 5.148106 5.270714 7.387468 22.360455 22.385221 22.530822 22.595410 22.646247 22.674467 31.471294 41.443785 41.512673 191.628824 121.096247 29.116067 29.117136 22.049379 15.957215 15.959376 15.957401 15.957257 15.957313 15.957161 18.392392 17.452642 17.460299 17.472631 2.509324 2.845407 1.767955 1.717079 1.621939 1.673824 1.878340 1.782224 1.574584 1.457945 1.297396 1.379216 1.754461 1.736394 1.294201 1.499267 1.414229 1.510862 1.665191 1.700709 1.479500 1.243662 1.559069 2.385521 1.585641 1.358277 2.392563 1.651863 1.696874 2.296873 1.374519 1.828851 1.577185 2.149412 1.457012 1.133642 1.824547 1.583740 1.322200 1.255507 1.242242 1.181460 1.804069 1.428995 1.577531 1.640118 1.468353 0.908724 1.587429 1.544950 1.199464 1.556403 1.351859 1.643374 1.474604 1.183774 1.470722 1.779006 2.092063 2.388636 1.608137 1.748289 1.612017 2.025417 1.950157 1.975945 2.663141 2.619126 1.855910 2.493885 3.089158 2.519264 2.691623 2.473907 2.278200 2.330763 2.489184 2.766446 2.459558 2.804837 2.689399 2.688257 2.737061 2.797591 3.002402 3.160317 2.972326 3.117537 2.916232 2.783424 2.899925 2.684715 2.706961 2.652137 2.712240 2.647258 2.957570 2.808210 2.833392 3.319006 4.801372 5.172156 13.843183 13.890876 13.877855 29.723161 57.398834 57.399233 57.407933 57.395581 57.376491 57.400179 80.073381 105.853786 105.842504 495.162666 8.346720613995D+02 PT1231.100S Sun Jul 2 01:41:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C H H H H H H H H H H H 0.253062 -0.398833 -0.201922 -0.551209 -0.384803 -0.213064 -0.711982 0.138252 -0.320942 -0.540192 0.244581 0.226552 0.256538 0.276315 0.296256 0.276171 0.263784 0.254871 0.384221 0.223070 0.229273 0.00000 -9.96505 -9.92436 -9.92256 -9.91057 -9.89052 -7.68174 -5.70483 -5.69999 -5.69115 -1.03332 -0.95340 -0.82160 -0.74155 -0.70603 -0.66530 -0.61829 -0.56626 -0.53534 -0.49665 -0.47937 -0.44749 -0.43440 -0.42351 -0.40926 -0.39653 -0.39302 -0.37076 -0.36349 -0.34735 -0.32518 -0.31728 -0.31155 -0.29137 -0.27577 -0.26008 -0.24963 -0.18974 -0.17826 -0.06591 -0.02365 0.00676 0.02412 0.03865 0.06853 0.09092 0.11415 0.12046 0.12938 0.13409 0.14155 0.16224 0.16832 0.17123 0.17973 0.19724 0.20013 0.21295 0.22199 0.25194 0.26615 0.28525 0.29199 0.29974 0.30774 0.30823 0.33266 0.34341 0.36652 0.37952 0.40350 0.40675 0.41903 0.44776 0.45162 0.45876 0.46344 0.49956 0.51400 0.53587 0.55225 0.58591 0.60241 0.60780 0.62392 0.63386 0.66157 0.75310 0.76335 0.77535 0.80201 0.81334 0.83552 0.86802 0.88958 0.89003 0.96542 0.96948 0.99635 1.01935 1.02404 1.05937 1.09769 1.13571 1.16093 1.18567 1.22316 1.29685 1.37143 1.40534 1.60500 1.67222 5.13481 5.14811 5.27071 7.38747 22.36046 22.38522 22.53082 22.59541 22.64625 22.67447 31.47129 41.44379 41.51267 191.62882 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|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 -88.08050 -18.82617 -18.78360 -13.98263 -10.05139 -9.96505 -9.92436 -9.92256 -9.91057 -9.89052 -7.68174 -5.70483 -5.69999 -5.69115 -1.03332 -0.95340 -0.82160 -0.74155 -0.70603 -0.66530 -0.61829 -0.56626 -0.53534 -0.49665 -0.47937 -0.44749 -0.43440 -0.42351 -0.40926 -0.39653 -0.39302 -0.37076 -0.36349 -0.34735 -0.32518 -0.31728 -0.31155 -0.29137 -0.27577 -0.26008 -0.24963 -0.18974 -0.17826 -0.06591 -0.02365 0.00676 0.02412 0.03865 0.06853 0.09092 0.11415 0.12046 0.12938 0.13409 0.14155 0.16224 0.16832 0.17123 0.17973 0.19724 0.20013 0.21295 0.22199 0.25194 0.26615 0.28525 0.29199 0.29974 0.30774 0.30823 0.33266 0.34341 0.36652 0.37952 0.40350 0.40675 0.41903 0.44776 0.45162 0.45876 0.46344 0.49956 0.51400 0.53587 0.55225 0.58591 0.60241 0.60780 0.62392 0.63386 0.66157 0.75310 0.76335 0.77535 0.80201 0.81334 0.83552 0.86802 0.88958 0.89003 0.96542 0.96948 0.99635 1.01935 1.02404 1.05937 1.09769 1.13571 1.16093 1.18567 1.22316 1.29685 1.37143 1.40534 1.60500 1.67222 5.13481 5.14811 5.27071 7.38747 22.36046 22.38522 22.53082 22.59541 22.64625 22.67447 31.47129 41.44379 41.51267 191.62882 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00014 0.00174 -0.00005 0.00002 0.00000 0.00104 0.01853 0.00808 -0.00776 0.01654 0.00984 -0.00504 -0.01251 0.00173 0.00263 0.00092 0.00035 0.00460 -0.00014 -0.00022 -0.00101 0.00625 -0.00528 0.00095 -0.00007 0.00056 -0.00034 -0.00808 0.00499 -0.00002 0.00112 -0.00018 0.00054 -0.00131 0.00554 0.00001 -0.01371 0.00393 -0.00006 0.00056 0.00335 -0.00129 0.00129 0.00220 0.00024 -0.00127 -0.00135 -0.00003 -0.00063 -0.00258 -0.00438 -0.00256 0.00187 0.00145 -0.00060 0.00182 0.00160 0.00054 0.00011 0.00092 0.00039 -0.00245 -0.00460 -0.00031 0.00066 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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 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 N 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 H 1S|2S|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 0.74104 1.22736 0.97755 1.00867 1.07644 0.87649 1.78902 1.81016 1.79623 0.21215 0.20941 0.21131 0.58178 0.84544 0.67070 0.32822 0.91681 0.54781 1.13236 0.85938 0.95411 0.88824 1.24475 1.03018 1.17172 0.48467 0.24273 0.40256 1.13254 0.85915 0.97744 0.85222 1.03549 1.26067 1.07796 0.35905 0.42688 0.25609 1.15917 0.83136 0.81655 0.77276 1.22597 0.94272 0.94522 0.57203 0.18821 0.19969 1.17431 0.81420 0.72577 0.62652 0.83156 0.92848 0.89546 0.02213 0.16536 0.14073 1.17436 0.81413 0.73204 0.59278 0.89964 0.83108 0.86288 0.11035 0.10097 0.03637 1.17433 0.81422 0.71758 0.78955 0.78842 0.94745 0.90323 0.09489 0.28094 0.16748 1.17470 0.81392 0.81135 0.24712 0.74154 0.87064 0.80422 0.17807 0.12446 0.08688 1.17452 0.81426 0.76530 0.54344 0.91866 0.78714 0.86388 0.03632 0.27470 0.10961 1.17440 0.81438 0.74965 0.56003 0.90544 0.78129 0.93491 0.10218 0.26789 0.22037 0.50999 0.25353 0.51088 0.26508 0.50959 0.23309 0.51220 0.21915 0.50529 0.20923 0.48920 0.19247 0.50046 0.21692 0.51011 0.25685 0.47159 0.14302 0.51029 0.27139 0.51075 0.26194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C H H H H H H H H H H H 0.173417 -0.410704 -0.237505 -0.653668 -0.324550 -0.154594 -0.678081 0.147107 -0.287837 -0.510549 0.236478 0.224037 0.257326 0.268651 0.285481 0.318323 0.282621 0.233035 0.385388 0.218320 0.227306 0.00000 8.37201415e-01 -2.09959389e-01 -1.02921366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1280 -0.5337 -0.2616 2.2094 -67.8556 -61.4007 -70.4855 -2.9028 -7.4283 -1.8923 -1.2750 5.1799 -3.9049 -2.9028 -7.4283 -1.8923 52.0514 14.2000 28.0744 54.8865 12.9690 3.3007 10.0164 -2.3580 3.4652 -8.9725 -2638.9429 -297.4892 -349.6752 -31.6505 -88.6599 40.9414 -16.9393 -38.9506 0.9604 -500.8132 -513.7414 -123.7557 -28.8717 -17.5111 -17.5249 0 -837.8349881 7.385E-9 2.531E-5 -0.9479246,3.8511054,-2.9031808,-2.1581774,-5.5227276,-1.4068847 C01 [X(C6H11N1O2S1)] 0.8372014 -0.2099594 -0.1029214 @ 0.000006698 -0.000010752 -0.000051464 0.000002949 0.000008788 0.000027945 0.000007751 -0.000012212 -0.000006575 -0.000102276 0.000001166 0.000012466 0.000020486 -0.000024763 -0.000002505 0.000024513 0.000063058 -0.000038614 0.000037822 0.000009772 0.000028541 -0.000022629 0.000000508 -0.000015565 -0.000070608 0.000018606 0.000064659 0.000027317 -0.000010574 -0.000025975 -0.000000118 0.000011983 0.000006916 0.000005724 0.000011672 0.000003908 0.000003875 0.000002727 -0.000000800 -0.000008368 -0.000007330 0.000001818 -0.000011271 -0.000000182 -0.000009560 0.000029975 -0.000012269 0.000009162 0.000033902 -0.000025410 -0.000006050 0.000008029 -0.000013178 -0.000016508 0.000000456 0.000002043 0.000012358 0.000000674 -0.000011097 0.000000673 0.000005098 -0.000002554 0.000005171 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000125774 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21104.inp" -scrdir="/scratch/" chk=000125774-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 000125774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000149 0.000043 0.044804 0.010651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.0180540782 130 296 130 43 43 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 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.968891 0.000000 5.651057 2.321457 0.000000 4.723412 3.672486 2.752569 0.000000 2.804873 2.887506 3.610816 2.517192 0.000000 4.242487 2.421761 2.479683 1.462025 1.564270 0.000000 1.897469 3.500067 3.791712 3.023600 1.533652 2.566538 0.000000 4.860223 1.396658 1.251238 2.426742 2.556647 1.529027 3.078372 0.000000 1.820858 6.096516 6.272684 5.495290 4.203157 5.371027 2.836854 5.795847 0.000000 2.814300 7.270443 7.546900 6.848798 5.460473 6.697006 4.144642 7.079274 1.356138 0.000000 3.035345 2.558060 3.984917 3.449679 1.104901 2.188306 2.188478 2.792738 4.632307 5.769593 0.000000 2.917323 3.887534 4.503864 2.755331 1.106623 2.170315 2.169536 3.488704 4.383739 5.589271 1.788631 0.000000 4.961630 2.643203 3.112792 2.160608 2.158189 1.116550 3.492826 2.113926 6.281942 7.578364 2.426587 2.470161 0.000000 2.471222 3.061524 3.382147 3.485850 2.195443 2.894374 1.103498 2.819048 3.100028 4.311067 2.521646 3.098818 3.855858 0.000000 2.477608 4.160506 3.834831 2.640211 2.169368 2.763548 1.102902 3.388079 2.866138 4.220386 3.094605 2.527680 3.783229 1.806236 0.000000 5.425700 3.837653 2.283624 1.022492 3.337279 2.111914 3.619251 2.454258 5.989097 7.335645 4.197854 3.733076 2.792020 3.839285 3.147868 0.000000 5.130298 4.482658 3.698239 1.018941 2.984286 2.119671 3.651548 3.323995 5.955416 7.282982 3.924876 2.839370 2.434209 4.302314 3.203119 1.727886 0.000000 2.481972 6.004034 5.774614 5.006507 4.221982 5.123227 2.757973 5.486893 1.097639 2.146477 4.844513 4.467782 6.129420 2.968736 2.416542 5.364271 5.500998 0.000000 5.659100 0.995250 2.401747 4.388854 3.813548 3.289800 4.205241 1.966642 6.625715 7.746400 3.481575 4.848432 3.538901 3.558182 4.825580 4.361115 5.259661 6.489843 0.000000 3.819389 8.053503 8.099524 7.457042 6.331001 7.453064 4.931099 7.771233 2.128853 1.095261 6.721456 6.477951 8.395697 5.025991 4.833760 7.846765 7.897492 2.483210 8.467931 0.000000 3.023815 7.624098 8.190229 7.496564 5.814199 7.184594 4.659236 7.599089 2.153863 1.095281 5.952563 5.887545 7.970818 4.842430 4.926205 8.065528 7.901459 3.132326 8.119233 1.869984 0.000000 C6H11NO2S 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 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,6.3,9.1/rA:21SOO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1474339 0.4422575 0.4329917 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= 18387 LenC2= 3442 LenP2D= 11589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.68D-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 -837.534161151951 -837.497010362231 0.037150789720 -837.732426796702 -0.235416434471 -837.511578916536 0.220847880166 -837.807484952171 -0.295906035635 -837.833382471922 -0.025897519751 -837.834865629934 -0.001483158012 -837.834915919454 -0.000050289520 -837.834925678091 -0.000009758636 -837.834926444706 -0.000000766615 -837.834997120006 -0.000070675300 -837.834997215766 -0.000000095760 -837.834997172270 0.000000043496 -837.834997250541 -0.000000078271 -837.834997257553 -0.000000007012 -837.834997257725 -0.000000000171 -837.834997257757 -0.000000000032 -837.834997257766 -0.000000000010 -837.834997258 18 8.346720446052e+02 -3.165979322501e+03 8.974542265600e+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= 5.67D-15 1.52D-09 XBig12= 1.92D+02 8.66D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 4.17D+01 2.14D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.87D-01 7.56D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 6.78D-05 1.04D-03. 37 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 8.41D-09 2.31D-05. 4 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 8.67D-13 1.02D-07. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 2.21D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.600 -5.101 73.438 5.449 3.525 85.743 204.710 -13.472 116.286 4.856 14.175 167.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507.400S Sun Jul 2 01:43:48 2017 -88.08051 -18.82617 -18.78361 -13.98261 -10.05139 -9.96505 -9.92436 -9.92256 -9.91057 -9.89052 -7.68174 -5.70483 -5.69999 -5.69115 -1.03332 -0.95341 -0.82160 -0.74156 -0.70603 -0.66530 -0.61829 -0.56626 -0.53534 -0.49665 -0.47936 -0.44749 -0.43440 -0.42350 -0.40927 -0.39653 -0.39302 -0.37076 -0.36349 -0.34735 -0.32518 -0.31728 -0.31155 -0.29137 -0.27577 -0.26008 -0.24963 -0.18973 -0.17826 -0.06591 -0.02366 0.00677 0.02411 0.03865 0.06853 0.09093 0.11416 0.12047 0.12938 0.13409 0.14155 0.16223 0.16832 0.17124 0.17972 0.19724 0.20015 0.21294 0.22201 0.25195 0.26615 0.28525 0.29201 0.29974 0.30775 0.30823 0.33264 0.34341 0.36651 0.37953 0.40352 0.40674 0.41901 0.44778 0.45163 0.45876 0.46345 0.49957 0.51403 0.53587 0.55225 0.58591 0.60242 0.60780 0.62395 0.63386 0.66156 0.75311 0.76336 0.77534 0.80200 0.81333 0.83552 0.86802 0.88958 0.89003 0.96542 0.96948 0.99635 1.01935 1.02404 1.05936 1.09769 1.13571 1.16092 1.18566 1.22316 1.29685 1.37142 1.40533 1.60500 1.67223 5.13480 5.14810 5.27070 7.38747 22.36045 22.38522 22.53082 22.59541 22.64625 22.67446 31.47131 41.44378 41.51267 191.62882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C H H H H H H H H H H H 0.173423 -0.410721 -0.237518 -0.653622 -0.324544 -0.154662 -0.678021 0.147168 -0.287874 -0.510548 0.236482 0.224031 0.257345 0.268629 0.285465 0.318306 0.282598 0.233054 0.385383 0.218312 0.227314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.173423 -0.025338 -0.237518 -0.052718 0.135969 0.102683 -0.123927 0.147168 -0.054820 -0.064922 0.00000 -8.34858152e-01 1.51553928e-01 -1.88869541e-01 1.33599645e+02 -5.10056734e+00 7.34375345e+01 5.44940423e+00 3.52453518e+00 8.57434316e+01 -6.6741 -3.3317 -0.0016 -0.0015 0.0018 15.4093 28.5316 42.8851 51.3927 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 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 28.4017 42.7701 51.2280 60.0567 79.8494 129.1485 182.5823 203.4776 250.7436 281.9267 327.1201 378.1334 446.8822 481.8864 518.3684 561.5834 575.2635 617.2962 665.2375 683.8457 746.0370 785.9122 820.1003 887.6248 922.4178 947.2919 980.0274 1025.5834 1049.4049 1072.4885 1094.5006 1164.1695 1196.5758 1220.6810 1258.8620 1266.8012 1286.9812 1291.4873 1357.1393 1381.3663 1392.3219 1456.8794 1465.1022 1601.2860 1604.0837 1663.4867 2894.5768 3006.1892 3018.9165 3069.0767 3097.7208 3102.1024 3128.0189 3209.0206 3501.5941 3520.1174 3646.3108 5.2931 7.7560 2.1565 3.7761 3.9576 2.6318 3.5148 1.1880 3.9583 4.3323 3.0897 3.4101 4.0436 1.8914 2.0387 2.3983 1.5058 1.6233 4.1750 4.2448 3.7733 1.2600 3.7973 1.3824 2.5294 1.0766 1.5461 1.4257 2.8188 2.5621 1.3489 1.1997 1.9043 1.4334 1.2461 1.5009 1.2132 1.3254 1.4000 1.8411 1.2009 1.0910 1.0968 3.8670 1.3806 3.6204 1.0808 1.0612 1.0562 1.1016 1.0589 1.1074 1.0964 1.1151 1.0461 1.0642 1.0995 0.0025 0.0084 0.0033 0.0080 0.0149 0.0259 0.0690 0.0290 0.1466 0.2029 0.1948 0.2873 0.4758 0.2588 0.3228 0.4456 0.2936 0.3644 1.0886 1.1696 1.2374 0.4585 1.5047 0.6417 1.2680 0.5692 0.8749 0.8835 1.8290 1.7363 0.9520 0.9580 1.6065 1.2584 1.1635 1.4191 1.1839 1.3025 1.5193 2.0699 1.3716 1.3643 1.3871 5.8420 2.0930 5.9026 5.3354 5.6506 5.6714 6.1133 5.9870 6.2785 6.3206 6.7655 7.5570 7.7693 8.6129 1.1552 1.1697 1.9043 0.2588 0.2331 1.6479 2.9321 26.5547 1.9410 2.3886 6.2477 4.5069 24.7023 102.0971 141.9990 6.3572 16.0993 186.8230 25.9789 37.1413 8.3110 13.4011 3.6798 63.9712 2.2405 53.9127 0.3869 23.2261 237.9541 44.2404 6.4554 12.2414 4.4854 6.0050 16.9459 11.9488 1.1180 10.1857 5.0531 9.2583 6.0979 7.5733 8.7651 101.0010 170.5769 134.6841 53.7732 13.2809 25.7604 7.4710 3.3463 25.9908 7.7099 14.2065 14.9659 32.7284 19.5693 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.19 -0.03 0.19 -0.08 0.14 0.04 0.02 0.03 -0.13 0.02 -0.12 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