Gaussian 09 GINC-KIMIK2034 CBGUSER 000067025 EM64L-G09RevD.01 30-May-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 216.1695999999999 0 1 AuxInfo=1/0/N:14,13,10,9,15,11,7,6,12,8,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1s6;s6;s7;s8;s2s7;s10s11;s9;s12s14;s9;s11;s10;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24556.inp" -scrdir="/scratch/" chk=000067025.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 000067025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 3 4 5 8 12 22 23 7 8 9 10 12 11 14 16 13 18 13 17 15 19 15 20 21 1.6319 1.4522 1.4513 1.7575 1.3658 0.9724 0.9861 1.4153 1.4044 1.4044 1.4044 1.4044 1.3954 1.3951 1.0827 1.3952 1.0878 1.3918 1.0856 1.3953 1.0861 1.3918 1.0863 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 4 4 5 12 1 7 7 8 6 6 10 1 1 6 6 6 14 7 7 13 8 8 13 2 2 7 10 10 11 9 9 15 12 12 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 8 9 9 10 12 12 6 11 11 14 16 16 13 18 18 13 17 17 7 15 15 11 19 19 15 20 20 14 21 21 107.2734 108.4098 104.8377 121.1281 107.5652 106.511 109.3057 115.4415 119.2633 119.2745 121.4622 119.2826 119.2758 121.4417 122.792 116.5168 120.6911 120.6821 123.8713 115.3766 120.6851 121.1382 118.1767 120.0396 122.4004 117.5598 121.3725 117.9442 120.6833 120.0383 119.9252 120.0365 120.0494 119.9979 119.9491 120.0348 120.8613 119.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 5 8 3 3 4 4 5 5 22 22 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 1 1 6 6 6 6 16 16 7 7 18 18 8 8 17 17 2 2 7 7 9 9 20 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 8 8 8 8 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 23 23 23 6 11 6 11 6 11 7 15 10 12 10 12 1 11 1 11 14 16 14 16 13 18 13 18 2 15 2 15 13 17 13 17 15 20 15 20 11 19 11 19 10 19 10 19 14 21 14 21 12 21 12 21 -52.5076 175.1104 61.6549 69.9796 -109.994 -176.0631 3.9634 -44.8098 135.2167 -179.9908 0.0282 -0.008 -179.9858 179.9811 0.0033 -179.9937 -0.0212 0.0175 179.99 0.0118 176.8267 -179.9994 -3.1845 0.0167 179.9984 179.994 -0.0243 179.998 -0.0216 0.0207 -179.9989 -179.9838 0.188 0.0421 -179.7862 -0.0088 179.3082 -177.082 2.2349 0.0039 179.9372 -179.9784 -0.045 -0.0332 -179.9665 179.8032 -0.13 -179.994 0.1481 0.0249 -179.833 -0.0096 179.8508 -179.3269 0.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5615 LenP2D= 19094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00891 0.01649 0.01927 0.01997 0.02005 0.02057 0.02092 0.02095 0.02109 0.02118 0.02131 0.02165 0.02169 0.02177 0.02183 0.02188 0.02249 0.08511 0.09201 0.10976 0.14893 0.15974 0.16001 0.16002 0.16010 0.16047 0.16180 0.16462 0.16923 0.20554 0.21529 0.22051 0.22340 0.23632 0.24080 0.24638 0.24980 0.26932 0.27090 0.29138 0.35096 0.35233 0.35252 0.35329 0.35381 0.35767 0.39333 0.41802 0.42147 0.43900 0.45344 0.45670 0.45819 0.46199 0.46394 0.46712 0.50059 0.50536 0.51658 0.52944 0.62934 0.87896 RFO step: Lambda=-8.81804134D-07. 1 2 3 0.00186525 0.00000296 0.00000000 0.00000242 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.51760 3.05933 3.06149 3.56332 2.65119 1.86894 1.89285 2.74886 2.70620 2.70774 2.70248 2.71877 2.62719 2.63832 2.06398 2.63898 2.06619 2.69545 2.06905 2.64135 2.06716 2.69523 2.06892 2.07329 1.90504 1.87537 1.67040 2.07535 1.90628 1.98595 1.93899 1.87026 2.00456 2.09098 2.18765 2.10521 2.06303 2.11494 2.11245 1.98826 2.18247 2.08833 2.09423 2.10052 2.11336 2.06150 2.10833 2.06678 2.09714 2.11925 2.01851 2.14916 2.11551 2.09397 2.10530 2.08391 2.12167 2.08716 2.07435 2.08684 2.10478 2.09157 1.23388 -1.03872 -3.08336 1.26780 -1.87583 -3.05048 0.08908 -0.68567 2.45388 3.14032 -0.00162 -0.00139 3.13634 3.14044 -0.00501 3.13856 -0.00075 -0.00328 3.14059 0.00484 -3.12137 -3.13650 0.02049 -0.00089 -3.14105 -3.13851 0.00452 -3.13985 0.00208 -0.00214 3.13980 -3.13444 0.00291 0.00502 -3.14082 -0.00166 -3.14090 3.12449 -0.01475 0.00527 -3.14031 -3.13780 -0.00019 -0.00718 3.13835 3.13872 0.00107 -3.14017 0.00029 0.00106 3.14151 -0.00132 3.14140 3.13793 -0.00253 0.00009 -0.00053 0.00007 -0.00009 0.00005 -0.00001 0.00006 -0.00014 -0.00002 0.00005 -0.00004 0.00006 -0.00005 -0.00013 -0.00004 -0.00008 -0.00001 -0.00003 -0.00001 -0.00013 -0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00016 0.00022 0.00007 -0.00011 -0.00001 -0.00005 -0.00007 -0.00003 0.00002 0.00002 0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00007 -0.00007 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00074 -0.00012 -0.00082 -0.00004 0.00004 0.00005 -0.00004 0.00020 0.00002 0.00010 0.00016 0.00011 -0.00002 0.00005 -0.00004 -0.00001 -0.00006 0.00005 0.00004 0.00001 -0.00008 0.00003 0.00000 0.00047 -0.00175 0.00136 0.00030 -0.00047 0.00028 0.00016 -0.00144 0.00011 0.00009 -0.00020 -0.00002 -0.00009 0.00011 -0.00030 0.00053 -0.00023 -0.00005 -0.00010 0.00015 0.00000 -0.00012 0.00012 0.00015 -0.00027 0.00012 -0.00006 0.00007 -0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00014 0.00009 0.00000 -0.00014 0.00014 -0.00056 0.00000 -0.00039 -0.00131 -0.00137 -0.00034 -0.00040 -0.00011 -0.00017 0.00035 0.00055 -0.00002 -0.00019 0.00032 0.00015 0.00002 0.00009 -0.00034 -0.00028 -0.00010 -0.00022 0.00029 0.00016 0.00015 0.00011 0.00033 0.00029 0.00006 -0.00013 -0.00012 -0.00031 -0.00021 0.00007 -0.00027 0.00000 0.00002 -0.00021 0.00015 -0.00009 -0.00033 0.00003 -0.00029 0.00007 0.00038 0.00003 0.00011 -0.00025 -0.00014 -0.00005 0.00006 0.00016 -0.00001 -0.00010 0.00022 0.00013 0.00017 -0.00040 0.00013 -0.00015 0.00008 -0.00005 0.00011 -0.00028 -0.00002 0.00013 -0.00020 0.00000 -0.00014 -0.00021 -0.00018 -0.00012 -0.00001 -0.00006 -0.00008 -0.00029 -0.00005 0.00006 -0.00005 -0.00009 0.00024 -0.00015 0.00024 0.00006 -0.00024 -0.00009 -0.00041 -0.00001 -0.00017 -0.00005 0.00022 0.00017 0.00000 -0.00017 0.00017 -0.00030 0.00013 0.00004 0.00015 -0.00019 -0.00004 -0.00010 0.00013 -0.00009 0.00015 -0.00007 0.00006 -0.00011 0.00006 -0.00001 0.00006 -0.00005 -0.00006 0.00027 -0.00021 0.00000 0.00021 -0.00021 0.00116 0.00101 0.00106 -0.00165 -0.00185 -0.00134 -0.00155 -0.00157 -0.00178 0.00041 0.00008 0.00010 0.00018 -0.00019 -0.00011 -0.00038 -0.00015 -0.00008 0.00015 0.00011 0.00029 -0.00021 -0.00003 -0.00026 -0.00006 -0.00034 -0.00014 -0.00030 0.00001 -0.00023 0.00009 0.00056 -0.00016 0.00034 -0.00037 -0.00001 0.00016 -0.00018 -0.00001 0.00045 -0.00012 0.00024 -0.00033 -0.00048 0.00008 0.00024 0.00081 0.00043 0.00013 0.00009 -0.00021 -0.00009 0.00021 -0.00026 0.00004 0.00070 -0.00115 0.00000 -0.00097 0.00004 -0.00002 0.00016 -0.00032 0.00018 0.00014 -0.00009 0.00016 -0.00003 -0.00023 -0.00012 -0.00016 -0.00002 -0.00012 -0.00003 -0.00025 -0.00004 -0.00002 -0.00002 -0.00009 0.00072 -0.00190 0.00160 0.00036 -0.00071 0.00020 -0.00024 -0.00145 -0.00006 0.00005 0.00002 0.00015 -0.00009 -0.00007 -0.00013 0.00023 -0.00010 -0.00001 0.00005 -0.00004 -0.00004 -0.00021 0.00025 0.00006 -0.00012 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00010 -0.00009 -0.00001 0.00013 -0.00013 0.00001 0.00007 -0.00008 0.00060 0.00101 0.00067 -0.00295 -0.00322 -0.00169 -0.00195 -0.00168 -0.00195 0.00076 0.00064 0.00008 -0.00002 0.00014 0.00004 -0.00036 -0.00007 -0.00042 -0.00012 0.00001 0.00007 0.00007 0.00013 -0.00011 0.00005 -0.00001 0.00015 -0.00024 -0.00012 -0.00034 -0.00022 0.00035 -0.00009 0.00007 -0.00037 0.00002 -0.00005 -0.00004 -0.00010 0.00012 -0.00009 -0.00005 -0.00026 -0.00010 0.00011 0.00035 0.00056 0.00028 0.00008 0.00015 -0.00005 -0.00010 0.00010 -0.00004 0.00016 3.51831 3.05819 3.06150 3.56235 2.65122 1.86892 1.89301 2.74854 2.70639 2.70788 2.70239 2.71893 2.62716 2.63809 2.06386 2.63882 2.06616 2.69533 2.06903 2.64110 2.06711 2.69521 2.06891 2.07320 1.90575 1.87346 1.67199 2.07571 1.90557 1.98615 1.93875 1.86881 2.00450 2.09102 2.18766 2.10536 2.06294 2.11487 2.11232 1.98850 2.18237 2.08832 2.09428 2.10048 2.11332 2.06129 2.10858 2.06685 2.09702 2.11931 2.01851 2.14912 2.11556 2.09396 2.10540 2.08382 2.12166 2.08729 2.07423 2.08684 2.10485 2.09149 1.23447 -1.03771 -3.08269 1.26484 -1.87905 -3.05216 0.08713 -0.68736 2.45194 3.14108 -0.00099 -0.00131 3.13633 3.14057 -0.00498 3.13821 -0.00082 -0.00369 3.14047 0.00485 -3.12130 -3.13642 0.02061 -0.00100 -3.14100 -3.13852 0.00467 -3.14009 0.00196 -0.00248 3.13958 -3.13409 0.00281 0.00510 -3.14119 -0.00164 -3.14094 3.12445 -0.01485 0.00539 -3.14040 -3.13785 -0.00045 -0.00728 3.13846 3.13907 0.00162 -3.13988 0.00037 0.00121 3.14146 -0.00142 3.14150 3.13790 -0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000533 0.000066 0.009970 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.795761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 3 4 5 8 12 22 23 7 8 9 10 12 11 14 16 13 18 13 17 15 19 15 20 21 1.8614 1.6189 1.6201 1.8856 1.4029 0.989 1.0017 1.4546 1.4321 1.4329 1.4301 1.4387 1.3902 1.3961 1.0922 1.3965 1.0934 1.4264 1.0949 1.3977 1.0939 1.4263 1.0948 1.0971 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 4 4 5 12 1 7 7 8 6 6 10 1 1 6 6 6 14 7 7 13 8 8 13 2 2 7 10 10 11 9 9 15 12 12 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 8 9 9 10 12 12 6 11 11 14 16 16 13 18 18 13 17 17 7 15 15 11 19 19 15 20 20 14 21 21 109.1506 107.4506 95.7067 118.9088 109.2218 113.7867 111.0961 107.1579 114.8529 119.8042 125.3429 120.6196 118.2029 121.1772 121.0344 113.919 125.0465 119.6526 119.9908 120.3507 121.0865 118.1152 120.7983 118.418 120.1572 121.4243 115.6522 123.138 121.2099 119.9754 120.6248 119.3994 121.5629 119.5853 118.8517 119.567 120.5949 119.8381 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 5 8 3 3 4 4 5 5 22 22 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 1 1 6 6 6 6 16 16 7 7 18 18 8 8 17 17 2 2 7 7 9 9 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 8 8 8 8 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 23 23 23 6 11 6 11 6 11 7 15 10 12 10 12 1 11 1 11 14 16 14 16 13 18 13 18 2 15 2 15 13 17 13 17 15 20 15 20 11 19 11 19 10 19 10 19 14 21 14 21 12 21 12 70.696 -59.514 -176.6633 72.6394 -107.4774 -174.7794 5.1039 -39.2862 140.597 179.9269 -0.093 -0.0797 179.6993 179.9337 -0.2873 179.8265 -0.0431 -0.1877 179.9426 0.2771 -178.8412 -179.708 1.1738 -0.051 -179.9688 -179.8233 0.2589 -179.9001 0.1193 -0.1224 179.8971 -179.59 0.1665 0.2878 -179.9557 -0.0949 -179.9601 179.0201 -0.8451 0.3019 -179.9265 -179.7825 -0.0109 -0.4114 179.8143 179.8354 0.061 -179.9184 0.0164 0.0606 179.9954 -0.0758 179.9889 179.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 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5.168872 3.949689 2.535137 5.801875 7.081729 3.359298 5.809994 4.661063 2.380745 0.000000 2.359733 7.806504 1.001655 3.084250 2.964447 4.294330 5.599660 3.676707 4.195659 6.209791 4.537747 6.547588 5.777016 5.393897 6.470294 3.512111 4.536050 7.253399 6.579826 5.720477 7.421932 8.460417 0.000000 1.0108728 0.3821335 0.2992367 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5574 LenP2D= 18733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.41D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.09441162146 -1083.27661574381 -0.182204122352 -1083.45247865797 -0.175862914162 -1082.23014547204 1.222333185930 -1083.52358433068 -1.293438858635 -1083.58960265113 -0.066018320454 -1083.64410680714 -0.054504156015 -1083.64741899993 -0.003312192787 -1083.64791723099 -0.000498231058 -1083.64793316896 -0.000015937967 -1083.64793677574 -0.000003606779 -1083.64788097651 0.000055799227 -1083.64788113059 -0.000000154081 -1083.64788122672 -0.000000096135 -1083.64788137212 -0.000000145392 -1083.64788138000 -0.000000007885 -1083.64788138078 -0.000000000781 -1083.64788138100 -0.000000000215 -1083.64788138101 -0.000000000010 -1083.64788138101 -0.000000000004 -1083.64788138 20 1.081578647309e+03 -4.801759640248e+03 1.509938076302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33943420e+00 -4.89594702e-01 1.17500423e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.079682258 -0.032212618 0.030132269 -0.006503711 -0.032893971 0.000646629 0.002339057 0.048500414 0.075440525 0.127704314 -0.117172479 -0.012684336 -0.002083962 0.130209204 -0.107135469 0.008381413 0.021374630 -0.002191468 -0.007440198 -0.017745765 -0.000788018 -0.024412225 -0.046194520 0.010063653 -0.007358316 0.031067917 0.005673226 0.002101715 -0.022731237 0.000316825 0.017490585 0.005686519 0.000513753 -0.007152933 0.032552543 -0.000208140 -0.022041734 -0.007568010 0.000085226 0.015426817 0.003802402 0.000618897 -0.008959502 -0.003109320 -0.000747853 0.008553698 -0.002335570 -0.002940587 0.008695875 0.002408824 -0.000802911 -0.006275315 0.001556110 0.000039503 0.000373329 -0.005279814 -0.000186462 0.000360528 0.005418365 -0.000149879 -0.008116403 0.001850926 0.000009769 -0.013736848 0.005855353 0.000086945 0.002336073 -0.003039903 0.004207903 0.130209204 0.034961696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.73395005576 -1083.73404381547 -0.000093759713 -1083.73402598560 0.000017829874 -1083.73404511876 -0.000019133166 -1083.73408676606 -0.000041647294 -1083.73408523526 0.000001530795 -1083.73408725369 -0.000002018428 -1083.73408709906 0.000000154635 -1083.73408727772 -0.000000178668 -1083.73408728718 -0.000000009459 -1083.73408728724 -0.000000000055 -1083.73408728748 -0.000000000239 -1083.73408728748 0.000000000000 -1083.73408728747 0.000000000005 -1083.73408729 14 1.079500674274e+03 -4.709246923177e+03 1.465503527708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.321268 -18.818367 -18.803272 -18.784979 -18.784813 -9.994320 -9.974442 -9.956674 -9.946666 -9.944235 -9.934558 -9.934190 -9.930709 -9.930411 -9.919546 -7.911617 -5.931199 -5.930353 -5.928725 -1.003931 -0.997211 -0.918953 -0.899970 -0.827023 -0.777190 -0.739090 -0.705350 -0.687775 -0.646311 -0.602918 -0.586446 -0.560213 -0.520499 -0.494238 -0.479190 -0.474738 -0.458076 -0.439634 -0.427291 -0.417201 -0.406721 -0.392536 -0.382900 -0.373774 -0.364204 -0.354099 -0.349431 -0.336625 -0.317905 -0.306598 -0.286126 -0.278382 -0.268954 -0.263462 -0.256192 -0.250609 -0.246599 -0.208828 -0.122227 -0.100595 -0.069954 -0.060644 -0.022438 -0.002919 0.008580 0.014176 0.026561 0.048679 0.079050 0.102415 0.117490 0.120395 0.132331 0.137140 0.153602 0.160674 0.188087 0.198409 0.210988 0.231302 0.236437 0.242665 0.243554 0.246155 0.276163 0.296671 0.305799 0.310292 0.322793 0.328878 0.335709 0.341041 0.349733 0.358679 0.359996 0.366965 0.379618 0.383724 0.390614 0.400313 0.403998 0.410997 0.426212 0.442935 0.449926 0.471723 0.480995 0.494684 0.513608 0.536066 0.545289 0.554087 0.567982 0.587612 0.595035 0.602280 0.613614 0.628898 0.651601 0.677827 0.689327 0.693339 0.695908 0.733527 0.749045 0.766365 0.775666 0.782537 0.792331 0.813053 0.831801 0.856235 0.859785 0.885121 0.919494 0.929962 0.952182 0.980015 0.988394 1.002007 1.034501 1.056557 1.090101 1.140874 1.163935 1.187635 1.191752 1.247827 1.272980 1.325375 1.405838 1.433031 1.439566 1.603346 1.700815 5.014942 5.056763 5.103279 7.335501 22.225876 22.460252 22.539099 22.559009 22.586021 22.629656 22.672653 22.690638 22.741188 22.766926 41.353279 41.406696 41.453597 41.494166 191.571182 121.098348 29.116820 29.119301 29.118211 29.118512 15.955645 15.952203 15.953737 15.952933 15.954127 15.954506 15.955071 15.955215 15.954887 15.953890 18.408226 17.470855 17.476593 17.477453 2.579888 2.578529 2.775249 2.868556 1.545247 1.585697 1.765772 1.651759 1.943332 2.342333 1.568852 1.602906 1.834031 1.659600 1.595757 1.645364 1.924977 1.503789 1.774557 1.459629 1.908930 1.944549 1.155167 1.392455 1.991078 1.656544 1.827447 1.385506 1.547799 1.865382 1.212509 2.185263 2.078160 1.847107 2.125119 2.239218 1.244503 2.458457 1.532788 3.154400 1.996042 1.492912 2.629556 2.069489 2.795600 2.513457 1.745909 1.880789 1.504391 1.557369 1.289700 1.988648 1.351596 1.177866 1.710911 1.542645 1.715415 1.549702 1.250452 1.060211 1.393150 1.313169 1.814676 1.413673 1.276091 1.309583 1.514136 1.914537 1.731622 1.747046 1.466187 1.972691 1.634351 1.616660 1.703820 1.438903 2.425057 1.678762 2.157553 1.990397 2.180806 1.627547 1.631285 2.055498 2.763934 2.052605 2.012567 1.620584 2.072017 2.742309 2.400478 1.720706 2.621270 2.237840 2.750039 2.380223 2.498899 3.195328 2.536868 2.483755 2.639640 2.809886 2.709557 2.649142 2.634843 2.370217 2.395946 2.536594 2.535079 2.514999 2.537285 2.954638 2.634878 2.997165 2.961440 2.824293 2.877825 2.915388 2.941000 3.057606 2.893300 3.026116 2.693753 2.975957 2.710460 2.877372 3.064662 3.033357 3.673471 3.100031 3.770088 4.400443 3.013575 3.077362 4.797056 5.044624 13.807227 13.877416 13.872758 29.723744 57.410283 57.405557 57.404514 57.404254 57.407780 57.402323 57.402023 57.400732 57.391210 57.377502 105.861103 105.855787 105.852061 105.845779 495.358119 1.079500674274D+03 PT2547.200S 2017-05-30T12:38:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 1.172296 -0.417149 -0.583355 -0.545935 -0.518367 0.478112 0.241131 -0.399433 -0.381792 -0.385580 -0.265874 0.201963 -0.221115 -0.256624 -0.467198 0.288120 0.298014 0.278520 0.248445 0.240972 0.223848 0.369230 0.401771 0.00000 -9.99432 -9.97444 -9.95667 -9.94667 -9.94424 -9.93456 -9.93419 -9.93071 -9.93041 -9.91955 -7.91162 -5.93120 -5.93035 -5.92873 -1.00393 -0.99721 -0.91895 -0.89997 -0.82702 -0.77719 -0.73909 -0.70535 -0.68778 -0.64631 -0.60292 -0.58645 -0.56021 -0.52050 -0.49424 -0.47919 -0.47474 -0.45808 -0.43963 -0.42729 -0.41720 -0.40672 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74108 1.22731 0.97846 1.00446 1.15832 0.57109 1.79800 1.79674 1.79484 0.20875 0.20828 0.21015 0.71465 0.70427 0.65967 0.46326 0.33092 0.46537 1.13229 0.85946 0.94695 0.89745 0.97663 1.16847 1.31368 0.20552 0.41254 0.52614 1.13266 0.85920 0.96493 0.96037 1.12955 1.23220 0.97513 0.42798 0.49135 0.38940 1.13288 0.85885 0.98429 1.01158 1.04127 1.01949 1.19699 0.39876 0.37967 0.48110 1.13288 0.85887 0.98262 1.01621 1.25197 0.94664 1.05762 0.50165 0.35027 0.40515 1.17435 0.81377 0.75526 0.46383 0.88833 0.93586 0.78136 -0.38535 -0.12339 0.19535 1.17430 0.81382 0.75224 0.46063 0.89701 0.92062 0.80467 -0.17618 -0.08638 0.23137 1.17442 0.81372 0.74316 0.65842 0.78978 0.91547 0.86718 -0.07783 0.09372 0.26114 1.17433 0.81403 0.74973 0.56336 0.95499 0.90123 0.77336 0.17686 0.07246 0.22961 1.17440 0.81399 0.75794 0.55572 0.96219 0.91769 0.72598 0.15070 0.08956 0.21965 1.17439 0.81402 0.75695 0.56156 0.96453 0.91216 0.73585 0.13081 0.01732 0.21154 1.17444 0.81386 0.77280 0.34154 0.81195 0.91254 0.80675 -0.03664 0.03210 0.19932 1.17439 0.81414 0.75370 0.53595 0.90384 0.94628 0.76251 -0.06438 0.15435 0.24343 1.17442 0.81411 0.75740 0.52642 0.91117 0.94707 0.74313 -0.04196 0.14083 0.23915 1.17431 0.81415 0.74392 0.54275 0.93022 0.90161 0.80791 0.18345 0.04897 0.27418 0.50894 0.20989 0.50486 0.19830 0.51086 0.20507 0.51358 0.23922 0.51462 0.25105 0.51230 0.26009 0.48103 0.15073 0.47448 0.14509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 0.964376 -0.439149 -0.562768 -0.504885 -0.503876 0.500640 0.207912 -0.239177 -0.409970 -0.367812 -0.279122 0.171349 -0.224213 -0.211738 -0.421473 0.281169 0.296848 0.284076 0.247200 0.234333 0.227606 0.368245 0.380430 0.00000 -2.22131683e+00 1.48366013e-01 4.90228572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6460 0.3771 1.2460 5.7942 -86.9403 -83.9105 -100.6323 -3.2590 7.3010 4.3110 3.5541 6.5839 -10.1380 -3.2590 7.3010 4.3110 -192.1290 -10.5861 -9.5233 -29.7667 48.0544 32.0757 -13.4526 2.0405 5.2237 15.9598 -2735.3226 -1069.8444 -253.8121 14.5621 111.1275 -33.3504 4.0615 -14.5412 -2.5196 -706.2413 -550.2256 -268.0306 56.5819 21.0319 16.1737 0 -1083.7340873 5.106E-9 1.144E-4 2.6423711,4.8949489,-7.53732,-2.4229838,5.4281332,3.2051136 C01 [X(C10H8O4S1)] -2.2213168 0.148366 0.4902286 @ 0.000301677 -0.000535771 -0.000045449 -0.000064130 -0.000040142 0.000002891 -0.000049045 0.000109366 0.000082293 -0.000415379 0.000337850 0.000041037 -0.000015526 0.000095398 0.000014906 -0.000103577 -0.000062790 0.000004843 0.000199557 -0.000045130 -0.000013282 0.000065327 -0.000088667 -0.000045175 -0.000079715 0.000102812 -0.000001755 0.000059468 -0.000031397 0.000012684 0.000000320 0.000019582 -0.000006964 0.000012511 0.000191436 0.000008370 -0.000050979 0.000046503 -0.000010677 0.000153781 -0.000021209 -0.000016544 -0.000073204 -0.000140977 0.000014687 -0.000045662 -0.000013154 -0.000001233 -0.000013140 0.000003888 -0.000019065 0.000000955 0.000029584 -0.000004482 0.000013856 0.000017985 0.000017629 -0.000030699 -0.000012509 0.000002399 0.000045608 0.000001084 -0.000004697 0.000024865 0.000013151 -0.000008256 0.000063131 0.000023106 -0.000024160 216.1695999999999 AuxInfo=1/0/N:14,13,10,9,15,11,7,6,12,8,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1s6;s6;s7;s8;s2s7;s10s11;s9;s12s14;s9;s11;s10;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000067025 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:14,13,10,9,15,11,7,6,12,8,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1s6;s6;s7;s8;s2s7;s10s11;s9;s12s14;s9;s11;s10;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31763.inp" -scrdir="/scratch/" chk=000067025-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000116 0.011870 0.002293 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.284912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.5086083650 174 404 174 58 58 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:14,13,10,9,15,11,7,6,12,8,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1s6;s6;s7;s8;s2s7;s10s11;s9;s12s14;s9;s11;s10;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594320 0.000000 1.861435 6.856341 0.000000 1.618930 7.682098 2.839555 0.000000 1.620074 7.043516 2.810387 2.789511 0.000000 2.896674 3.735944 3.386837 4.188647 3.410066 0.000000 4.208514 2.405355 4.638334 5.284812 4.815734 1.454633 0.000000 1.885628 4.837099 2.778230 2.861220 2.940149 1.432062 2.432652 0.000000 3.263820 4.248485 3.472071 4.815872 3.183480 1.432875 2.498209 2.545177 0.000000 4.667492 2.786699 5.221573 5.354278 5.569220 2.506039 1.430093 2.785762 3.808306 0.000000 2.759371 5.058217 3.660554 2.995987 4.043657 2.504024 2.847574 1.390250 3.831620 2.444412 0.000000 5.379342 1.402947 5.630778 6.605891 5.724181 2.482727 1.438710 3.752243 2.846865 2.499064 4.286258 0.000000 4.110794 4.183106 4.833916 4.408289 5.266251 2.892580 2.461236 2.419662 4.324915 1.396489 1.426371 3.778373 0.000000 4.659249 3.749883 4.707786 6.208646 4.441226 2.445770 2.847036 3.792831 1.396141 4.277124 4.948942 2.440342 5.137301 0.000000 5.567656 2.462902 5.667502 6.997215 5.582633 2.851749 2.471358 4.280047 2.463329 3.779001 5.147596 1.397742 4.932464 1.426255 0.000000 2.830524 5.340578 2.989286 4.445188 2.401454 2.193313 3.489351 2.816091 1.092212 4.694414 4.203023 3.938928 4.980201 2.164060 3.452021 0.000000 2.814206 6.129573 3.800551 2.428478 4.225369 3.481788 3.942288 2.158935 4.703652 3.443757 1.094896 5.380917 2.204953 5.915401 6.212495 4.891734 0.000000 5.760776 2.402573 6.257742 6.404533 6.633080 3.482429 2.171257 3.878998 4.667695 1.093379 3.442819 2.703322 2.170080 4.890100 4.096624 5.630904 4.360598 0.000000 4.940151 4.825736 5.670889 4.940449 6.173234 3.986423 3.455328 3.409451 5.418808 2.168676 2.182435 4.665344 1.093893 6.205006 5.905623 6.058148 2.534275 2.513563 0.000000 5.263656 4.634073 5.184757 6.865053 4.780232 3.439078 3.941758 4.694885 2.158050 5.371850 5.932330 3.423627 6.210294 1.094826 2.177117 2.488620 6.848736 5.964613 7.285100 0.000000 6.630751 2.732804 6.656678 8.083161 6.550024 3.948736 3.468297 5.377139 3.448329 4.668824 6.218313 2.172190 5.908504 2.189761 1.097139 4.345992 7.291566 4.801269 6.830916 2.500453 0.000000 7.357989 0.988998 7.541713 8.532748 7.677963 4.463748 3.255679 5.674261 4.725424 3.772453 6.000947 1.986254 5.168872 3.949689 2.535137 5.801875 7.081729 3.359298 5.809994 4.661064 2.380745 0.000000 2.359732 7.806504 1.001654 3.084251 2.964447 4.294330 5.599659 3.676707 4.195659 6.209791 4.537746 6.547588 5.777016 5.393897 6.470294 3.512110 4.536050 7.253398 6.579825 5.720477 7.421932 8.460417 0.000000 C10H8O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:14,13,10,9,15,11,7,6,12,8,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1s6;s6;s7;s8;s2s7;s10s11;s9;s12s14;s9;s11;s10;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0108727 0.3821334 0.2992366 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= 6105 NPrTT= 31214 LenC2= 5574 LenP2D= 18733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.41D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.13600771399 -1083.29856996066 -0.162562246676 -1082.92714920234 0.371420758318 -1082.93040087089 -0.003251668551 -1083.70394124963 -0.773540378739 -1083.65746439660 0.046476853035 -1083.69664729728 -0.039182900684 -1083.72937109223 -0.032723794944 -1083.73388906505 -0.004517972819 -1083.73401311152 -0.000124046472 -1083.73404240841 -0.000029296892 -1083.73404497087 -0.000002562463 -1083.73408821652 -0.000043245647 -1083.73408812835 0.000000088167 -1083.73408813627 -0.000000007919 -1083.73408852025 -0.000000383977 -1083.73408859328 -0.000000073027 -1083.73408859976 -0.000000006480 -1083.73408860027 -0.000000000514 -1083.73408860041 -0.000000000138 -1083.73408860039 0.000000000014 -1083.73408860 21 1.079500693194e+03 -4.709246938902e+03 1.465503548742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594554. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 5.69D+02 1.22D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.23D+02 2.47D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 9.93D-01 1.59D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 1.09D-03 4.27D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 3.17D-07 4.72D-05. 15 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 4.17D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 5.39D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.270 -10.502 175.422 1.560 0.596 74.454 407.638 -40.869 448.433 16.675 14.450 163.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.200S 2017-05-30T12:43:31.000+02:00 -88.32127 -18.81837 -18.80327 -18.78498 -18.78481 -9.99432 -9.97444 -9.95668 -9.94666 -9.94423 -9.93456 -9.93419 -9.93071 -9.93041 -9.91955 -7.91162 -5.93120 -5.93035 -5.92873 -1.00393 -0.99721 -0.91895 -0.89997 -0.82702 -0.77719 -0.73909 -0.70535 -0.68777 -0.64631 -0.60292 -0.58645 -0.56021 -0.52050 -0.49424 -0.47919 -0.47474 -0.45808 -0.43963 -0.42729 -0.41720 -0.40672 -0.39254 -0.38290 -0.37377 -0.36420 -0.35410 -0.34943 -0.33662 -0.31790 -0.30660 -0.28613 -0.27838 -0.26895 -0.26346 -0.25619 -0.25061 -0.24660 -0.20883 -0.12223 -0.10059 -0.06995 -0.06064 -0.02244 -0.00292 0.00858 0.01418 0.02656 0.04868 0.07905 0.10241 0.11749 0.12040 0.13233 0.13714 0.15360 0.16068 0.18809 0.19841 0.21099 0.23130 0.23645 0.24267 0.24356 0.24615 0.27616 0.29668 0.30580 0.31029 0.32280 0.32888 0.33571 0.34105 0.34974 0.35868 0.35999 0.36697 0.37962 0.38373 0.39061 0.40031 0.40400 0.41100 0.42622 0.44294 0.44993 0.47172 0.48100 0.49468 0.51360 0.53606 0.54528 0.55409 0.56798 0.58762 0.59504 0.60228 0.61362 0.62890 0.65161 0.67783 0.68933 0.69334 0.69591 0.73353 0.74905 0.76637 0.77566 0.78254 0.79234 0.81305 0.83180 0.85624 0.85978 0.88512 0.91950 0.92996 0.95218 0.98001 0.98839 1.00201 1.03450 1.05655 1.09011 1.14088 1.16393 1.18764 1.19175 1.24783 1.27298 1.32537 1.40584 1.43303 1.43957 1.60334 1.70082 5.01494 5.05676 5.10327 7.33550 22.22588 22.46025 22.53910 22.55901 22.58602 22.62966 22.67265 22.69064 22.74119 22.76693 41.35328 41.40670 41.45360 41.49417 191.57118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 0.964344 -0.439158 -0.562763 -0.504870 -0.503871 0.500576 0.207892 -0.239142 -0.409933 -0.367783 -0.279132 0.171419 -0.224220 -0.211722 -0.421510 0.281154 0.296852 0.284060 0.247198 0.234327 0.227610 0.368244 0.380430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C C C C C 0.964344 -0.070914 -0.182333 -0.504870 -0.503871 0.500576 0.207892 -0.239142 -0.128779 -0.083722 0.017720 0.171419 0.022978 0.022605 -0.193900 0.00000 2.20664887e+00 -2.10270057e-01 5.32053437e-01 1.99269718e+02 -1.05018082e+01 1.75421525e+02 1.55993827e+00 5.96037598e-01 7.44535138e+01 -7.8530 -5.7135 0.0010 0.0013 0.0018 5.5929 40.6486 63.0822 130.0576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6276 63.0815 130.0564 145.0763 167.8480 179.6958 215.7022 228.1309 238.3562 269.4290 293.1987 323.1518 338.5684 371.3323 416.6554 466.5683 472.2070 481.0822 508.8427 513.9453 545.8283 579.4314 585.8256 648.3324 738.4175 748.1815 777.9718 800.3441 830.2219 836.0208 856.2093 876.4036 949.5894 955.8614 974.3754 1002.4010 1015.5431 1048.9361 1063.6930 1090.0792 1140.9690 1177.3434 1196.8146 1208.7752 1261.7679 1264.3573 1376.7828 1395.0753 1415.6220 1441.8846 1453.7620 1513.7768 1576.0008 1594.4151 1636.2900 3124.5877 3149.7411 3155.1830 3163.2151 3181.7574 3182.5758 3477.6902 3590.0504 8.3933 6.6966 6.9773 7.3515 1.7791 3.4524 5.3978 6.3409 3.3223 4.5344 4.6045 7.6996 8.2934 1.1426 10.7631 3.3270 5.8949 5.5959 5.5578 6.4803 11.6705 3.1507 7.2152 4.8615 1.4922 7.4811 5.6289 1.3892 5.8720 3.2179 5.2051 1.4984 1.4044 9.9649 1.3638 1.3587 3.9259 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