Gaussian 09 GINC-KIMIK2159 CBGUSER 000114118 EM64L-G09RevD.01 29-Aug-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 464.57636999999977 0 1 AuxInfo=1/0/N:21,22,25,16,17,23,24,20,26,10,7,8,14,9,19,15,11,13,12,18,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:37IClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s2s8;s4s9s11;s6;s13;s3s13;s7;s8;s3s5s9;s1s14;s15;s16;s17s21;s14;s19s20;s23;s6s25;s10;s16;s17;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13229.inp" -scrdir="/scratch/" chk=000114118.chk nprocshared=12 mem=21GB #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 000114118 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 37 127 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 15.9949146 15.9949146 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 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 5 3 0 0 0 2 0 0 0 0 0 0 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 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 1 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 13 13 14 14 15 16 16 17 17 19 20 20 21 21 22 23 23 24 25 25 26 19 11 15 18 12 37 18 13 26 8 10 16 11 17 10 12 18 27 12 14 15 19 23 20 21 28 22 29 24 24 30 22 31 32 25 33 34 26 35 36 2.1169 1.7422 1.3975 1.3924 1.3661 0.9728 1.2379 1.3464 1.3528 1.4151 1.4044 1.4046 1.4044 1.4044 1.3952 1.3918 1.4567 1.0888 1.3951 1.4107 1.3771 1.4053 1.4013 1.3829 1.3951 1.088 1.3951 1.0864 1.3919 1.3894 1.0857 1.3917 1.0861 1.0861 1.3874 1.0847 1.0868 1.3802 1.0835 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 13 8 8 10 7 7 11 10 10 12 7 7 9 2 2 8 4 4 9 6 6 14 13 13 19 3 3 13 7 7 21 8 8 22 3 3 5 1 1 14 15 15 24 16 16 22 17 17 21 14 14 25 19 19 20 23 23 26 6 6 25 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 37 26 10 16 16 11 17 17 12 18 18 9 27 27 8 12 12 9 11 11 14 15 15 19 23 23 13 20 20 21 28 28 22 29 29 5 9 9 14 24 24 24 30 30 22 31 31 21 32 32 25 33 33 20 34 34 26 35 35 25 36 36 114.0688 108.3808 118.2159 119.2752 119.271 121.4538 119.2781 119.2863 121.4357 120.044 118.894 121.062 120.6813 118.6338 120.6771 121.9876 117.3293 120.6831 119.1242 120.8375 120.0383 121.8532 121.1856 116.9612 120.3284 118.0795 121.5921 119.0169 117.1483 123.8347 120.6764 120.5576 118.766 120.6717 122.38 116.9483 124.7571 110.9541 124.2873 124.7928 114.8055 120.4016 118.8981 121.1079 119.994 120.0475 119.9488 120.0037 120.0472 119.9772 119.9756 120.2036 123.048 116.7484 119.5759 121.9242 118.4999 117.535 121.2124 121.2526 124.1129 115.0602 120.8269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 18 18 15 15 37 37 26 26 13 13 10 10 16 16 8 8 16 16 8 8 10 10 7 7 17 17 7 7 11 11 12 12 18 18 10 10 18 18 10 10 12 12 2 2 8 8 6 6 15 15 6 6 14 14 13 13 23 23 13 13 19 19 3 3 13 13 7 7 28 28 8 8 29 29 1 1 14 14 15 15 30 30 16 16 31 31 14 14 33 33 23 23 35 35 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 15 15 18 18 12 12 13 13 26 26 8 8 8 8 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 13 20 5 9 9 11 14 15 25 36 11 17 11 17 9 27 9 27 21 28 21 28 2 12 2 12 22 29 22 29 7 27 7 27 4 11 4 11 3 5 3 5 4 9 4 9 19 23 19 23 3 20 3 20 1 24 1 24 25 33 25 33 24 30 24 30 22 31 22 31 21 32 21 32 20 34 20 34 19 34 19 34 17 32 17 32 26 35 26 35 6 36 6 36 90.0219 -90.0045 0.4329 -179.9966 179.9928 0.0179 0.0069 179.992 -0.0179 179.9939 -0.017 179.9799 -179.9956 0.0013 0.0298 179.0184 -179.9921 -1.0035 -0.0271 179.9927 179.9948 0.0146 -179.998 -0.0172 0.0052 179.986 0.0144 -179.9934 -179.9888 0.0034 -0.0082 -178.9761 179.9942 1.0263 179.9986 -0.0262 -0.0039 179.9713 30.4241 -150.003 -149.5735 29.9995 -0.0045 -179.9792 -179.9862 0.039 -179.9951 0.0079 0.0192 -179.9778 -0.0097 -179.9814 179.9761 0.0044 179.877 -0.02 -0.1262 179.9768 -0.0129 179.9841 179.9903 -0.0127 -179.9994 -0.0229 -0.0272 179.9493 0.0373 -179.9931 -179.9821 -0.0125 -0.0045 179.986 -179.9971 -0.0066 -179.9099 0.0853 -0.0031 179.9922 0.0258 -179.9695 -179.9509 0.0537 -0.0213 179.9881 -179.991 0.0185 0.0031 -179.9957 -179.9941 0.0071 0.0128 -179.9996 -179.9884 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 16471 NPrTT= 84408 LenC2= 13550 LenP2D= 42344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.11D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00812 0.01713 0.01921 0.01984 0.02001 0.02004 0.02047 0.02062 0.02085 0.02089 0.02092 0.02093 0.02099 0.02115 0.02121 0.02136 0.02159 0.02162 0.02167 0.02169 0.02176 0.02181 0.02208 0.02220 0.02230 0.02250 0.02271 0.02285 0.02300 0.02341 0.02377 0.03816 0.05790 0.12588 0.14012 0.15851 0.15994 0.15999 0.16000 0.16001 0.16002 0.16005 0.16016 0.16020 0.16391 0.18578 0.21998 0.22140 0.22413 0.22549 0.23137 0.23392 0.23676 0.24397 0.24546 0.24625 0.24806 0.24949 0.24983 0.25023 0.25026 0.25420 0.25896 0.27059 0.27861 0.28987 0.34979 0.35044 0.35192 0.35241 0.35264 0.35283 0.35320 0.35404 0.35450 0.35584 0.37649 0.38687 0.39408 0.41127 0.41794 0.42405 0.43043 0.43775 0.43950 0.44624 0.45102 0.45492 0.45639 0.45797 0.45951 0.46237 0.46363 0.46646 0.46890 0.47662 0.47951 0.49195 0.51325 0.52594 0.52952 0.54065 0.57466 0.87673 RFO step: Lambda=-4.69535959D-08. 1 2 3 0.00226215 0.00000159 0.00000000 0.00000069 0.00000002 0.00000002 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 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 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 D87 D88 D89 D90 D91 D92 D93 D94 4.08999 3.47834 2.66579 2.73365 2.61702 1.88189 2.34090 2.61413 2.53998 2.74441 2.69641 2.70869 2.69524 2.70677 2.64465 2.72874 2.81154 2.06585 2.65094 2.75027 2.71711 2.71248 2.70834 2.62872 2.63717 2.07131 2.64060 2.06752 2.63869 2.69767 2.06637 2.70433 2.06878 2.07010 2.63636 2.06906 2.06557 2.70336 2.06713 2.07122 2.05881 1.91944 2.06317 2.08491 2.07824 2.12004 2.03841 2.07628 2.16848 2.08109 2.09178 2.10914 2.13225 2.08858 2.06219 2.09147 2.03033 2.16134 2.06275 2.15170 2.06827 2.14350 2.06257 2.07707 2.06300 2.03447 2.18570 2.08559 2.08265 2.11241 2.10981 2.06868 2.10469 2.10088 2.08018 2.10213 2.13100 1.90016 2.25180 2.11346 2.05313 2.11660 2.09706 2.08580 2.10030 2.09118 2.10191 2.09009 2.10998 2.08839 2.08482 2.09414 2.08023 2.10882 2.09988 2.10417 2.07909 2.07922 2.11386 2.09009 2.15148 2.03013 2.10157 1.12080 -2.09651 0.33223 -2.83049 3.13058 0.02256 0.02383 -3.12819 -0.00030 3.14003 0.00535 -3.14102 -3.13931 -0.00249 0.00662 3.12892 -3.13183 -0.00953 0.00256 -3.13900 3.14102 -0.00054 3.12190 -0.00938 -0.01464 3.13726 0.00129 -3.14034 3.13773 -0.00390 -0.01479 -3.13737 3.07520 -0.04738 -3.09898 0.01068 0.09474 -3.07879 0.55083 -2.61380 -2.64321 0.47534 -0.02222 -3.13014 3.10940 0.00148 3.10765 -0.02902 -0.02343 3.12308 -0.03925 -3.10379 3.09233 0.02778 -3.13484 0.00348 0.00137 3.13969 0.01091 -3.13156 -3.12538 0.01534 -3.07617 0.07233 -0.01150 3.13700 -0.00137 3.14087 3.14019 -0.00076 -0.00008 3.14125 3.14155 -0.00030 -3.13172 -0.00003 0.01303 -3.13847 -0.00919 -3.14102 3.12544 -0.00639 0.00011 -3.14123 3.14106 -0.00028 0.01046 -3.13764 -3.13024 0.00484 -0.01690 3.12601 3.13111 -0.00917 -0.00001 0.00007 -0.00002 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 0.00006 0.00002 -0.00005 -0.00004 -0.00011 -0.00022 -0.00024 -0.00017 -0.00018 -0.00003 0.00004 -0.00001 0.00006 0.00011 0.00010 0.00003 0.00002 -0.00010 -0.00016 -0.00003 -0.00009 -0.00010 0.00003 -0.00008 0.00005 -0.00005 0.00000 -0.00007 -0.00002 0.00002 0.00001 0.00008 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00009 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00008 -0.00006 0.00006 -0.00005 0.00045 -0.00008 0.00025 -0.00016 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00012 -0.00004 0.00006 0.00005 -0.00013 -0.00001 0.00000 -0.00012 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00011 0.00004 0.00007 -0.00004 0.00003 0.00003 0.00009 -0.00006 -0.00003 -0.00004 -0.00020 0.00024 0.00025 -0.00009 -0.00015 -0.00002 -0.00001 0.00003 0.00006 0.00005 -0.00011 0.00008 -0.00002 -0.00006 -0.00003 0.00007 -0.00004 -0.00004 0.00006 -0.00002 -0.00011 0.00002 0.00009 0.00010 -0.00006 -0.00005 0.00004 0.00004 -0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00008 -0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00009 -0.00003 -0.00042 -0.00053 0.00010 0.00000 -0.00009 -0.00005 0.00002 -0.00010 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00009 0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00032 0.00032 -0.00006 0.00004 -0.00040 -0.00030 -0.00229 -0.00242 -0.00195 -0.00208 0.00000 -0.00010 0.00006 -0.00004 0.00011 0.00011 0.00008 0.00008 -0.00002 -0.00008 0.00001 -0.00005 -0.00011 -0.00006 -0.00011 -0.00006 -0.00007 -0.00002 -0.00008 -0.00002 -0.00007 -0.00011 0.00000 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00001 -0.00003 0.00002 0.00006 0.00007 0.00011 0.00003 0.00003 0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00014 0.00002 0.00015 4.08994 3.47880 2.66570 2.73391 2.61686 1.88189 2.34090 2.61412 2.53999 2.74442 2.69637 2.70867 2.69512 2.70674 2.64471 2.72879 2.81142 2.06584 2.65094 2.75015 2.71709 2.71248 2.70830 2.62874 2.63718 2.07131 2.64061 2.06751 2.63869 2.69767 2.06637 2.70431 2.06878 2.07010 2.63638 2.06904 2.06556 2.70332 2.06713 2.07122 2.05862 1.91944 2.06317 2.08489 2.07824 2.12006 2.03830 2.07632 2.16856 2.08105 2.09180 2.10917 2.13234 2.08852 2.06217 2.09143 2.03013 2.16158 2.06300 2.15160 2.06812 2.14348 2.06256 2.07710 2.06306 2.03452 2.18559 2.08567 2.08263 2.11235 2.10979 2.06875 2.10465 2.10084 2.08024 2.10211 2.13089 1.90018 2.25189 2.11356 2.05307 2.11655 2.09710 2.08584 2.10022 2.09120 2.10190 2.09009 2.10999 2.08839 2.08481 2.09412 2.08033 2.10874 2.09987 2.10424 2.07903 2.07919 2.11386 2.09011 2.15149 2.03010 2.10159 1.12072 -2.09654 0.33181 -2.83103 3.13068 0.02257 0.02374 -3.12825 -0.00028 3.13993 0.00534 -3.14099 -3.13931 -0.00245 0.00662 3.12892 -3.13184 -0.00955 0.00255 -3.13903 3.14103 -0.00055 3.12199 -0.00936 -0.01459 3.13725 0.00125 -3.14036 3.13773 -0.00388 -0.01481 -3.13739 3.07552 -0.04706 -3.09904 0.01071 0.09435 -3.07909 0.54854 -2.61622 -2.64516 0.47326 -0.02222 -3.13024 3.10946 0.00143 3.10776 -0.02891 -0.02335 3.12316 -0.03927 -3.10387 3.09234 0.02773 -3.13495 0.00342 0.00126 3.13963 0.01084 -3.13158 -3.12545 0.01532 -3.07624 0.07221 -0.01150 3.13695 -0.00140 3.14083 3.14019 -0.00077 -0.00009 3.14125 3.14152 -0.00033 -3.13166 -0.00002 0.01304 -3.13850 -0.00916 -3.14095 3.12551 -0.00628 0.00014 -3.14119 3.14110 -0.00023 0.01048 -3.13763 -3.13028 0.00480 -0.01689 3.12614 3.13113 -0.00902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.007024 0.002262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.701424e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 13 13 14 14 15 16 16 17 17 19 20 20 21 21 22 23 23 24 25 25 26 19 11 15 18 12 37 18 13 26 8 10 16 11 17 10 12 18 27 12 14 15 19 23 20 21 28 22 29 24 24 30 22 31 32 25 33 34 26 35 36 2.1643 1.8407 1.4107 1.4466 1.3849 0.9959 1.2388 1.3833 1.3441 1.4523 1.4269 1.4334 1.4263 1.4324 1.3995 1.444 1.4878 1.0932 1.4028 1.4554 1.4378 1.4354 1.4332 1.3911 1.3955 1.0961 1.3973 1.0941 1.3963 1.4275 1.0935 1.4311 1.0948 1.0955 1.3951 1.0949 1.093 1.4306 1.0939 1.096 -DE/DX = 0.0|-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|-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 15 12 13 8 8 10 7 7 11 10 10 12 7 7 9 2 2 8 4 4 9 6 6 14 13 13 19 3 3 13 7 7 21 8 8 22 3 3 5 1 1 14 15 15 24 16 16 22 17 17 21 14 14 25 19 19 20 23 23 26 6 6 25 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 37 26 10 16 16 11 17 17 12 18 18 9 27 27 8 12 12 9 11 11 14 15 15 19 23 23 13 20 20 21 28 28 22 29 29 5 9 9 14 24 24 24 30 30 22 31 31 21 32 32 25 33 33 20 34 34 26 35 35 25 36 36 117.9611 109.9757 118.211 119.4563 119.0743 121.4692 116.7922 118.9622 124.245 119.2377 119.85 120.8451 122.1691 119.667 118.155 119.8324 116.3296 123.8356 118.1867 123.2831 118.5032 122.8135 118.1765 119.0073 118.2013 116.5664 125.2317 119.4954 119.3269 121.0322 120.8835 118.5268 120.5897 120.3713 119.1854 120.4434 122.0974 108.871 129.0184 121.0922 117.6355 121.2721 120.1527 119.5075 120.3386 119.8158 120.4306 119.7536 120.8928 119.6558 119.4514 119.9852 119.1883 120.8264 120.3143 120.5603 119.123 119.1303 121.1154 119.7533 123.2709 116.3179 120.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 18 18 15 15 37 37 26 26 13 13 10 10 16 16 8 8 16 16 8 8 10 10 7 7 17 17 7 7 11 11 12 12 18 18 10 10 18 18 10 10 12 12 2 2 8 8 6 6 15 15 6 6 14 14 13 13 23 23 13 13 19 19 3 3 13 13 7 7 28 28 8 8 29 29 1 1 14 14 15 15 30 30 16 16 31 31 14 14 33 33 23 23 35 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 15 15 18 18 12 12 13 13 26 26 8 8 8 8 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 13 20 5 9 9 11 14 15 25 36 11 17 11 17 9 27 9 27 21 28 21 28 2 12 2 12 22 29 22 29 7 27 7 27 4 11 4 11 3 5 3 5 4 9 4 9 19 23 19 23 3 20 3 20 1 24 1 24 25 33 25 33 24 30 24 30 22 31 22 31 21 32 21 32 20 34 20 34 19 34 19 34 17 32 17 32 26 35 26 35 6 36 6 64.2173 -120.1213 19.0351 -162.1754 179.3692 1.2927 1.3651 -179.2322 -0.0173 179.9103 0.3064 -179.967 -179.8694 -0.1428 0.3791 179.2738 -179.4408 -0.5461 0.1468 -179.8513 179.9674 -0.0307 178.8718 -0.5377 -0.8388 179.7517 0.0738 -179.9285 179.7785 -0.2237 -0.8475 -179.7581 176.1959 -2.7147 -177.5585 0.6117 5.4284 -176.4014 31.5601 -149.7598 -151.4449 27.2352 -1.2732 -179.3439 178.1553 0.0845 178.0553 -1.6629 -1.3426 178.9392 -2.2487 -177.8341 177.1773 1.5918 -179.6132 0.1996 0.0783 179.8911 0.6251 -179.425 -179.071 0.879 -176.2518 4.1439 -0.6591 179.7367 -0.0785 179.9585 179.9196 -0.0434 -0.0048 179.9803 179.9974 -0.0175 -179.4343 -0.0018 0.7467 -179.8208 -0.5263 -179.9669 179.0746 -0.366 0.006 -179.9791 179.9693 -0.0158 0.5996 -179.7733 -179.3496 0.2775 -0.9682 179.107 179.3995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 464.57636999999977 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1.426259 2.446690 2.797032 0.000000 9.795690 2.765216 3.696007 1.384867 3.064277 5.089783 2.865013 2.496042 1.443985 2.453112 1.402816 0.000000 4.509717 8.296642 2.460619 5.862862 3.208748 1.383336 5.920038 6.912615 4.296292 4.548061 6.698057 5.561927 0.000000 3.154883 9.700696 3.782120 7.155536 4.377792 2.492741 7.350597 8.366262 5.735550 5.989201 8.136957 6.967519 1.455378 0.000000 4.994018 7.710516 1.410673 5.227736 2.798877 2.420609 5.453227 6.397938 3.684904 4.038091 6.123977 4.949637 1.437831 2.492983 0.000000 10.820721 5.321349 5.028044 5.682134 6.105783 5.887766 1.433380 2.487334 3.784507 2.495191 3.764819 4.298374 6.584239 7.940171 6.213320 0.000000 12.681720 3.174959 6.426150 4.979926 6.650518 7.509366 2.485027 1.432362 4.319011 3.786408 2.526878 3.820952 8.263516 9.710596 7.779040 2.842417 0.000000 7.248307 5.309313 1.446587 2.863952 1.238752 2.987655 3.826580 4.373553 1.487805 2.498970 3.816728 2.549838 3.103250 4.473196 2.448721 4.991983 5.804777 0.000000 2.164329 10.426297 4.240367 7.757983 5.017086 3.768977 8.158725 9.170104 6.454376 6.765063 8.891243 7.668574 2.480499 1.435384 2.831097 8.759970 10.537521 5.118896 0.000000 4.433978 8.620107 2.418122 6.046125 3.735356 3.701127 6.509780 7.428181 4.742627 5.129469 7.109062 5.912217 2.462640 2.862040 1.391060 7.235855 8.797768 3.511847 2.449464 0.000000 12.209296 5.489452 6.385098 6.514196 7.322635 7.210897 2.460812 2.856322 4.934730 3.769523 4.280573 5.151749 7.963422 9.318792 7.599262 1.395532 2.460483 6.252421 10.154538 8.607082 0.000000 13.074786 4.570344 6.981540 6.210712 7.550770 7.927300 2.842848 2.455233 5.143406 4.269631 3.786615 4.950861 8.710181 10.122264 8.287207 2.445701 1.397347 6.589267 10.966459 9.304867 1.431072 0.000000 3.448129 10.415032 4.917669 7.972965 5.222653 2.848708 8.044752 9.058324 6.578616 6.765287 8.875049 7.766441 2.457210 1.433192 3.775156 8.555163 10.350567 5.412489 2.547131 4.292817 9.887594 10.711698 0.000000 3.072079 9.958015 3.728384 7.290208 4.765719 4.231247 7.805625 8.771012 6.054034 6.414955 8.455529 7.229368 2.849392 2.467980 2.442927 8.458810 10.142212 4.746176 1.396334 1.427545 9.844756 10.609632 3.809376 0.000000 4.837352 9.911662 5.060536 7.704935 5.155533 2.441885 7.542047 8.514353 6.279559 6.384057 8.396243 7.403642 2.782925 2.449265 4.220654 8.010489 9.733626 5.313554 3.797445 5.085657 9.272347 10.063105 1.395100 4.914620 0.000000 5.752248 8.566813 4.130084 6.532227 4.208261 1.344098 6.170904 7.112274 5.003811 5.062268 7.030760 6.112330 2.340536 2.807810 3.645373 6.683505 8.316242 4.216903 4.238798 4.801961 7.929184 8.666512 2.436365 5.041610 1.430559 0.000000 8.170337 5.729347 2.387480 4.568703 3.847891 3.452224 2.185227 3.478140 2.144173 1.093202 3.890120 3.437036 3.919438 5.301502 3.489457 2.729920 4.666659 2.676377 6.070027 4.581764 4.119832 4.911427 6.077725 5.780074 5.762470 4.520109 0.000000 10.215517 6.293778 4.829659 6.275992 6.228272 5.522480 2.180970 3.474535 4.110035 2.713641 4.630556 4.920406 6.158965 7.427806 5.861525 1.096092 3.938474 5.074434 8.226360 6.847488 2.169274 3.446241 8.017077 7.977826 7.520858 6.279323 2.488768 0.000000 13.492217 2.718315 7.197600 5.124969 7.159640 8.312650 3.475424 2.185650 4.965713 4.667556 2.777517 4.176729 9.068457 10.520707 8.561518 3.936498 1.094086 6.435899 11.340647 9.560318 3.454214 2.167686 11.160698 10.921715 10.529366 9.106848 5.623068 5.032560 0.000000 5.261457 8.429352 2.636464 5.937327 4.032143 4.570823 6.503423 7.339845 4.780016 5.197695 6.991529 5.837681 3.449927 3.955485 2.151539 7.257410 8.678445 3.703826 3.438882 1.093474 8.579990 9.214598 5.386038 2.193286 6.146814 5.761178 4.758327 6.937523 9.401640 0.000000 12.720695 6.547821 7.151990 7.590827 8.255378 7.850996 3.455426 3.950956 5.908404 4.658702 5.375316 6.220758 8.601298 9.895662 8.291642 2.166470 3.444754 7.156349 10.726916 9.269206 1.094751 2.191217 10.412919 10.450991 9.785244 8.493398 4.826523 2.507805 4.349301 9.260669 0.000000 14.153012 5.163239 8.073836 7.132801 8.611344 8.984488 3.938256 3.446864 6.215405 5.365068 4.681580 5.929850 9.792378 11.198392 9.380061 3.432270 2.160408 7.671186 12.051344 10.388138 2.188511 1.095451 11.759689 11.694004 11.074574 9.678081 5.989141 4.345629 2.493737 10.277947 2.512985 0.000000 2.923193 11.478169 5.901893 8.975394 6.186135 3.943597 9.127032 10.150966 7.647114 7.843774 9.955624 8.825175 3.456985 2.187095 4.670692 9.607380 11.443464 6.439205 2.803630 4.959246 10.938602 11.789453 1.094898 4.189964 2.170392 3.439663 7.132550 9.030765 12.255502 6.040254 11.432474 12.834164 0.000000 3.113024 10.716255 4.595326 8.030348 5.631178 5.323690 8.657365 9.600768 6.912588 7.289797 9.262385 8.035470 3.942294 3.460544 3.423738 9.297754 10.961212 5.628097 2.167153 2.179787 10.668049 11.430107 4.708638 1.093050 5.903667 6.117060 6.670395 8.809779 11.725659 2.511873 11.259079 12.505816 4.914856 0.000000 5.418054 10.638099 6.113589 8.537402 6.079344 3.412836 8.312736 9.258005 7.174945 7.240702 9.170698 8.238478 3.875662 3.450732 5.313089 8.715899 10.416379 6.284941 4.710752 6.165068 9.915526 10.704810 2.172581 5.913278 1.093879 2.190033 6.640914 8.222159 11.197279 7.232562 10.381106 11.678786 2.521452 6.860067 0.000000 6.816306 8.324631 4.717456 6.590096 4.617266 2.077064 5.988406 6.855357 5.104172 5.067713 6.848312 6.087467 3.319102 3.903674 4.496966 6.440135 7.955481 4.587567 5.333595 5.747179 7.579603 8.267223 3.432452 6.097454 2.198912 1.096044 4.637307 6.105691 8.719463 6.645747 8.123133 9.227990 4.353445 7.180683 2.528253 0.000000 10.765839 2.403320 5.147323 0.995851 3.789680 6.471310 4.704180 3.929062 3.266869 4.413310 2.506224 1.962613 6.845456 8.131364 6.222149 6.117184 4.931387 3.853620 8.736815 7.014076 6.773479 6.260436 8.914363 8.258016 8.597226 7.407489 5.367791 6.832930 4.860262 6.856883 7.866936 7.083994 9.913012 8.971742 9.388549 7.385966 0.000000 0.3940278 0.0481621 0.0463458 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 276 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16471 NPrTT= 84408 LenC2= 13576 LenP2D= 42289. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.29D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1518.78578868439 -1518.70668849668 0.079100187708 -1518.99521381549 -0.288525318804 -1519.03359486147 -0.038381045978 -1519.16991630448 -0.136321443011 -1519.18009524475 -0.010178940268 -1519.18273419573 -0.002638950982 -1519.18333192320 -0.000597727468 -1519.18337876510 -0.000046841903 -1519.18338488126 -0.000006116164 -1519.18338521895 -0.000000337686 -1519.18338530501 -0.000000086064 -1519.18338531475 -0.000000009743 -1519.18338531524 -0.000000000485 -1519.18338531534 -0.000000000102 -1519.18338531536 -0.000000000014 -1519.18338532 16 1.506793786771e+03 -7.983138870039e+03 2.744624834985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915277644. IVT= 277905 IEndB= 277905 NGot= 2818572288 MDV= 1915743043 LenX= 1915743043 LenY= 1915657921 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.97233139e-01 -8.46378655e-01 4.93295238e-01 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 53 17 8 8 8 7 6 6 6 6 6 6 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 -0.014149793 -0.000371203 -0.001855623 0.026433962 0.026447211 -0.011010767 0.005324251 -0.006716919 0.009274791 -0.020723432 0.004504164 0.000507899 -0.016803675 0.005600907 -0.005775517 0.014280750 -0.025536756 -0.018221296 -0.010333357 -0.006072146 0.001678455 0.016991808 0.012785790 -0.005196138 -0.011532707 -0.031486935 0.017558748 -0.007506832 0.000662575 0.000176641 -0.026338121 -0.017634012 0.007311624 0.019717756 0.016800005 -0.010688258 -0.011635294 -0.007520520 -0.006194988 -0.033709333 0.003332766 -0.000513571 0.025274531 0.022358354 0.024144653 0.010824980 -0.018098712 0.006839613 0.024916959 -0.009498278 0.003735077 0.011039348 0.008458769 -0.014587501 0.000370228 0.020087874 0.014964944 0.013482602 -0.003451521 0.000785670 -0.017156267 -0.019141214 0.008288067 0.012323287 0.016841986 -0.007104638 -0.014551310 -0.017517242 -0.014804963 -0.018245910 0.006668013 0.004088907 -0.026214298 0.004162898 0.000107663 0.042861302 -0.002727135 0.002769009 -0.004813273 0.000750765 0.000802042 -0.005748677 -0.001852234 0.000765276 -0.000644376 0.006982694 -0.002857160 0.005478006 0.001614091 0.001041398 0.001481165 -0.005591771 0.002300733 0.006199578 -0.000455187 0.000073780 -0.006154287 0.006802372 0.004461385 -0.004047904 0.002526491 0.001332479 -0.003203656 -0.004323331 -0.003670229 0.003818045 -0.005671881 -0.003978848 0.012693945 0.016279270 -0.006549354 0.042861302 0.013154453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1519.21642587734 -1519.21645366603 -0.000027788688 -1519.21645337722 0.000000288806 -1519.21645379246 -0.000000415236 -1519.21645382954 -0.000000037083 -1519.21645384023 -0.000000010685 -1519.21645384041 -0.000000000187 -1519.21645384061 -0.000000000194 -1519.21645384061 -0.000000000003 -1519.21645384 9 1.504913871903e+03 -7.925052003113e+03 2.716761729198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915277644. IVT= 277905 IEndB= 277905 NGot= 2818572288 MDV= 1915743043 LenX= 1915743043 LenY= 1915657921 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03717 0.96455 0.70316 1.06404 1.06213 0.30903 0.84649 0.84296 0.00886 0.03126 0.03101 0.74384 1.22401 0.97487 1.00979 1.08763 0.93598 1.79307 1.79594 1.79832 0.22815 0.22790 0.22799 0.79835 0.83555 0.86334 0.79009 0.83543 0.88918 1.13235 0.85931 0.94295 0.92045 1.01678 1.26692 1.14841 0.23331 0.46491 0.34046 1.13232 0.85939 0.95270 0.89655 1.17761 1.06660 1.20987 0.35259 0.30338 0.41747 1.13255 0.85908 0.98136 0.86011 1.24238 1.01857 1.10869 0.34758 0.31172 0.29297 1.15975 0.83026 0.88744 0.75922 1.15736 0.88428 0.88187 0.27406 0.09370 0.07713 1.17432 0.81379 0.75189 0.44817 0.90927 0.88325 0.82631 -0.27046 -0.05716 0.06743 1.17434 0.81380 0.75561 0.42445 0.92994 0.86383 0.81656 -0.16870 -0.16377 0.02765 1.17426 0.81387 0.74706 0.47579 0.87427 0.89900 0.85962 -0.08461 -0.09139 0.11299 1.17438 0.81382 0.75363 0.61164 0.93801 0.87921 0.79107 0.15090 0.23924 0.22595 1.17437 0.81382 0.72341 0.79931 0.82440 0.87045 0.86822 0.13014 0.14446 0.21174 1.17439 0.81383 0.76795 0.31086 0.93209 0.79488 0.81589 0.00927 0.05820 0.13942 1.17434 0.81376 0.76060 0.41910 0.89605 0.84526 0.84786 0.13619 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0.77212 0.50240 0.92858 0.82193 0.82966 0.16588 0.17897 0.18271 0.50936 0.20835 0.51518 0.23117 0.51266 0.22581 0.50961 0.22574 0.51527 0.24989 0.51535 0.25143 0.50997 0.23605 0.51273 0.23441 0.51278 0.25170 0.51572 0.23518 0.47320 0.16353 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 I Cl O O O N C C C C C C 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 0.099334 -0.059430 -0.325847 -0.368473 -0.155001 -0.005079 0.453203 0.526292 0.219147 -0.577848 -0.560312 0.183227 -0.137266 0.616631 0.367763 -0.439240 -0.393112 0.132901 -0.594389 -0.395202 -0.246733 -0.227276 -0.298285 -0.147668 -0.181425 -0.370817 0.282282 0.253654 0.261528 0.264656 0.234843 0.233223 0.253977 0.252860 0.235514 0.249097 0.363269 0.00000 4.52752215e-01 -1.18292806e+00 4.30038921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1508 -3.0067 1.0930 3.3999 -147.9685 -160.1074 -166.0529 2.3935 1.5606 5.9027 10.0744 -2.0645 -8.0100 2.3935 1.5606 5.9027 254.3513 -64.2618 -14.1502 87.5276 -71.4729 -21.2169 51.8846 -20.6523 -0.0968 -66.7302 -16920.3543 -2137.5402 -1492.9679 -149.2940 835.0222 -22.6402 99.7702 722.6409 169.2271 -3196.4112 -3258.5242 -517.8470 74.3348 279.0067 -2.6669 0 -1519.2164538 7.707E-9 2.224E-5 7.4900749,-1.5348697,-5.9552051,1.779523,1.1602849,4.3884855 C01 [X(C20H11Cl1I1N1O3)] 0.4527522 -1.1829281 0.4300389 @ 0.000009419 0.000006068 0.000007980 0.000039207 0.000047372 -0.000042657 -0.000017437 -0.000028391 0.000048541 0.000037434 -0.000038336 0.000014873 -0.000007058 -0.000003861 -0.000002949 0.000001997 0.000012394 0.000005216 -0.000009133 -0.000012201 0.000005722 0.000027177 0.000018691 -0.000018249 -0.000005928 -0.000000012 -0.000013945 0.000004543 0.000006133 0.000006778 -0.000068888 -0.000089481 0.000070689 -0.000029331 0.000068745 -0.000039546 -0.000021921 0.000007981 0.000012300 0.000061737 0.000001527 -0.000005885 0.000010089 -0.000008087 -0.000023996 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AuxInfo=1/0/N:21,22,25,16,17,23,24,20,26,10,7,8,14,9,19,15,11,13,12,18,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:37IClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s2s8;s4s9s11;s6;s13;s3s13;s7;s8;s3s5s9;s1s14;s15;s16;s17s21;s14;s19s20;s23;s6s25;s10;s16;s17;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000114118 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H11ClINO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.57636999999977 0 1 AuxInfo=1/0/N:21,22,25,16,17,23,24,20,26,10,7,8,14,9,19,15,11,13,12,18,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:37IClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s2s8;s4s9s11;s6;s13;s3s13;s7;s8;s3s5s9;s1s14;s15;s16;s17s21;s14;s19s20;s23;s6s25;s10;s16;s17;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15235.inp" -scrdir="/scratch/" chk=000114118-Freq.chk nprocshared=12 mem=21GB #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 000114118 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 37 127 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 15.9949146 15.9949146 15.9949146 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 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 5 3 0 0 0 2 0 0 0 0 0 0 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 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| 0.000125 0.000040 0.076716 0.028332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.996954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2184.1599296181 291 675 291 93 93 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 37 37 37 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 0 464.57636999999977 AuxInfo=1/0/N:21,22,25,16,17,23,24,20,26,10,7,8,14,9,19,15,11,13,12,18,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:37IClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s2s8;s4s9s11;s6;s13;s3s13;s7;s8;s3s5s9;s1s14;s15;s16;s17s21;s14;s19s20;s23;s6s25;s10;s16;s17;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.542588 0.000000 6.402642 6.426683 0.000000 9.804407 3.019700 4.170869 0.000000 7.023895 5.650201 2.351909 2.839085 0.000000 5.646533 7.694942 2.786004 5.539637 3.159570 0.000000 10.287116 4.165164 4.154138 4.248810 4.882987 5.252956 0.000000 11.321227 2.834464 5.044081 3.772143 5.233864 6.220032 1.452278 0.000000 8.606377 4.120252 2.387135 2.427360 2.463472 3.873812 2.474053 2.887284 0.000000 8.906226 4.636583 2.747725 3.701026 3.633866 4.002699 1.426880 2.486598 1.399489 0.000000 11.036800 1.840658 4.796068 2.453157 4.434673 6.091043 2.451663 1.426259 2.446690 2.797031 0.000000 9.795690 2.765216 3.696007 1.384867 3.064277 5.089783 2.865014 2.496042 1.443985 2.453112 1.402816 0.000000 4.509717 8.296642 2.460619 5.862862 3.208749 1.383336 5.920038 6.912615 4.296292 4.548061 6.698057 5.561927 0.000000 3.154883 9.700696 3.782121 7.155536 4.377792 2.492742 7.350597 8.366262 5.735551 5.989201 8.136958 6.967520 1.455378 0.000000 4.994018 7.710516 1.410674 5.227737 2.798877 2.420609 5.453227 6.397938 3.684905 4.038091 6.123978 4.949637 1.437831 2.492983 0.000000 10.820720 5.321350 5.028043 5.682134 6.105783 5.887765 1.433379 2.487334 3.784507 2.495191 3.764819 4.298374 6.584239 7.940171 6.213320 0.000000 12.681719 3.174959 6.426149 4.979925 6.650518 7.509365 2.485027 1.432362 4.319010 3.786408 2.526877 3.820952 8.263516 9.710596 7.779040 2.842418 0.000000 7.248307 5.309313 1.446587 2.863953 1.238752 2.987655 3.826580 4.373553 1.487805 2.498970 3.816728 2.549838 3.103250 4.473196 2.448721 4.991982 5.804776 0.000000 2.164329 10.426297 4.240367 7.757983 5.017085 3.768978 8.158724 9.170104 6.454376 6.765063 8.891243 7.668574 2.480499 1.435384 2.831096 8.759969 10.537521 5.118896 0.000000 4.433979 8.620107 2.418122 6.046125 3.735356 3.701127 6.509780 7.428181 4.742628 5.129469 7.109062 5.912217 2.462641 2.862041 1.391060 7.235855 8.797768 3.511847 2.449464 0.000000 12.209296 5.489452 6.385099 6.514197 7.322635 7.210897 2.460813 2.856322 4.934731 3.769524 4.280573 5.151750 7.963422 9.318793 7.599262 1.395533 2.460483 6.252421 10.154538 8.607082 0.000000 13.074786 4.570344 6.981541 6.210712 7.550770 7.927300 2.842848 2.455233 5.143406 4.269631 3.786615 4.950862 8.710181 10.122265 8.287208 2.445702 1.397347 6.589267 10.966460 9.304867 1.431072 0.000000 3.448129 10.415033 4.917669 7.972966 5.222653 2.848709 8.044752 9.058324 6.578617 6.765288 8.875050 7.766442 2.457210 1.433192 3.775156 8.555164 10.350567 5.412490 2.547131 4.292818 9.887595 10.711699 0.000000 3.072078 9.958015 3.728384 7.290208 4.765719 4.231248 7.805625 8.771012 6.054035 6.414955 8.455529 7.229369 2.849391 2.467980 2.442927 8.458810 10.142212 4.746177 1.396334 1.427546 9.844756 10.609633 3.809376 0.000000 4.837353 9.911661 5.060536 7.704935 5.155533 2.441885 7.542047 8.514353 6.279559 6.384057 8.396243 7.403642 2.782925 2.449264 4.220654 8.010488 9.733626 5.313554 3.797445 5.085657 9.272346 10.063105 1.395101 4.914619 0.000000 5.752248 8.566813 4.130083 6.532227 4.208261 1.344098 6.170904 7.112274 5.003812 5.062268 7.030760 6.112330 2.340536 2.807810 3.645373 6.683505 8.316241 4.216902 4.238798 4.801961 7.929184 8.666512 2.436366 5.041610 1.430559 0.000000 8.170336 5.729347 2.387480 4.568703 3.847891 3.452224 2.185227 3.478139 2.144173 1.093203 3.890120 3.437036 3.919438 5.301502 3.489457 2.729921 4.666659 2.676376 6.070027 4.581764 4.119833 4.911428 6.077725 5.780074 5.762469 4.520108 0.000000 10.215517 6.293778 4.829659 6.275992 6.228272 5.522480 2.180970 3.474534 4.110035 2.713642 4.630556 4.920406 6.158965 7.427807 5.861526 1.096092 3.938474 5.074433 8.226360 6.847488 2.169274 3.446241 8.017078 7.977826 7.520859 6.279324 2.488769 0.000000 13.492218 2.718315 7.197600 5.124969 7.159641 8.312650 3.475424 2.185650 4.965712 4.667556 2.777516 4.176729 9.068457 10.520708 8.561519 3.936499 1.094086 6.435899 11.340647 9.560318 3.454215 2.167687 11.160699 10.921715 10.529366 9.106848 5.623068 5.032560 0.000000 5.261457 8.429351 2.636464 5.937327 4.032142 4.570823 6.503422 7.339845 4.780017 5.197694 6.991529 5.837681 3.449926 3.955485 2.151538 7.257409 8.678444 3.703826 3.438881 1.093473 8.579990 9.214598 5.386038 2.193287 6.146814 5.761178 4.758326 6.937522 9.401640 0.000000 12.720695 6.547821 7.151990 7.590826 8.255378 7.850996 3.455426 3.950956 5.908404 4.658702 5.375315 6.220758 8.601298 9.895663 8.291643 2.166470 3.444754 7.156349 10.726916 9.269206 1.094751 2.191217 10.412919 10.450991 9.785243 8.493398 4.826524 2.507805 4.349301 9.260669 0.000000 14.153012 5.163239 8.073837 7.132801 8.611345 8.984488 3.938257 3.446865 6.215405 5.365069 4.681580 5.929851 9.792378 11.198393 9.380062 3.432271 2.160408 7.671186 12.051344 10.388139 2.188512 1.095451 11.759690 11.694005 11.074574 9.678081 5.989142 4.345629 2.493737 10.277947 2.512985 0.000000 2.923194 11.478168 5.901892 8.975394 6.186135 3.943597 9.127032 10.150965 7.647115 7.843773 9.955624 8.825175 3.456984 2.187094 4.670691 9.607379 11.443463 6.439205 2.803629 4.959246 10.938601 11.789453 1.094897 4.189964 2.170392 3.439663 7.132549 9.030764 12.255502 6.040254 11.432473 12.834164 0.000000 3.113024 10.716254 4.595326 8.030348 5.631178 5.323691 8.657364 9.600767 6.912588 7.289797 9.262385 8.035470 3.942294 3.460544 3.423738 9.297754 10.961211 5.628097 2.167153 2.179787 10.668049 11.430107 4.708639 1.093050 5.903668 6.117060 6.670395 8.809779 11.725659 2.511873 11.259079 12.505816 4.914856 0.000000 5.418054 10.638099 6.113589 8.537402 6.079344 3.412837 8.312736 9.258005 7.174946 7.240703 9.170699 8.238479 3.875662 3.450731 5.313089 8.715898 10.416379 6.284941 4.710752 6.165069 9.915526 10.704810 2.172581 5.913278 1.093879 2.190033 6.640913 8.222159 11.197280 7.232561 10.381106 11.678786 2.521452 6.860067 0.000000 6.816306 8.324631 4.717456 6.590096 4.617266 2.077063 5.988406 6.855357 5.104172 5.067713 6.848312 6.087467 3.319102 3.903674 4.496966 6.440134 7.955481 4.587567 5.333596 5.747179 7.579603 8.267223 3.432453 6.097454 2.198912 1.096044 4.637307 6.105691 8.719463 6.645747 8.123133 9.227990 4.353445 7.180683 2.528253 0.000000 10.765839 2.403320 5.147322 0.995851 3.789680 6.471309 4.704180 3.929062 3.266868 4.413310 2.506225 1.962613 6.845456 8.131364 6.222150 6.117184 4.931386 3.853621 8.736815 7.014076 6.773479 6.260436 8.914363 8.258016 8.597226 7.407489 5.367791 6.832930 4.860262 6.856882 7.866936 7.083995 9.913011 8.971742 9.388550 7.385966 0.000000 C20H11ClINO3 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 0 464.57636999999977 AuxInfo=1/0/N:21,22,25,16,17,23,24,20,26,10,7,8,14,9,19,15,11,13,12,18,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:37IClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s2s8;s4s9s11;s6;s13;s3s13;s7;s8;s3s5s9;s1s14;s15;s16;s17s21;s14;s19s20;s23;s6s25;s10;s16;s17;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940278 0.0481621 0.0463458 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= 16471 NPrTT= 84408 LenC2= 13576 LenP2D= 42289. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.29D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 277 277 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1518.85963490441 -1518.17564183315 0.683993071266 -1518.76859157184 -0.592949738694 -1519.08884932785 -0.320257756012 -1519.19009439801 -0.101245070151 -1519.20797786051 -0.017883462502 -1519.21446668688 -0.006488826370 -1519.21611883530 -0.001652148421 -1519.21636516476 -0.000246329467 -1519.21640062783 -0.000035463069 -1519.21640394358 -0.000003315746 -1519.21640551845 -0.000001574871 -1519.21640562731 -0.000000108861 -1519.21640568881 -0.000000061494 -1519.21640569229 -0.000000003483 -1519.21640569264 -0.000000000354 -1519.21640569254 0.000000000108 -1519.21640569263 -0.000000000093 -1519.21640569 18 1.504913687715e+03 -7.925051131977e+03 2.716761108951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=915278116. IVT= 278377 IEndB= 278377 NGot= 2818572288 MDV= 1915742571 LenX= 1915742571 LenY= 1915657449 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571623 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=915011218. 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D+03 1.36D+01. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 3.42D+02 3.71D+00. 111 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.34D+00 2.55D-01. 111 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.73D-03 3.53D-03. 105 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.35D-07 4.94D-05. 28 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.80D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 7.67D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 583 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.163 32.180 239.645 4.957 9.050 191.469 797.081 84.327 529.327 10.322 12.726 405.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4052.200S 2017-08-29T09:20:51.000+02:00 -100.72969 -18.81234 -18.80865 -18.76632 -14.01677 -10.03862 -10.00002 -9.98305 -9.97814 -9.96996 -9.96587 -9.95407 -9.95144 -9.94646 -9.94427 -9.93878 -9.93664 -9.93611 -9.93204 -9.93098 -9.93005 -9.92442 -9.92341 -9.92136 -9.92048 -9.20850 -7.03383 -7.02105 -7.02013 -1.01489 -0.99518 -0.94636 -0.88443 -0.83011 -0.80068 -0.79380 -0.76992 -0.75169 -0.71460 -0.70851 -0.70646 -0.69747 -0.67215 -0.64457 -0.61342 -0.60342 -0.59899 -0.59116 -0.56456 -0.55204 -0.52817 -0.51721 -0.49752 -0.49317 -0.48422 -0.48042 -0.45088 -0.43887 -0.43009 -0.42784 -0.41862 -0.41354 -0.40695 -0.40329 -0.39829 -0.39156 -0.38882 -0.38653 -0.37732 -0.36746 -0.36048 -0.35098 -0.34630 -0.34028 -0.33908 -0.33389 -0.32810 -0.32169 -0.31533 -0.31463 -0.29857 -0.29384 -0.28787 -0.26686 -0.26106 -0.25436 -0.25121 -0.24599 -0.23587 -0.22933 -0.22244 -0.21046 -0.20298 -0.10499 -0.09892 -0.07804 -0.06960 -0.06928 -0.04287 -0.03667 -0.02822 -0.01817 0.01863 0.02958 0.04344 0.04407 0.04591 0.04669 0.06905 0.09436 0.10294 0.10707 0.11402 0.11792 0.12020 0.12181 0.12453 0.12934 0.13257 0.14438 0.14682 0.15782 0.16415 0.17509 0.18967 0.19450 0.20007 0.20208 0.20401 0.20911 0.21865 0.22710 0.23170 0.23475 0.24162 0.24383 0.25093 0.25507 0.25797 0.26594 0.27769 0.28185 0.28760 0.29656 0.30179 0.30789 0.31389 0.31582 0.31820 0.32444 0.32984 0.33583 0.34231 0.34427 0.34754 0.35076 0.35398 0.35545 0.35919 0.36295 0.36533 0.37008 0.37528 0.38061 0.38747 0.38992 0.39426 0.39608 0.40002 0.40164 0.40580 0.41160 0.41468 0.41981 0.42446 0.43504 0.43729 0.44037 0.44980 0.45600 0.46254 0.46847 0.47801 0.48906 0.50466 0.51006 0.52167 0.53493 0.54541 0.55340 0.55565 0.56259 0.57102 0.57666 0.58268 0.59566 0.59995 0.60556 0.61678 0.63440 0.64427 0.65443 0.66452 0.66851 0.67086 0.68948 0.69386 0.70302 0.72094 0.72953 0.73854 0.75153 0.75713 0.76376 0.78178 0.79585 0.81038 0.83342 0.84740 0.85255 0.86229 0.87977 0.89255 0.90916 0.91409 0.94157 0.94777 0.95578 0.96729 0.97415 0.97846 0.98982 1.00290 1.01537 1.02870 1.04180 1.05039 1.06847 1.08064 1.10442 1.10817 1.12201 1.13103 1.14221 1.16413 1.17549 1.18048 1.22464 1.23150 1.23656 1.24241 1.28530 1.29866 1.37063 1.39904 1.41633 1.44942 1.50387 1.70720 1.72926 1.77499 5.85685 5.89376 5.93055 8.83534 13.28668 22.22911 22.27575 22.44767 22.45003 22.50809 22.52656 22.55398 22.55798 22.57582 22.58206 22.60568 22.64688 22.66099 22.67008 22.68655 22.70822 22.73602 22.74771 22.76652 22.78466 31.54249 41.50771 41.54510 41.55947 217.74392 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 I Cl O O O N C C C C C C 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 0.099367 -0.059483 -0.325921 -0.368461 -0.155066 -0.005182 0.453149 0.526186 0.219162 -0.577828 -0.560219 0.183200 -0.136994 0.616689 0.367745 -0.439191 -0.393085 0.133060 -0.594498 -0.395221 -0.246711 -0.227255 -0.298296 -0.147706 -0.181473 -0.370841 0.282264 0.253646 0.261543 0.264649 0.234832 0.233234 0.253979 0.252862 0.235526 0.249068 0.363273 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 24 25 26 I Cl O O O N C C C C C C C C C C C C C C C C C C C C 0.099367 -0.059483 -0.325921 -0.005189 -0.155066 -0.005182 0.453149 0.526186 0.219162 -0.295564 -0.560219 0.183200 -0.136994 0.616689 0.367745 -0.185545 -0.131542 0.133060 -0.594498 -0.130572 -0.011879 0.005979 -0.044317 0.105156 0.054053 -0.121774 0.00000 3.88853490e-01 1.27187328e+00 -1.41449991e-01 4.49163306e+02 3.21798859e+01 2.39645128e+02 4.95670284e+00 9.04954142e+00 1.91469005e+02 -7.2365 -3.6604 -2.3109 -0.0015 -0.0014 -0.0007 12.5894 15.4684 22.6590 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 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 12.0546 15.4536 22.6412 64.1868 70.0606 93.2587 103.8445 110.0727 125.0571 133.7128 146.2168 178.3170 200.7902 208.5080 240.7069 273.7513 303.1669 304.5070 313.2306 328.6859 365.2697 387.5590 422.0089 429.2258 435.9389 467.7763 471.0325 477.7536 496.7414 522.4210 540.3015 550.1047 565.5492 575.8700 597.5505 622.6363 636.6311 646.9706 653.5299 700.8696 721.2630 744.8062 767.5732 778.4594 788.5580 800.4578 801.3696 829.0708 838.8873 850.7841 876.5156 878.4478 924.3444 936.6660 946.3383 946.9075 950.3795 973.1124 993.7269 995.5012 1028.4973 1029.5437 1043.6492 1102.3396 1105.0914 1146.3995 1151.3034 1176.0528 1184.1663 1201.9771 1230.7460 1239.7774 1253.0518 1265.4615 1316.2386 1321.0146 1329.1628 1359.2514 1371.8681 1398.9893 1400.4022 1419.0558 1438.2240 1443.2662 1455.6641 1485.8449 1509.0326 1550.3030 1567.0235 1582.7786 1597.4755 1607.2810 1634.7110 1680.9168 3130.8640 3132.9533 3140.6524 3145.5684 3158.7326 3162.9226 3171.2113 3173.5410 3176.1300 3181.1587 3474.9942 6.3319 10.1141 11.4252 8.0829 8.7478 7.0390 7.2320 7.1696 6.1774 6.1329 8.6273 5.1174 9.7782 8.4038 6.9281 7.7399 7.8000 6.1776 8.2611 6.6505 6.9271 7.8908 4.2392 6.4609 3.3718 3.2131 1.3512 5.1878 5.7260 3.8077 3.8092 6.3642 7.1425 5.5357 5.7189 6.9288 4.3333 7.2315 7.5436 6.3597 6.3394 5.1976 1.3844 6.0478 2.8287 2.1052 5.0972 1.8757 4.0397 2.2284 2.7128 2.2176 7.2499 1.6087 1.6895 3.7827 1.4366 1.4378 1.3734 1.3395 2.3694 3.4308 2.7855 2.4670 2.5058 1.4982 1.8358 1.1816 1.4576 1.6278 1.7666 2.2890 1.9616 2.2834 2.3794 5.3934 2.2775 2.8348 1.9193 3.2118 6.2913 4.9734 2.9624 2.8495 3.1248 4.3273 4.2758 7.9898 7.5210 6.0182 6.4743 7.9839 7.2271 12.7599 1.0864 1.0894 1.0894 1.0902 1.0946 1.0894 1.1002 1.0992 1.0922 1.0968 1.0645 0.0005 0.0014 0.0035 0.0196 0.0253 0.0361 0.0459 0.0512 0.0569 0.0646 0.1087 0.0959 0.2323 0.2153 0.2365 0.3417 0.4224 0.3375 0.4775 0.4233 0.5445 0.6983 0.4448 0.7013 0.3775 0.4142 0.1766 0.6976 0.8325 0.6123 0.6552 1.1347 1.3460 1.0816 1.2031 1.5826 1.0348 1.7834 1.8983 1.8406 1.9430 1.6988 0.4806 2.1593 1.0363 0.7947 1.9286 0.7596 1.6750 0.9504 1.2280 1.0082 3.6496 0.8316 0.8915 1.9983 0.7645 0.8022 0.7990 0.7821 1.4767 2.1426 1.7876 1.7662 1.8030 1.1601 1.4337 0.9629 1.2042 1.3856 1.5766 2.0729 1.8147 2.1544 2.4288 5.5454 2.3706 3.0858 2.1282 3.7037 7.2694 5.9007 3.6103 3.4971 3.9012 5.6287 5.7368 11.3141 10.8811 8.8830 9.7345 12.1520 11.3787 21.2418 6.2742 6.3000 6.3314 6.3558 6.4346 6.4209 6.5186 6.5227 6.4915 6.5397 7.5734 0.2829 0.3035 0.3704 0.0152 1.0599 0.3292 0.8029 0.7591 0.4561 0.2838 0.6777 5.8483 0.6422 1.5718 0.7258 2.2337 7.2023 1.1065 1.6987 0.5858 1.0592 2.7890 2.0564 0.1081 5.9850 1.2763 117.4858 25.1943 18.8102 11.2809 0.3162 3.4274 23.1914 3.9896 5.8784 8.0431 5.3450 6.2439 42.4964 16.4154 13.0759 1.8005 65.4096 158.4712 27.5816 29.1268 14.8567 1.8804 41.2107 48.6155 60.9974 37.4549 21.7653 12.3526 48.7069 207.4609 8.5473 7.4864 0.4809 0.0122 17.2254 170.3955 116.6956 138.4821 175.9569 88.1792 110.2152 62.3875 271.4253 2.7883 2.7679 55.2740 37.3897 88.6504 23.1262 5.4867 48.7922 86.9808 41.6689 1.3692 55.8332 6.9042 18.7438 63.3736 19.9629 30.2217 7.8841 3.8736 9.7021 34.9221 22.7095 5.3947 70.3547 292.8030 0.3021 13.2489 8.7764 2.9953 14.0102 4.6378 26.7547 21.8325 0.2422 1.9852 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