Gaussian 09 GINC-KIMIK2026 CBGUSER 000291933 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.2245999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,17,14,15,13,12,11,10,18,19,9,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.2,17.1,18.1,19.1,20.1/rA:41SOOO1O1O1O1N2NCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;;s1;s8;s8s10;s11;s11;s12s14;s12s15;s2s6s10;s3s7s10;s2;s3;s20;s21;s10;s13;s14;s15;s16;s17;s20;s20;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3879.inp" -scrdir="/scratch/" chk=000291933.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291933 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 17 20 20 20 21 21 21 22 22 22 23 23 23 4 5 9 11 18 20 19 21 18 19 12 13 34 35 13 18 19 24 14 15 16 17 25 16 26 17 27 28 29 22 30 31 23 32 33 36 37 38 39 40 41 1.4492 1.4496 1.7208 1.7218 1.3656 1.47 1.3637 1.4695 1.2049 1.2053 1.424 1.2846 1.0173 1.0174 1.5189 1.5221 1.5233 1.1363 1.3998 1.4004 1.4087 1.4091 1.104 1.3939 1.0971 1.3934 1.0971 1.0894 1.0889 1.5118 1.1062 1.1044 1.5121 1.1042 1.1062 1.0974 1.101 1.0981 1.0981 1.1008 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 9 18 19 12 1 1 34 13 13 13 18 18 19 1 1 14 8 8 16 8 8 10 11 11 16 11 11 17 12 12 14 12 12 15 2 2 6 3 3 7 2 2 2 22 22 30 3 3 3 23 23 32 20 20 20 36 36 37 21 21 21 39 39 40 1 1 1 1 1 1 2 3 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 9 11 9 11 11 20 21 13 34 35 35 18 19 24 19 24 24 14 15 15 16 17 17 10 25 25 16 26 26 17 27 27 14 28 28 15 29 29 6 10 10 7 10 10 22 30 31 30 31 31 23 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 121.1436 105.5621 109.5106 105.5789 109.413 104.1889 117.9849 118.0817 124.9277 118.1653 118.1556 109.0659 109.2365 109.0224 110.5115 111.5318 107.9829 108.5531 119.9919 119.8719 120.1357 120.0972 118.8883 120.7578 117.3718 128.4723 114.1537 120.3847 120.0658 119.5438 120.4202 120.0012 119.5751 119.1636 120.3476 120.4859 119.1337 120.2426 120.6191 124.013 108.4899 127.4882 124.2613 107.8715 127.8623 109.8974 100.1823 108.3004 113.5368 113.0051 111.0552 109.9317 108.3377 100.2364 112.977 113.4934 111.0166 111.3964 111.4343 111.7657 107.2416 107.5687 107.1906 111.7075 111.4423 111.3999 107.2577 107.5493 107.2442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 5 5 11 11 4 4 5 5 9 9 20 20 18 18 18 21 21 19 19 19 13 13 12 12 18 18 19 19 24 24 13 13 19 19 24 24 13 13 18 18 24 24 1 1 15 15 1 1 14 14 8 8 17 17 8 8 16 16 11 11 26 26 11 11 27 27 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 18 18 20 20 20 19 19 21 21 21 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 34 35 34 35 34 35 14 15 14 15 14 15 6 10 22 30 31 7 10 23 32 33 16 17 10 25 8 25 8 25 8 25 2 6 2 6 2 6 3 7 3 7 3 7 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 12 29 12 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 132.3054 -2.6708 2.8863 -132.0899 -112.3531 112.6707 23.0398 -156.6981 158.0016 -21.7363 -89.4902 90.7719 -0.2056 -179.1921 76.0056 -164.226 -47.8754 0.0012 179.2475 -75.8482 48.0445 164.3906 -80.9126 104.8635 178.8859 -0.5435 -121.2851 58.2253 116.6094 -63.8802 -2.6212 176.8891 175.9704 -2.9708 -63.4464 117.6124 55.7424 -123.1988 -119.1068 60.1042 120.1846 -60.6043 1.3351 -179.4538 -179.947 -0.8227 -0.2098 178.9145 -179.949 0.7398 0.3135 -178.9976 -173.3618 6.0198 0.7526 -179.8658 173.5334 -5.6963 -0.6511 -179.8808 -0.3182 -179.6989 -179.447 1.1723 0.1145 179.3412 179.4286 -1.3447 171.0883 -69.1879 50.7219 59.821 179.5448 -60.5454 -67.8166 51.9072 171.8171 -50.4619 69.4992 -170.7659 -171.6103 -51.6492 68.0858 60.8683 -179.1706 -59.4356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12248 LenP2D= 37253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.44D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00465 0.00497 0.00579 0.00609 0.00728 0.00761 0.01020 0.01040 0.01385 0.01818 0.01847 0.01909 0.02022 0.02039 0.02088 0.02112 0.02117 0.02134 0.02141 0.02179 0.02342 0.02533 0.04100 0.04148 0.04345 0.05111 0.05165 0.05398 0.05544 0.05585 0.05675 0.05839 0.05881 0.05888 0.06174 0.06356 0.10652 0.10711 0.11607 0.11876 0.12751 0.12986 0.13745 0.13753 0.15696 0.15846 0.15973 0.15995 0.15998 0.16000 0.16000 0.16001 0.16006 0.16039 0.16057 0.16458 0.18091 0.18253 0.18791 0.19367 0.20277 0.21964 0.22044 0.22248 0.22390 0.23156 0.23934 0.24672 0.24992 0.25003 0.25048 0.25093 0.25161 0.25533 0.26364 0.26899 0.28819 0.30135 0.30241 0.30564 0.30920 0.31173 0.31263 0.33008 0.33024 0.33200 0.33230 0.33344 0.33578 0.33613 0.33880 0.33891 0.33979 0.33991 0.34006 0.34013 0.34891 0.34937 0.35779 0.38029 0.40973 0.41867 0.42729 0.44143 0.44766 0.44874 0.45085 0.46114 0.46835 0.51726 0.52014 0.56662 0.71415 0.96206 1.00383 1.02313 RFO step: Lambda=-2.70009138D-07. 1 2 3 0.00219697 0.00000211 0.00000000 0.00000194 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.07861 3.07885 3.48475 3.54720 2.61439 2.83924 2.61652 2.83898 2.36358 2.36531 2.68795 2.45309 1.95347 1.95348 2.86962 2.91075 2.90236 2.08396 2.65281 2.65646 2.69244 2.68637 2.09177 2.66298 2.06853 2.65998 2.06802 2.06994 2.06699 2.89106 2.08073 2.08587 2.89162 2.08606 2.08087 2.08949 2.08382 2.08514 2.08516 2.08394 2.08947 2.15621 1.85342 1.88129 1.85364 1.88035 1.80976 2.03827 2.03317 2.11657 1.88173 1.88147 1.97557 1.89684 1.92438 1.91184 1.92671 1.89995 1.90390 2.06214 2.06161 2.15938 2.12655 2.05933 2.09596 2.09721 2.16561 2.02036 2.05860 2.10240 2.12194 2.05707 2.10275 2.12326 2.09589 2.08883 2.09802 2.09916 2.07357 2.11044 2.17903 1.92557 2.17850 2.18083 1.92904 2.17311 1.93060 1.80095 1.88930 1.96097 1.94951 1.92587 1.92949 1.88982 1.80154 1.94855 1.96095 1.92700 1.91001 1.93726 1.93722 1.88645 1.88784 1.90369 1.93687 1.93652 1.91167 1.90305 1.88798 1.88641 2.23175 0.09334 -0.09169 -2.23011 -2.07108 2.07369 0.38272 -2.74824 2.74568 -0.38528 -1.57746 1.57477 0.00885 -3.11911 1.48706 -2.69535 -0.65415 0.00531 3.12565 -1.50760 0.63206 2.67505 -0.77248 2.42479 3.03889 -0.10461 -2.04375 1.09960 2.12544 -1.01439 0.03007 -3.10976 -3.02291 0.13231 -0.91034 2.24487 1.17900 -1.94897 -2.10936 1.01110 2.07775 -1.08498 -0.00920 3.11125 -3.12217 -0.00408 0.00815 3.12624 3.13723 0.01112 0.00691 -3.11920 -3.09649 0.01321 -0.01171 3.09799 3.11415 -0.03411 0.02721 -3.12105 -0.00560 -3.11513 -3.12341 0.05024 -0.02446 3.12394 3.10145 -0.03333 3.05805 -1.14450 0.97572 1.05573 3.13637 -1.02660 -1.11942 0.96122 3.08144 -0.97285 1.14581 -3.05620 -3.07783 -0.95917 1.12201 1.02948 -3.13504 -1.05387 0.00016 0.00016 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00007 -0.00008 -0.00007 -0.00009 0.00005 0.00005 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00008 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00010 0.00011 -0.00013 0.00020 -0.00002 0.00008 -0.00005 0.00007 -0.00001 -0.00001 0.00004 -0.00004 0.00003 0.00003 0.00005 -0.00006 0.00007 -0.00014 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00007 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00000 0.00010 0.00002 -0.00010 0.00001 -0.00007 0.00005 -0.00001 0.00001 0.00021 0.00014 0.00016 0.00025 0.00004 0.00000 -0.00002 -0.00001 0.00007 -0.00007 -0.00001 -0.00006 0.00007 -0.00021 0.00018 0.00003 0.00007 -0.00010 0.00003 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00006 -0.00003 0.00009 -0.00005 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0.00005 -0.00006 -0.00008 0.00007 -0.00010 0.00064 0.00062 0.00059 -0.00030 0.00011 0.00008 0.00017 0.00007 0.00172 0.00198 0.00035 -0.00109 0.00028 0.00161 0.00018 0.00150 0.00004 0.00136 0.00019 0.00002 0.00020 0.00003 0.00047 0.00030 0.00035 0.00076 0.00052 0.00093 0.00035 0.00076 -0.00003 0.00006 -0.00001 0.00008 -0.00003 -0.00014 -0.00005 -0.00016 0.00008 0.00009 -0.00019 -0.00018 -0.00015 -0.00005 0.00012 0.00023 0.00013 0.00013 0.00003 0.00003 -0.00001 -0.00012 0.00011 0.00000 -0.00021 -0.00017 -0.00022 -0.00004 0.00001 -0.00005 -0.00026 -0.00022 -0.00027 0.00015 0.00032 0.00036 0.00019 0.00036 0.00040 0.00009 0.00027 0.00031 0.00047 0.00048 0.00030 0.00039 -0.00006 0.00005 -0.00015 0.00009 -0.00008 -0.00007 -0.00013 -0.00015 0.00017 0.00017 0.00011 -0.00010 0.00006 -0.00004 -0.00001 -0.00005 0.00009 -0.00008 0.00007 0.00001 -0.00002 0.00009 0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00011 0.00001 0.00001 0.00000 0.00002 0.00003 0.00005 0.00002 -0.00003 0.00025 0.00002 -0.00016 -0.00012 -0.00010 0.00010 0.00003 0.00000 -0.00003 -0.00045 -0.00038 -0.00072 -0.00023 0.00004 -0.00012 0.00019 0.00004 0.00007 -0.00005 -0.00010 0.00016 -0.00052 0.00039 0.00011 0.00019 -0.00014 -0.00005 -0.00014 0.00007 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00016 0.00017 -0.00012 0.00022 -0.00010 0.00008 -0.00016 0.00008 0.00007 0.00000 -0.00006 -0.00007 0.00001 -0.00006 0.00005 0.00007 -0.00001 0.00011 -0.00013 0.00003 0.00002 0.00001 -0.00005 0.00008 0.00006 -0.00002 -0.00001 -0.00004 -0.00007 0.00000 0.00020 -0.00015 0.00001 -0.00009 0.00003 -0.00073 0.00063 -0.00097 0.00038 -0.00086 0.00050 -0.00005 -0.00003 0.00008 0.00009 -0.00005 -0.00003 -0.00013 0.00010 0.00064 0.00067 0.00064 -0.00035 -0.00012 0.00118 0.00120 0.00110 0.00086 0.00120 0.00100 -0.00090 0.00027 0.00201 0.00015 0.00189 0.00011 0.00185 -0.00009 0.00015 -0.00006 0.00017 0.00016 0.00040 0.00135 0.00159 0.00149 0.00172 0.00128 0.00151 -0.00007 0.00003 -0.00010 0.00000 -0.00001 0.00003 0.00001 0.00005 0.00025 0.00038 -0.00009 0.00004 -0.00035 -0.00033 0.00000 0.00003 0.00013 0.00001 0.00003 -0.00009 0.00003 0.00000 0.00000 -0.00003 -0.00028 -0.00021 -0.00027 -0.00028 -0.00020 -0.00026 -0.00035 -0.00028 -0.00034 0.00033 0.00048 0.00053 0.00041 0.00055 0.00061 0.00045 0.00059 0.00065 3.07908 3.07933 3.48505 3.54759 2.61433 2.83929 2.61637 2.83907 2.36350 2.36523 2.68782 2.45293 1.95364 1.95365 2.86973 2.91065 2.90242 2.08391 2.65281 2.65641 2.69254 2.68629 2.09184 2.66300 2.06851 2.66007 2.06802 2.06995 2.06699 2.89099 2.08072 2.08587 2.89151 2.08608 2.08088 2.08949 2.08384 2.08516 2.08520 2.08396 2.08944 2.15646 1.85344 1.88113 1.85352 1.88025 1.80986 2.03830 2.03317 2.11654 1.88128 1.88109 1.97485 1.89661 1.92443 1.91173 1.92690 1.89999 1.90398 2.06209 2.06151 2.15953 2.12603 2.05972 2.09608 2.09740 2.16546 2.02031 2.05846 2.10247 2.12201 2.05706 2.10276 2.12326 2.09589 2.08867 2.09819 2.09904 2.07379 2.11034 2.17911 1.92541 2.17858 2.18090 1.92903 2.17304 1.93053 1.80096 1.88925 1.96103 1.94957 1.92586 1.92960 1.88969 1.80157 1.94857 1.96095 1.92695 1.91008 1.93732 1.93720 1.88645 1.88780 1.90362 1.93687 1.93672 1.91151 1.90306 1.88790 1.88644 2.23103 0.09397 -0.09267 -2.22972 -2.07194 2.07419 0.38267 -2.74827 2.74575 -0.38519 -1.57751 1.57473 0.00872 -3.11901 1.48770 -2.69467 -0.65351 0.00496 3.12554 -1.50641 0.63325 2.67615 -0.77162 2.42599 3.03989 -0.10551 -2.04348 1.10161 2.12560 -1.01249 0.03019 -3.10791 -3.02299 0.13246 -0.91040 2.24505 1.17916 -1.94857 -2.10800 1.01269 2.07924 -1.08325 -0.00792 3.11277 -3.12224 -0.00405 0.00805 3.12624 3.13722 0.01115 0.00692 -3.11915 -3.09624 0.01359 -0.01180 3.09802 3.11380 -0.03444 0.02722 -3.12102 -0.00547 -3.11512 -3.12338 0.05015 -0.02443 3.12395 3.10145 -0.03336 3.05777 -1.14471 0.97545 1.05545 3.13617 -1.02686 -1.11977 0.96094 3.08110 -0.97252 1.14628 -3.05566 -3.07742 -0.95861 1.12262 1.02993 -3.13445 -1.05321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000026 0.007736 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.185949e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 17 20 20 20 21 21 21 22 22 22 23 23 23 4 5 9 11 18 20 19 21 18 19 12 13 34 35 13 18 19 24 14 15 16 17 25 16 26 17 27 28 29 22 30 31 23 32 33 36 37 38 39 40 41 1.6291 1.6293 1.8441 1.8771 1.3835 1.5025 1.3846 1.5023 1.2508 1.2517 1.4224 1.2981 1.0337 1.0337 1.5185 1.5403 1.5359 1.1028 1.4038 1.4057 1.4248 1.4216 1.1069 1.4092 1.0946 1.4076 1.0944 1.0954 1.0938 1.5299 1.1011 1.1038 1.5302 1.1039 1.1012 1.1057 1.1027 1.1034 1.1034 1.1028 1.1057 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 9 18 19 12 1 1 34 13 13 13 18 18 19 1 1 14 8 8 16 8 8 10 11 11 16 11 11 17 12 12 14 12 12 15 2 2 6 3 3 7 2 2 2 22 22 30 3 3 3 23 23 32 20 20 20 36 36 37 21 21 21 39 39 40 1 1 1 1 1 1 2 3 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 9 11 9 11 11 20 21 13 34 35 35 18 19 24 19 24 24 14 15 15 16 17 17 10 25 25 16 26 26 17 27 27 14 28 28 15 29 29 6 10 10 7 10 10 22 30 31 30 31 31 23 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 123.5418 106.193 107.7899 106.2056 107.7359 103.6916 116.7844 116.4922 121.2704 107.8152 107.8003 113.1919 108.681 110.259 109.5406 110.3923 108.8593 109.0857 118.1521 118.1217 123.7231 121.8422 117.9909 120.0899 120.1614 124.0801 115.7584 117.9489 120.4586 121.5783 117.8613 120.4789 121.6537 120.0859 119.6812 120.2076 120.2728 118.8067 120.9194 124.8494 110.3268 124.8187 124.9524 110.5256 124.5099 110.615 103.1869 108.249 112.3556 111.6987 110.3442 110.5518 108.2788 103.2205 111.6434 112.3539 110.4088 109.4353 110.9968 110.9945 108.0858 108.1655 109.0735 110.9744 110.9546 109.5305 109.0368 108.1734 108.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 5 5 11 11 4 4 5 5 9 9 20 20 18 18 18 21 21 19 19 19 13 13 12 12 18 18 19 19 24 24 13 13 19 19 24 24 13 13 18 18 24 24 1 1 15 15 1 1 14 14 8 8 17 17 8 8 16 16 11 11 26 26 11 11 27 27 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 18 18 20 20 20 19 19 21 21 21 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 34 35 34 35 34 35 14 15 14 15 14 15 6 10 22 30 31 7 10 23 32 33 16 17 10 25 8 25 8 25 8 25 2 6 2 6 2 6 3 7 3 7 3 7 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 12 29 12 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 127.8701 5.3482 -5.2537 -127.7756 -118.6642 118.8139 21.9281 -157.4626 157.3157 -22.075 -90.3817 90.2276 0.5071 -178.712 85.2021 -154.4319 -37.4799 0.3043 179.0868 -86.3788 36.2142 153.269 -44.2596 138.9301 174.1158 -5.9939 -117.0982 63.0027 121.7789 -58.1202 1.723 -178.1761 -173.1998 7.5807 -52.1588 128.6218 67.5516 -111.6678 -120.8571 57.9319 119.0463 -62.1647 -0.5273 178.2617 -178.8871 -0.2336 0.4668 179.1203 179.7499 0.6372 0.3958 -178.7169 -177.4158 0.757 -0.6712 177.5016 178.4276 -1.9545 1.5593 -178.8228 -0.3207 -178.4838 -178.9583 2.8786 -1.4016 178.9887 177.7002 -1.9096 175.2132 -65.5752 55.9044 60.4891 179.7007 -58.8197 -64.1379 55.0737 176.5533 -55.7404 65.65 -175.1073 -176.3467 -54.9563 64.2865 58.9848 -179.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2245999999998 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11.735892 5.841898 2.471462 5.941328 12.464920 4.051635 9.622460 7.106134 5.025908 9.136669 9.052995 7.876900 7.789887 4.738947 2.573025 5.537789 1.103897 6.723461 2.192273 4.376491 5.180674 9.843750 9.704767 7.662084 7.480071 5.288391 5.952357 0.000000 11.797802 4.859610 2.055768 12.448262 12.045772 6.528579 3.774498 6.137989 12.727407 4.428120 10.001374 7.398600 5.519160 9.675557 9.227923 8.400114 7.890219 5.306392 3.268492 6.091724 1.101151 6.967491 2.199011 4.291938 5.996016 10.504350 9.770583 8.317399 7.363165 5.861489 6.755407 1.810771 0.000000 2.373932 11.716067 11.396530 3.484675 2.681060 9.914502 11.140637 7.371832 1.033731 9.768574 3.577797 6.044013 8.389883 4.551176 4.053149 5.715206 5.320374 10.389143 10.771001 12.594475 12.512361 12.618621 12.122838 9.797443 8.455679 4.677249 3.792520 6.573285 5.976151 13.587310 12.373761 13.038239 13.207271 0.000000 2.373738 11.379681 11.506703 2.680505 3.484258 9.366601 10.980899 7.385684 1.033739 9.636058 3.578808 6.046379 8.239190 4.055969 4.551669 5.331488 5.707891 10.025869 10.707811 12.097161 12.677849 12.118943 12.424051 9.796063 8.163046 3.792956 4.679154 5.975975 6.574220 13.123449 11.748084 13.081039 13.430708 1.725942 0.000000 12.398902 3.446232 6.754148 12.538436 13.534287 4.170839 6.727855 7.301927 12.622680 5.569922 10.708903 8.365254 6.593196 9.640674 10.740729 8.382362 9.618596 4.199105 6.271734 2.165381 7.775160 1.105710 9.134254 5.633975 6.910975 9.903131 11.723091 7.547132 9.801305 2.538653 2.554072 7.560081 7.867527 13.440513 12.847969 0.000000 10.724810 2.803968 5.952185 10.953324 11.850164 2.886271 5.996333 5.719649 10.894329 4.341909 9.032714 6.724819 5.175437 8.013545 9.048504 6.764310 7.953518 3.047539 5.381644 2.182997 7.203802 1.102710 8.405787 4.336443 5.603935 8.332981 10.022264 5.993425 8.166986 3.112376 2.519138 7.169449 7.407247 11.690852 11.153920 1.787622 0.000000 11.962450 2.727221 5.545128 12.322983 12.944717 4.026741 6.078926 6.430997 12.190579 4.645729 10.183070 7.646098 5.852573 9.287310 9.991244 7.955799 8.760007 3.616888 5.351596 2.183495 6.623232 1.103407 7.984544 4.420375 6.413415 9.738032 10.893343 7.297714 8.765613 2.550751 3.109111 6.612564 6.577714 12.919855 12.550340 1.789087 1.796855 0.000000 10.225117 6.146400 2.724618 11.006350 10.198947 7.069715 4.039329 5.373388 11.295546 4.655369 8.568145 6.320892 5.083447 8.541441 7.630638 7.475365 6.430554 6.013537 3.626660 7.589560 2.183513 8.453645 1.103419 4.563218 5.511420 9.465673 7.982410 7.699419 5.777405 7.649227 8.061182 3.108697 2.551755 11.653233 12.087573 9.471394 8.605338 8.186074 0.000000 9.811593 5.802832 2.803013 10.351598 9.899128 6.483450 2.901515 5.211944 11.066544 4.345967 8.192697 6.044702 4.605467 7.994960 7.487557 6.950193 6.376090 5.557111 3.057310 7.170588 2.182775 8.272906 1.102772 4.684691 4.675597 8.794698 7.969346 7.050773 5.991748 7.228032 7.423806 2.517293 3.112327 11.528222 11.765367 9.233895 8.428409 8.228981 1.796506 0.000000 11.468098 6.626896 3.446344 12.083839 11.462969 7.769904 4.177316 6.691671 12.674427 5.572720 9.846741 7.636444 6.128426 9.705200 9.035041 8.630323 7.884920 6.701097 4.203979 7.930706 2.166856 8.999617 1.105699 5.704399 6.324381 10.536947 9.430561 8.723584 7.349844 7.778099 8.346978 2.555982 2.539705 13.082520 13.414912 9.920369 9.318844 8.788983 1.789177 1.787633 0.000000 0.3877863 0.0805196 0.0703963 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12092 LenP2D= 36680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.29D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1500.73908649173 -1500.61237081054 0.126715681192 -1501.22783779277 -0.615466982230 -1501.29708197479 -0.069244182022 -1501.47446548869 -0.177383513900 -1501.49028979368 -0.015824304992 -1501.49328061756 -0.002990823872 -1501.49355526482 -0.000274647262 -1501.49360458066 -0.000049315838 -1501.49360904936 -0.000004468703 -1501.49351896742 0.000090081941 -1501.49351905258 -0.000000085163 -1501.49351929588 -0.000000243298 -1501.49351944426 -0.000000148383 -1501.49351946962 -0.000000025358 -1501.49351947223 -0.000000002604 -1501.49351947225 -0.000000000020 -1501.49351947228 -0.000000000039 -1501.49351947 18 1.497624493666e+03 -7.571057431345e+03 2.549351675014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48591399e+00 6.17193217e-01 1.60217134e+00 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 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049721449 0.001442434 0.101913116 -0.005739952 0.016550317 0.008094318 0.000198094 -0.001991719 0.019196569 0.029844859 -0.161605776 -0.080298364 0.076867925 0.153986489 -0.060669525 0.026319779 -0.054958182 -0.036763459 -0.003710592 0.007615386 -0.070766009 0.015170650 0.000141345 0.000363248 0.015840520 -0.005096857 0.044211147 0.007248634 -0.003281643 0.017016564 -0.058078923 0.008156809 0.002884695 -0.018280998 0.002915439 0.002085227 -0.014025502 -0.000079811 0.002841110 0.006241307 -0.015118109 -0.001247225 0.009876544 0.013381860 -0.000177463 -0.002009435 -0.002083921 -0.000404263 -0.000619030 0.001529169 0.001139388 -0.015197169 0.045966947 0.026214664 0.001692039 -0.014635456 0.056300251 -0.009738405 0.005964211 -0.002068578 -0.008050644 0.002452860 0.007769876 0.003331492 -0.011038261 0.004495299 0.007610459 0.006591819 -0.007287682 0.003140091 -0.001066284 -0.020731347 0.007123956 -0.000369764 -0.000347206 0.000899462 0.001384057 -0.000601832 0.000422808 -0.001548671 -0.000818841 -0.002557245 -0.001719785 0.000249260 -0.001859083 0.002445223 0.000587802 -0.001747729 -0.007605495 -0.002611853 -0.001982887 -0.002083721 0.000394461 -0.000498579 0.002737359 -0.000475845 -0.001448141 0.005395756 -0.005835502 -0.001994765 0.013436208 -0.003219155 -0.005723371 -0.011756303 -0.004783838 -0.004816247 -0.002315333 -0.001317704 0.000917264 -0.000201778 -0.002037991 -0.001784413 0.003452754 0.003336736 0.001099023 -0.000215568 0.004986432 -0.001123886 -0.001248930 -0.001708016 -0.003136464 0.004474929 0.000091535 0.161605776 0.029363043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1501.57601091036 -1501.57609429935 -0.000083388989 -1501.57606968860 0.000024610754 -1501.57609752682 -0.000027838224 -1501.57625431989 -0.000156793073 -1501.57625334023 0.000000979661 -1501.57625453989 -0.000001199663 -1501.57625460770 -0.000000067801 -1501.57625476041 -0.000000152716 -1501.57625476638 -0.000000005970 -1501.57625476674 -0.000000000361 -1501.57625476686 -0.000000000121 -1501.57625476684 0.000000000023 -1501.57625477 13 1.495497880848e+03 -7.474869838540e+03 2.502994840046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310386 -18.825569 -18.823138 -18.783302 -18.777989 -18.768220 -18.768208 -14.031999 -14.031813 -10.054476 -10.050651 -9.977541 -9.971595 -9.968892 -9.968219 -9.963561 -9.956532 -9.940673 -9.940132 -9.934037 -9.932441 -9.905949 -9.904102 -7.901158 -5.920804 -5.919748 -5.918182 -1.031082 -1.023474 -0.981926 -0.953004 -0.948726 -0.888595 -0.885874 -0.819586 -0.807900 -0.760857 -0.719970 -0.714892 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22736 0.97784 1.00508 1.14720 0.58286 1.79833 1.79648 1.79580 0.20911 0.20841 0.20927 0.71532 0.70117 0.68441 0.51062 0.32862 0.41333 1.13241 0.85926 0.95248 0.89818 1.01260 1.15729 1.24406 0.17269 0.36254 0.46272 1.13243 0.85923 0.95543 0.89512 1.18454 1.03575 1.18821 0.39492 0.22312 0.38051 1.13287 0.85890 0.97975 1.01435 1.24316 1.06596 0.95207 0.50948 0.43381 0.35071 1.13287 0.85890 0.97967 1.01426 1.15328 0.90641 1.20155 0.46337 0.32954 0.50224 1.13254 0.85913 0.97815 0.85302 1.24672 1.11027 1.01685 0.40313 0.25772 0.36370 1.13254 0.85913 0.97779 0.85024 1.07806 1.24745 1.04935 0.39611 0.43350 0.20382 1.15971 0.83035 0.88324 0.74723 0.94469 0.85948 1.12907 -0.04499 0.27640 0.25483 1.15966 0.83076 0.85752 0.86516 1.11822 0.92219 0.93543 0.49070 0.21751 0.31987 1.17421 0.81393 0.72548 0.68252 0.87717 0.85544 0.94748 0.05903 0.07110 0.15837 1.17444 0.81391 0.75095 0.58706 0.78006 0.91415 0.88030 -0.07256 0.05840 0.16741 1.17442 0.81405 0.77048 0.37449 0.85248 0.89453 0.82349 -0.07799 -0.00746 0.11790 1.17449 0.81404 0.77471 0.51108 0.88789 0.71632 0.93896 0.01608 0.18527 0.22470 1.17438 0.81403 0.75470 0.55180 0.91033 0.89131 0.81242 -0.04688 0.16970 0.19393 1.17439 0.81406 0.75573 0.53697 0.94059 0.87456 0.79951 0.05734 0.09807 0.16088 1.17437 0.81406 0.75307 0.54910 0.92816 0.88716 0.80062 0.07934 0.13338 0.20160 1.17439 0.81405 0.75417 0.55793 0.90651 0.88919 0.81628 0.02159 0.20552 0.21105 1.17464 0.81396 0.80435 0.24959 0.80633 0.89281 0.73353 0.04417 0.06856 0.16634 1.17463 0.81394 0.80323 0.25499 0.75471 0.82605 0.85499 0.13717 0.07114 0.05316 1.17446 0.81418 0.75251 0.60946 0.86431 0.76874 0.93687 0.14261 0.08624 0.11269 1.17445 0.81419 0.75221 0.60962 0.88720 0.75186 0.93198 0.12355 0.05506 0.16370 1.17422 0.81441 0.72771 0.67596 0.93751 0.90744 0.87588 0.22803 0.18267 0.13589 1.17422 0.81441 0.72783 0.67608 0.89505 0.89077 0.93469 0.16699 0.15961 0.22113 0.50058 0.18493 0.50836 0.22627 0.50655 0.21007 0.50702 0.20833 0.51066 0.21565 0.51099 0.22523 0.51541 0.25433 0.51035 0.25098 0.51017 0.25175 0.51554 0.25488 0.48607 0.17952 0.48601 0.17933 0.50636 0.27098 0.50821 0.24141 0.50823 0.26061 0.50824 0.26064 0.50828 0.24143 0.50641 0.27218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.947753 -0.254240 -0.249274 -0.541061 -0.542084 -0.221248 -0.227991 -0.040027 -0.717015 -0.364724 -0.054115 0.263620 -0.243552 -0.225735 -0.212105 -0.320853 -0.350655 0.245728 0.255969 -0.262068 -0.263818 -0.659736 -0.660793 0.314485 0.265368 0.283379 0.284648 0.273682 0.263777 0.230256 0.238672 0.238082 0.229582 0.334409 0.334660 0.222655 0.250384 0.231162 0.231122 0.250291 0.221410 0.00000 -2.55053127e+00 1.28068400e-01 1.22515081e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4828 0.3255 3.1140 7.1993 -137.7151 -125.3003 -150.9959 -9.7707 16.8497 -2.0428 0.2887 12.7035 -12.9921 -9.7707 16.8497 -2.0428 -429.6058 30.5294 -2.0169 -107.8150 -111.8827 143.2025 -46.7076 -4.7195 -3.6652 -12.0524 -14607.2629 -2849.1562 -735.4469 213.2907 806.1702 471.9323 115.5052 -252.1328 198.3416 -2526.1911 -2657.8726 -662.5351 -174.3263 3.5653 336.8791 0 -1501.5762548 8.217E-9 4.529E-5 0.2146061,9.4447336,-9.6593397,-7.2642996,12.5273343,-1.5188027 C01 [X(C14H18N2O6S1)] -2.5505313 0.1280684 1.2251508 @ -0.000024747 -0.000079607 0.000120035 0.000020083 0.000023312 0.000018813 0.000012383 -0.000056112 -0.000004049 -0.000003678 -0.000094560 -0.000129708 0.000069071 0.000144129 0.000038266 -0.000030952 0.000056882 0.000014966 -0.000013302 -0.000025410 0.000075490 0.000001755 -0.000069673 -0.000121230 -0.000122004 0.000057991 -0.000028099 -0.000119753 0.000038617 0.000006022 -0.000022132 0.000027945 0.000005976 -0.000011488 0.000135258 0.000052942 0.000065582 -0.000082438 0.000128968 -0.000023610 -0.000006932 -0.000010889 0.000021293 -0.000017150 -0.000007332 0.000001138 -0.000051014 -0.000019495 -0.000048139 -0.000013359 -0.000003658 0.000080966 -0.000091450 -0.000031450 0.000017839 0.000079814 -0.000069711 -0.000013056 -0.000009465 0.000018264 0.000027707 0.000064461 0.000001109 0.000007652 0.000010376 -0.000033254 -0.000023351 -0.000054141 -0.000012730 0.000007324 -0.000004131 -0.000017947 0.000014306 0.000023115 -0.000022215 0.000000624 0.000003352 -0.000000625 0.000001953 -0.000000045 0.000000968 -0.000018525 0.000009411 0.000000719 0.000017910 0.000004312 0.000003622 0.000002434 -0.000006119 -0.000010243 0.000001828 0.000004176 -0.000006376 -0.000007172 -0.000008889 0.000004761 -0.000014913 0.000013633 -0.000005534 0.000065304 0.000000041 0.000008368 0.000052510 -0.000034531 -0.000007884 -0.000004897 -0.000001482 0.000002130 0.000003594 -0.000004750 0.000007488 0.000000496 0.000002938 0.000007812 0.000008123 0.000007924 0.000012793 0.000014061 0.000012521 -0.000004211 -0.000014218 -0.000008950 0.000017125 324.2245999999998 AuxInfo=1/0/N:22,23,20,21,16,17,14,15,13,12,11,10,18,19,9,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.2,17.1,18.1,19.1,20.1/rA:41SOOO1O1O1O1N2NCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;;s1;s8;s8s10;s11;s11;s12s14;s12s15;s2s6s10;s3s7s10;s2;s3;s20;s21;s10;s13;s14;s15;s16;s17;s20;s20;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291933 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H18N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2245999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,17,14,15,13,12,11,10,18,19,9,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.2,17.1,18.1,19.1,20.1/rA:41SOOO1O1O1O1N2NCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;;s1;s8;s8s10;s11;s11;s12s14;s12s15;s2s6s10;s3s7s10;s2;s3;s20;s21;s10;s13;s14;s15;s16;s17;s20;s20;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4711.inp" -scrdir="/scratch/" chk=000291933-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 000291933 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000054 0.132357 0.026977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.8008569147 274 636 274 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2245999999998 AuxInfo=1/0/N:22,23,20,21,16,17,14,15,13,12,11,10,18,19,9,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.2,17.1,18.1,19.1,20.1/rA:41SOOO1O1O1O1N2NCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;;s1;s8;s8s10;s11;s11;s12s14;s12s15;s2s6s10;s3s7s10;s2;s3;s20;s21;s10;s13;s14;s15;s16;s17;s20;s20;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.369388 0.000000 9.967413 3.431718 0.000000 1.629128 10.657724 10.567672 0.000000 1.629257 11.249560 10.368960 2.870844 0.000000 8.527918 2.335796 4.659082 8.644116 9.608686 0.000000 9.362117 3.385297 2.338702 9.620685 9.922929 3.896352 0.000000 6.079652 4.657237 4.163181 6.767915 6.744637 3.647484 4.195485 0.000000 1.844052 10.966765 10.851337 2.780319 2.780646 9.074761 10.465292 6.760718 0.000000 8.364172 2.401464 2.401512 8.831957 9.072721 2.477286 2.470585 2.443751 9.098588 0.000000 1.877099 8.547583 8.134564 2.836580 2.835712 6.810997 7.623558 4.202655 2.926202 6.503318 0.000000 4.658368 5.912553 5.460788 5.380652 5.378011 4.512259 5.204157 1.422404 5.414177 3.770195 2.781390 0.000000 6.877782 3.707437 3.477624 7.330035 7.610796 2.776251 3.034870 1.298118 7.703258 1.518539 5.030989 2.371759 0.000000 2.825017 7.649208 7.709093 3.098475 4.086596 5.719637 6.950225 3.767552 3.691561 5.819491 1.403809 2.455364 4.351482 0.000000 2.826145 8.350216 7.475092 4.089256 3.097868 6.923020 7.310720 3.733756 3.690842 6.132937 1.405738 2.453500 4.751818 2.477489 0.000000 4.136476 6.256429 6.396613 4.485413 5.213985 4.412705 5.699965 2.488300 4.906509 4.423025 2.410565 1.424780 2.980448 1.409189 2.845733 0.000000 4.135481 7.094066 6.120490 5.216663 4.485661 5.883505 6.142452 2.437640 4.897504 4.829451 2.409747 1.421564 3.541648 2.843974 1.407602 2.466123 0.000000 9.002755 1.383476 3.482451 9.275663 9.920207 1.250751 3.081480 3.460981 9.622356 1.540303 7.194841 4.619057 2.485329 6.268951 7.071144 4.880448 5.872458 0.000000 9.194785 2.827971 1.384606 9.627581 9.745809 3.571298 1.251665 3.513263 10.136222 1.535862 7.373037 4.737530 2.505992 6.774607 6.921598 5.443824 5.632271 2.525873 0.000000 11.283514 1.502461 4.874149 11.434413 12.297053 2.793062 4.592486 5.879581 11.786692 3.807356 9.522347 7.027620 4.941593 8.492700 9.477207 7.152470 8.292822 2.458615 4.253681 0.000000 10.980069 4.528351 1.502324 11.554245 11.251806 5.925481 2.790095 5.466834 12.000634 3.803848 9.205084 6.659791 4.747938 8.843991 8.503570 7.592689 7.204136 4.765112 2.455585 5.835098 0.000000 11.561955 2.493299 5.746229 11.788364 12.632388 3.355341 5.848265 6.271087 11.829828 4.519758 9.824983 7.390358 5.586689 8.818578 9.775973 7.516201 8.611614 3.221760 5.285395 1.529882 6.849446 0.000000 10.541685 5.774401 2.492478 11.176004 10.612959 6.790084 3.364824 5.595817 11.691160 4.524186 8.870606 6.577003 5.053278 8.698808 8.070478 7.589290 6.875024 5.732315 3.228722 7.149961 1.530179 8.169211 0.000000 8.615625 2.718453 2.395516 9.251406 9.255837 3.122768 3.329830 2.541183 9.197393 1.102784 6.738923 3.960935 2.154607 6.198074 6.205535 4.824849 4.834761 2.164904 2.163940 4.121909 3.897683 4.533729 4.646989 0.000000 6.708495 4.073808 4.022944 6.939360 7.501105 2.858917 2.872804 2.126199 7.708259 2.234320 4.957788 2.675764 1.106917 4.129995 4.907740 2.855175 3.899844 2.831439 2.821455 5.164681 5.096940 5.989728 5.315919 3.123224 0.000000 2.931970 8.150559 8.514802 2.637236 4.406951 6.055209 7.547813 4.673209 3.712376 6.521696 2.174112 3.458362 5.090630 1.094619 3.459230 2.190783 3.938198 6.770686 7.480343 8.847308 9.641475 9.168147 9.545387 6.987329 4.719063 0.000000 2.933428 9.279255 8.139162 4.408684 2.636298 7.959635 8.120837 4.625313 3.713949 7.006889 2.175843 3.455815 5.683043 3.458783 1.094350 3.939522 2.189910 8.038182 7.711141 10.455311 9.086232 10.738169 8.519460 6.999108 5.880388 4.345870 0.000000 5.001882 5.617241 6.276911 5.088281 6.194942 3.570488 5.365040 2.729742 5.692313 4.104599 3.411165 2.185270 2.808839 2.176899 3.940759 1.095364 3.455304 4.237520 5.185336 6.359103 7.502823 6.747102 7.683667 4.646205 2.522241 2.533994 5.034709 0.000000 5.007746 7.146925 5.749838 6.201058 5.097716 6.270756 6.143384 2.633334 5.692992 4.828694 3.414088 2.171578 3.769903 3.937445 2.181739 3.448514 1.093806 6.050341 5.507433 8.444020 6.770524 8.749010 6.363795 4.650111 4.318170 5.031825 2.544129 4.345993 0.000000 12.220622 2.055373 4.990345 12.371401 13.179913 3.780472 4.774518 6.686802 12.791509 4.430473 10.441958 7.891350 5.688175 9.439358 10.342124 8.084371 9.119082 3.273205 4.537049 1.101076 5.708876 2.198710 7.118371 4.727224 5.882569 9.812851 11.296747 7.315009 9.200901 0.000000 10.964038 2.124714 5.404709 10.964709 12.057018 2.486156 4.641915 5.953263 11.513479 4.064031 9.274028 6.950521 4.939767 8.142396 9.382208 6.866774 8.294251 2.584179 4.536650 1.103795 6.347495 2.192623 7.558096 4.600411 4.944027 8.377232 10.406290 5.969108 8.578679 1.809915 0.000000 11.381900 4.386843 2.125055 11.813316 11.735893 5.841898 2.471462 5.941328 12.464920 4.051636 9.622459 7.106134 5.025908 9.136669 9.052995 7.876900 7.789887 4.738947 2.573026 5.537789 1.103898 6.723461 2.192273 4.376491 5.180673 9.843749 9.704767 7.662084 7.480072 5.288391 5.952357 0.000000 11.797803 4.859611 2.055768 12.448263 12.045773 6.528579 3.774498 6.137990 12.727407 4.428121 10.001374 7.398601 5.519161 9.675558 9.227924 8.400115 7.890219 5.306393 3.268493 6.091724 1.101151 6.967491 2.199012 4.291938 5.996016 10.504350 9.770583 8.317400 7.363166 5.861489 6.755407 1.810772 0.000000 2.373932 11.716067 11.396530 3.484674 2.681061 9.914502 11.140636 7.371832 1.033730 9.768573 3.577797 6.044012 8.389883 4.551176 4.053148 5.715205 5.320374 10.389143 10.771000 12.594475 12.512360 12.618621 12.122838 9.797443 8.455678 4.677249 3.792520 6.573284 5.976151 13.587311 12.373761 13.038238 13.207271 0.000000 2.373739 11.379681 11.506703 2.680506 3.484258 9.366602 10.980899 7.385685 1.033739 9.636058 3.578809 6.046379 8.239190 4.055970 4.551669 5.331488 5.707892 10.025869 10.707811 12.097161 12.677849 12.118944 12.424051 9.796064 8.163046 3.792956 4.679155 5.975975 6.574220 13.123450 11.748085 13.081040 13.430709 1.725942 0.000000 12.398902 3.446232 6.754148 12.538435 13.534287 4.170838 6.727856 7.301927 12.622680 5.569921 10.708902 8.365254 6.593195 9.640674 10.740729 8.382362 9.618595 4.199104 6.271734 2.165381 7.775160 1.105710 9.134255 5.633975 6.910975 9.903130 11.723090 7.547132 9.801305 2.538653 2.554072 7.560081 7.867527 13.440512 12.847968 0.000000 10.724811 2.803969 5.952185 10.953324 11.850164 2.886271 5.996334 5.719649 10.894329 4.341909 9.032714 6.724819 5.175437 8.013545 9.048504 6.764310 7.953517 3.047539 5.381644 2.182997 7.203802 1.102711 8.405788 4.336443 5.603935 8.332980 10.022264 5.993425 8.166987 3.112377 2.519138 7.169449 7.407247 11.690851 11.153920 1.787622 0.000000 11.962450 2.727222 5.545128 12.322983 12.944718 4.026741 6.078926 6.430998 12.190580 4.645729 10.183070 7.646098 5.852573 9.287311 9.991245 7.955799 8.760007 3.616889 5.351596 2.183495 6.623232 1.103407 7.984545 4.420375 6.413416 9.738031 10.893343 7.297714 8.765614 2.550752 3.109111 6.612564 6.577714 12.919855 12.550340 1.789088 1.796856 0.000000 10.225117 6.146399 2.724617 11.006349 10.198947 7.069714 4.039329 5.373387 11.295546 4.655370 8.568144 6.320892 5.083448 8.541441 7.630638 7.475365 6.430554 6.013537 3.626660 7.589559 2.183512 8.453645 1.103419 4.563218 5.511420 9.465673 7.982409 7.699418 5.777405 7.649228 8.061182 3.108698 2.551755 11.653233 12.087573 9.471394 8.605337 8.186074 0.000000 9.811593 5.802831 2.803013 10.351597 9.899129 6.483449 2.901514 5.211943 11.066544 4.345967 8.192696 6.044702 4.605467 7.994959 7.487557 6.950193 6.376090 5.557111 3.057309 7.170588 2.182775 8.272905 1.102772 4.684691 4.675597 8.794698 7.969346 7.050773 5.991749 7.228032 7.423805 2.517292 3.112327 11.528221 11.765367 9.233895 8.428409 8.228981 1.796506 0.000000 11.468098 6.626895 3.446344 12.083839 11.462969 7.769903 4.177316 6.691671 12.674428 5.572720 9.846741 7.636445 6.128426 9.705200 9.035041 8.630323 7.884920 6.701097 4.203979 7.930706 2.166855 8.999617 1.105699 5.704399 6.324380 10.536947 9.430561 8.723584 7.349844 7.778099 8.346977 2.555982 2.539705 13.082520 13.414913 9.920369 9.318844 8.788983 1.789178 1.787633 0.000000 C14H18N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2245999999998 AuxInfo=1/0/N:22,23,20,21,16,17,14,15,13,12,11,10,18,19,9,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.2,17.1,18.1,19.1,20.1/rA:41SOOO1O1O1O1N2NCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;;s1;s8;s8s10;s11;s11;s12s14;s12s15;s2s6s10;s3s7s10;s2;s3;s20;s21;s10;s13;s14;s15;s16;s17;s20;s20;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3877863 0.0805196 0.0703963 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= 15931 NPrTT= 80736 LenC2= 12092 LenP2D= 36680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.29D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1500.76608871972 -1500.95561697647 -0.189528256752 -1500.63642831864 0.319188657836 -1500.48562821196 0.150800106680 -1500.48570759697 -0.000079385015 -1493.37343172279 7.112275874187 -1500.62202871635 -7.248596993562 -1501.42074275828 -0.798714041931 -1501.50815560866 -0.087412850381 -1501.56096010327 -0.052804494606 -1501.57330026918 -0.012340165918 -1501.57548361346 -0.002183344276 -1501.57609405725 -0.000610443790 -1501.57619858774 -0.000104530493 -1501.57620946874 -0.000010880995 -1501.57621091227 -0.000001443531 -1501.57621137147 -0.000000459200 -1501.57621140640 -0.000000034929 -1501.57621140863 -0.000000002238 -1501.57621140923 -0.000000000591 -1501.57621140931 -0.000000000086 -1501.57621140925 0.000000000066 -1501.57621141 22 1.495498084619e+03 -7.474870279735e+03 2.502995126792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132214. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.73D+02 1.46D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.49D+02 3.65D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 6.58D-01 1.55D-01. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.41D-04 2.12D-03. 95 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.11D-07 3.20D-05. 12 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.93D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.75D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.558 4.036 198.458 0.749 -20.791 157.967 498.051 4.716 374.810 -6.193 -87.634 360.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3617.700S 2018-04-10T15:31:43.000+02:00 -88.31038 -18.82557 -18.82314 -18.78331 -18.77798 -18.76822 -18.76821 -14.03199 -14.03181 -10.05448 -10.05065 -9.97754 -9.97159 -9.96889 -9.96821 -9.96355 -9.95653 -9.94067 -9.94013 -9.93403 -9.93244 -9.90595 -9.90410 -7.90115 -5.92080 -5.91974 -5.91818 -1.03108 -1.02347 -0.98193 -0.95301 -0.94872 -0.88859 -0.88587 -0.81958 -0.80790 -0.76086 -0.71997 -0.71489 -0.70848 -0.69833 -0.64426 -0.61438 -0.60600 -0.58517 -0.57241 -0.53590 -0.52923 -0.50761 -0.50532 -0.48645 -0.48247 -0.47881 -0.46107 -0.44971 -0.44433 -0.43675 -0.43101 -0.42253 -0.42138 -0.41723 -0.40648 -0.40570 -0.40008 -0.39293 -0.38770 -0.37551 -0.37137 -0.36425 -0.36108 -0.35317 -0.34835 -0.34124 -0.33754 -0.33580 -0.31647 -0.31145 -0.30598 -0.27684 -0.27476 -0.27206 -0.26762 -0.25663 -0.25415 -0.25270 -0.24601 -0.24489 -0.24297 -0.23567 -0.21787 -0.10339 -0.08487 -0.07183 -0.06522 -0.06402 -0.05070 -0.01349 -0.00266 0.00844 0.03070 0.04580 0.05534 0.07598 0.08122 0.08566 0.09082 0.09394 0.09464 0.10107 0.11682 0.12030 0.12346 0.13403 0.13743 0.14127 0.14592 0.14820 0.15103 0.15596 0.15657 0.16279 0.16444 0.17615 0.18128 0.18623 0.18781 0.19240 0.19599 0.21297 0.22185 0.23329 0.24095 0.24372 0.24901 0.25145 0.26117 0.26441 0.26656 0.28012 0.28410 0.28485 0.29256 0.29399 0.30197 0.30676 0.31594 0.32966 0.33380 0.33619 0.34033 0.34711 0.35233 0.37021 0.37103 0.37386 0.37745 0.37943 0.38520 0.39371 0.39764 0.40653 0.41348 0.42356 0.42645 0.43295 0.44177 0.44999 0.46271 0.46775 0.47467 0.49060 0.49648 0.50597 0.51391 0.51790 0.52850 0.53502 0.54581 0.55576 0.56043 0.57491 0.59494 0.59815 0.61204 0.61882 0.62779 0.63220 0.66776 0.69020 0.69249 0.69891 0.71522 0.71735 0.74857 0.76205 0.77687 0.78334 0.78621 0.79105 0.81102 0.81275 0.82564 0.83344 0.84561 0.86878 0.87602 0.88414 0.88961 0.89953 0.91382 0.91810 0.92298 0.93167 0.94676 0.95332 0.97061 0.97621 0.98301 0.99719 1.01264 1.01957 1.03123 1.04314 1.06654 1.06881 1.07641 1.08015 1.09441 1.11044 1.11622 1.12279 1.16130 1.19992 1.22623 1.25297 1.26235 1.31309 1.34362 1.39584 1.40781 1.42387 1.49542 1.52942 1.64746 1.68075 1.71976 1.74098 5.03663 5.05330 5.09560 7.35059 22.26931 22.34531 22.45856 22.46977 22.47802 22.51074 22.52064 22.54970 22.59989 22.60206 22.60294 22.63316 22.68355 22.75059 31.37934 31.52034 41.42798 41.43889 41.48190 41.49166 41.52798 41.54339 191.59032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.947806 -0.254234 -0.249278 -0.541099 -0.542121 -0.221182 -0.228042 -0.040035 -0.717029 -0.364716 -0.054122 0.263749 -0.243579 -0.225643 -0.212090 -0.320839 -0.350715 0.245589 0.256029 -0.262051 -0.263661 -0.659654 -0.660822 0.314495 0.265324 0.283365 0.284631 0.273649 0.263777 0.230256 0.238658 0.238031 0.229547 0.334407 0.334648 0.222635 0.250361 0.231136 0.231120 0.250287 0.221413 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 16 17 18 19 20 21 22 23 S O O O O O O N N C C C C C C C C C C C C C C 0.947806 -0.254234 -0.249278 -0.541099 -0.542121 -0.221182 -0.228042 -0.040035 -0.047974 -0.050221 -0.054122 0.263749 0.021745 0.057722 0.072542 -0.047190 -0.086938 0.245589 0.256029 0.206863 0.203917 0.044477 0.041998 0.00000 2.49849201e+00 -3.53335920e-01 -1.28661686e+00 3.27558325e+02 4.03629854e+00 1.98458465e+02 7.48764884e-01 -2.07906746e+01 1.57967486e+02 -12.4144 -5.5237 -2.6160 -0.0008 0.0014 0.0014 5.2449 9.5197 15.0743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -7.7565 8.5510 14.6360 27.5586 32.4787 33.5096 44.2737 60.0372 71.2847 76.6583 95.2599 101.4251 109.3147 130.7364 146.8721 152.2199 177.9186 197.9267 200.6928 227.6024 260.4956 264.9445 279.3768 289.1301 304.2125 311.9005 331.0822 343.3453 378.6702 405.2891 413.7230 433.3107 433.9871 444.5238 471.2288 511.3762 549.0561 562.8777 617.6189 633.7300 655.8462 691.5159 732.4343 741.5121 780.9928 784.6203 793.4514 807.9005 812.6230 815.3042 823.1464 840.5863 854.4450 907.1792 912.1667 921.6818 966.5330 978.0152 989.2552 994.4892 1005.5966 1015.7143 1050.8834 1069.3442 1092.4978 1095.6258 1107.8718 1110.8492 1114.4367 1148.2818 1157.3242 1157.7004 1172.5713 1197.6956 1254.8899 1271.9464 1276.1806 1276.8859 1288.9777 1353.0891 1354.3978 1357.8979 1377.4412 1391.0850 1392.9886 1403.3607 1456.9401 1457.9363 1462.1933 1463.0845 1464.9243 1483.4009 1484.1762 1532.6399 1578.3252 1591.5391 1623.3306 1630.0120 1656.6366 2995.5029 2995.8202 3012.0209 3034.2262 3035.5182 3068.4229 3090.9938 3091.0946 3097.2701 3098.0224 3124.1949 3124.8477 3146.4779 3156.5035 3165.9555 3176.3735 3365.3775 3533.4917 3.7429 5.7193 4.0390 4.2591 5.4819 3.1954 3.5313 3.8098 5.9495 5.6691 3.1998 1.9797 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