Gaussian 09 GINC-KIMIK2034 CBGUSER 000168401 EM64L-G09RevD.01 8-Sep-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 238.26449999999988 0 1 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23468.inp" -scrdir="/scratch/" chk=000168401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168401 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 32 32 16 14 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 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 2 5 11 12 12 13 14 6 8 17 7 18 19 9 20 21 11 22 23 10 24 25 12 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 2.0507 1.8194 1.8096 1.2338 1.399 1.4611 1.4577 1.5212 1.5306 1.0966 1.5284 1.0975 1.0979 1.5293 1.097 1.0947 1.5242 1.0965 1.099 1.5298 1.0971 1.0972 1.5233 1.0939 1.0955 1.0937 1.0948 1.5147 1.0928 1.0958 1.5147 1.0959 1.0954 1.095 1.0939 1.0945 1.0948 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 2 1 12 12 13 1 1 1 6 6 8 5 5 5 7 7 18 6 6 6 9 9 20 5 5 5 11 11 22 7 7 7 10 10 24 9 9 9 12 12 26 2 2 2 8 8 28 3 3 4 4 4 4 15 15 30 4 4 4 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 11 13 14 14 6 8 17 8 17 17 7 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 29 28 29 29 4 10 10 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 97.1319 97.0306 125.3273 119.5099 115.1625 110.7161 106.3417 107.9718 112.1746 109.9185 109.5771 111.488 109.1692 110.7063 109.0009 109.9226 106.4057 111.3401 109.6055 111.4795 109.4799 107.7452 107.0725 109.7262 110.0702 111.0065 109.6467 110.1101 106.2225 111.3437 109.7151 109.5849 109.6977 109.5847 106.8071 112.5979 109.3293 108.524 109.1229 108.3102 108.8877 106.8247 110.2419 109.145 111.306 111.0143 108.2943 123.3742 120.4586 116.1672 111.4903 110.0717 109.1893 109.1769 110.3061 106.4819 111.4849 109.0865 109.5777 108.8732 110.691 107.0076 111.1497 111.851 110.2819 107.4111 107.9183 108.0728 111.3173 111.1703 110.3682 107.6376 108.0912 108.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 5 2 2 2 1 1 1 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 26 26 27 27 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 5 5 5 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 6 8 17 8 28 29 3 10 3 10 15 30 31 15 30 31 16 32 33 16 32 33 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 9 20 21 9 20 21 9 20 21 10 24 25 10 24 25 10 24 25 2 28 29 2 28 29 2 28 29 12 26 27 12 26 27 12 26 27 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -0.278 -148.0092 -25.9092 91.6202 26.6042 147.6748 -93.4983 179.7838 -0.2289 -0.0005 179.9869 -90.0096 31.3035 147.8545 89.7829 -148.9039 -32.353 -90.0028 30.2652 147.1093 90.1917 -149.5403 -32.6962 -62.9398 176.5763 59.764 178.4412 57.9573 -58.8549 56.2633 -64.2206 178.9671 49.4635 170.2126 -72.4712 170.6334 -68.6174 48.6988 -66.9946 53.7545 171.0708 178.6384 -60.0818 58.282 -60.7789 60.5008 178.8647 55.4866 176.7664 -64.8698 -178.6325 59.7369 -57.2324 60.0145 -61.6161 -178.5854 -56.0995 -177.73 65.3006 -49.9579 -170.3494 68.9367 -170.9628 68.6457 -52.0682 72.5105 -47.8809 -168.5948 178.4815 -60.05 58.5913 -59.8778 61.5907 -179.7679 57.0813 178.5498 -62.8088 -0.0137 179.9985 -121.5996 58.4126 120.0 -59.9878 -61.3878 58.6657 178.9654 176.7799 -63.1667 57.133 60.1019 -179.8447 -59.545 -60.7134 59.281 179.2569 178.8931 -61.1125 58.8635 61.5354 -178.4702 -58.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 9302 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.54D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00148 0.00362 0.00378 0.00421 0.00491 0.00542 0.00571 0.00679 0.00883 0.00928 0.01058 0.01851 0.03421 0.03479 0.03498 0.03539 0.03558 0.03691 0.04155 0.04281 0.04328 0.04441 0.04786 0.04846 0.04882 0.05039 0.05234 0.05373 0.05521 0.05543 0.05647 0.05677 0.05713 0.05785 0.05898 0.07700 0.08068 0.08286 0.08320 0.08576 0.08957 0.09334 0.09549 0.09639 0.10861 0.11344 0.11817 0.12077 0.12352 0.12537 0.12881 0.12921 0.13320 0.15363 0.15933 0.16002 0.16005 0.16023 0.16052 0.16100 0.18885 0.20555 0.21193 0.21906 0.21957 0.22012 0.22268 0.22374 0.22914 0.24739 0.25100 0.25251 0.26156 0.28667 0.29395 0.29497 0.29577 0.29715 0.30231 0.30661 0.30927 0.31766 0.33834 0.33917 0.33947 0.33958 0.33966 0.34014 0.34029 0.34085 0.34115 0.34174 0.34190 0.34218 0.34225 0.34247 0.34265 0.34293 0.34296 0.34312 0.34326 0.34341 0.34415 0.34511 0.35434 0.36328 0.37647 0.40309 0.47631 0.86860 RFO step: Lambda=-2.50007936D-08. 1 2 3 0.00108849 0.00000109 0.00000000 0.00000111 0.00000091 0.00000091 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 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 A70 A71 A72 A73 A74 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 D95 D96 D97 D98 D99 D100 D101 4.39382 3.64749 3.57796 2.40800 2.63177 2.79484 2.80456 2.91127 2.91607 2.09029 2.91910 2.09971 2.09269 2.91657 2.09905 2.09917 2.90199 2.09610 2.09010 2.91239 2.09215 2.08902 2.90840 2.09482 2.09855 2.08528 2.08369 2.92274 2.08399 2.09218 2.91720 2.08436 2.09113 2.08754 2.08728 2.08950 2.08986 2.08453 2.08947 1.64669 1.59612 2.17275 2.06362 2.04681 1.90520 1.89194 1.83522 1.97442 1.93035 1.92100 1.98965 1.88220 1.90019 1.90294 1.91633 1.86849 1.96306 1.90789 1.90297 1.91725 1.91169 1.85796 1.94254 1.89746 1.90913 1.91564 1.91271 1.88540 1.95903 1.92090 1.92554 1.90579 1.90320 1.84581 1.95612 1.91902 1.90712 1.92300 1.90256 1.85303 1.88829 1.84703 1.89838 1.95475 1.95274 1.91857 2.11164 2.12086 2.05066 1.97562 1.91273 1.88284 1.91914 1.91282 1.85658 1.96348 1.87668 1.88739 1.91127 1.93075 1.89219 1.93751 1.93623 1.92951 1.88226 1.88584 1.89069 1.94718 1.91937 1.92649 1.89494 1.88467 1.88979 -0.17608 -2.45730 -0.29961 1.75445 0.63575 2.73360 -1.48898 -3.14072 -0.00535 0.00034 3.13572 -1.67009 0.47911 2.49355 1.47202 -2.66196 -0.64753 -1.57670 0.52909 2.56895 1.56440 -2.61299 -0.57313 -1.06754 3.10003 1.07845 3.10763 0.99201 -1.02957 0.94354 -1.17207 3.08953 0.83110 2.94312 -1.28500 2.94663 -1.22454 0.83053 -1.16736 0.94466 2.99973 -3.07305 -0.93847 1.08612 -0.96899 1.16558 -3.09302 1.07297 -3.07564 -1.05105 -3.13025 1.02651 -1.00385 1.02366 -1.10277 -3.13312 -1.01120 -3.13762 1.11521 -1.01890 -3.04795 1.07201 -3.12023 1.13390 -1.02933 1.09511 -0.93395 -3.09717 3.11244 -1.02562 1.00164 -1.03573 1.10940 3.13666 0.97334 3.11846 -1.13746 -0.14769 3.00015 -2.29056 0.85728 1.96574 -1.16960 -1.01410 1.07850 -3.10677 3.12342 -1.06716 1.03076 1.08849 -3.10209 -1.00417 -1.01921 1.08447 -3.11473 -3.10500 -1.00133 1.08267 1.09369 -3.08582 -1.00183 0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00001 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 0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 -0.00001 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 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00005 -0.00009 -0.00006 -0.00010 0.00003 -0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00009 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 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0.00002 0.00002 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 0.00008 0.00000 0.00007 -0.00005 -0.00013 -0.00006 0.00015 0.00007 0.00014 0.00105 0.00085 0.00084 0.00109 0.00089 0.00088 0.00117 0.00098 0.00096 0.00144 0.00141 0.00157 0.00155 0.00159 0.00156 -0.00001 0.00001 0.00000 0.00005 0.00008 0.00007 0.00006 0.00009 0.00007 0.00016 0.00010 0.00016 0.00012 0.00006 0.00012 0.00024 0.00017 0.00023 0.00016 0.00001 -0.00016 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00014 0.00005 -0.00004 -0.00001 0.00003 0.00009 0.00003 -0.00007 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00010 -0.00001 0.00004 0.00003 -0.00003 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00010 0.00001 -0.00006 0.00003 0.00012 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00007 -0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00073 0.00067 0.00065 0.00066 0.00072 0.00067 0.00074 -0.00021 -0.00026 0.00006 0.00001 -0.00004 0.00006 0.00008 -0.00031 -0.00021 -0.00019 -0.00025 -0.00023 -0.00023 0.00000 0.00002 0.00001 -0.00012 -0.00013 -0.00015 -0.00021 -0.00022 -0.00024 -0.00008 -0.00008 -0.00010 -0.00036 -0.00039 -0.00027 -0.00030 -0.00033 -0.00022 -0.00042 -0.00045 -0.00033 -0.00024 -0.00030 -0.00028 -0.00025 -0.00031 -0.00029 -0.00020 -0.00026 -0.00023 -0.00014 -0.00014 -0.00015 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00013 -0.00036 -0.00035 -0.00028 -0.00030 -0.00029 -0.00022 -0.00041 -0.00039 -0.00033 0.00046 0.00034 0.00036 0.00047 0.00036 0.00038 0.00048 0.00037 0.00039 0.00049 0.00053 0.00056 0.00061 0.00053 0.00057 0.00010 0.00010 0.00010 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00009 0.00010 0.00009 0.00007 0.00009 0.00008 0.00006 0.00007 0.00006 0.00021 -0.00008 -0.00022 -0.00011 0.00009 -0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00019 0.00006 -0.00003 -0.00003 0.00001 0.00012 0.00001 -0.00001 -0.00006 -0.00007 -0.00007 0.00004 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00008 0.00000 0.00004 0.00000 0.00004 0.00004 0.00003 -0.00003 -0.00008 -0.00008 0.00009 -0.00013 0.00000 0.00011 0.00003 -0.00001 -0.00004 0.00003 -0.00021 0.00023 0.00001 -0.00004 0.00009 0.00007 -0.00004 0.00000 -0.00008 0.00000 0.00006 -0.00006 0.00002 0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00008 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00005 -0.00001 0.00000 -0.00094 0.00088 0.00095 0.00094 0.00080 0.00078 0.00077 -0.00089 -0.00090 -0.00024 -0.00026 0.00019 0.00019 0.00022 -0.00045 -0.00045 -0.00042 -0.00049 -0.00045 -0.00051 0.00011 0.00015 0.00009 -0.00043 -0.00041 -0.00044 -0.00058 -0.00056 -0.00060 -0.00044 -0.00042 -0.00045 -0.00065 -0.00059 -0.00063 -0.00055 -0.00049 -0.00054 -0.00069 -0.00063 -0.00068 -0.00124 -0.00133 -0.00129 -0.00123 -0.00132 -0.00128 -0.00122 -0.00131 -0.00127 -0.00012 -0.00012 -0.00013 -0.00006 -0.00006 -0.00008 -0.00006 -0.00007 -0.00008 -0.00028 -0.00035 -0.00022 -0.00035 -0.00041 -0.00028 -0.00025 -0.00032 -0.00019 0.00150 0.00119 0.00120 0.00156 0.00125 0.00126 0.00165 0.00134 0.00135 0.00193 0.00195 0.00214 0.00216 0.00212 0.00214 0.00009 0.00012 0.00010 0.00004 0.00007 0.00005 0.00007 0.00009 0.00008 0.00025 0.00020 0.00025 0.00020 0.00015 0.00020 0.00029 0.00024 0.00029 4.39403 3.64741 3.57774 2.40789 2.63186 2.79482 2.80451 2.91128 2.91607 2.09030 2.91908 2.09971 2.09269 2.91661 2.09905 2.09919 2.90199 2.09610 2.09013 2.91238 2.09211 2.08903 2.90845 2.09485 2.09851 2.08529 2.08371 2.92272 2.08399 2.09218 2.91718 2.08437 2.09114 2.08755 2.08729 2.08950 2.08987 2.08454 2.08947 1.64670 1.59593 2.17281 2.06360 2.04678 1.90522 1.89206 1.83524 1.97441 1.93029 1.92093 1.98957 1.88225 1.90020 1.90295 1.91635 1.86849 1.96310 1.90787 1.90298 1.91717 1.91169 1.85800 1.94254 1.89750 1.90917 1.91567 1.91268 1.88533 1.95894 1.92099 1.92541 1.90579 1.90331 1.84584 1.95610 1.91898 1.90716 1.92279 1.90278 1.85303 1.88825 1.84712 1.89845 1.95471 1.95274 1.91849 2.11164 2.12093 2.05060 1.97565 1.91279 1.88282 1.91909 1.91280 1.85659 1.96348 1.87671 1.88743 1.91128 1.93073 1.89211 1.93754 1.93625 1.92951 1.88225 1.88581 1.89067 1.94716 1.91940 1.92652 1.89489 1.88466 1.88980 -0.17702 -2.45642 -0.29865 1.75539 0.63655 2.73438 -1.48820 3.14158 -0.00625 0.00011 3.13547 -1.66990 0.47930 2.49376 1.47157 -2.66242 -0.64795 -1.57720 0.52864 2.56844 1.56451 -2.61284 -0.57304 -1.06796 3.09962 1.07801 3.10705 0.99145 -1.03017 0.94310 -1.17250 3.08907 0.83045 2.94253 -1.28563 2.94608 -1.22503 0.82999 -1.16805 0.94403 2.99905 -3.07429 -0.93980 1.08483 -0.97023 1.16426 -3.09429 1.07175 -3.07695 -1.05232 -3.13037 1.02639 -1.00398 1.02360 -1.10283 -3.13320 -1.01126 -3.13769 1.11513 -1.01918 -3.04830 1.07179 -3.12058 1.13349 -1.02961 1.09485 -0.93426 -3.09736 3.11394 -1.02443 1.00284 -1.03417 1.11065 3.13792 0.97499 3.11981 -1.13611 -0.14576 3.00210 -2.28843 0.85943 1.96786 -1.16747 -1.01401 1.07862 -3.10666 3.12346 -1.06709 1.03081 1.08856 -3.10200 -1.00409 -1.01896 1.08466 -3.11448 -3.10480 -1.00118 1.08286 1.09398 -3.08558 -1.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005436 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.179810e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 2 5 11 12 12 13 14 6 8 17 7 18 19 9 20 21 11 22 23 10 24 25 12 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 2.3251 1.9302 1.8934 1.2743 1.3927 1.479 1.4841 1.5406 1.5431 1.1061 1.5447 1.1111 1.1074 1.5434 1.1108 1.1108 1.5357 1.1092 1.106 1.5412 1.1071 1.1055 1.5391 1.1085 1.1105 1.1035 1.1026 1.5466 1.1028 1.1071 1.5437 1.103 1.1066 1.1047 1.1045 1.1057 1.1059 1.1031 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 2 1 12 12 13 1 1 1 6 6 8 5 5 5 7 7 18 6 6 6 9 9 20 5 5 5 11 11 22 7 7 7 10 10 24 9 9 9 12 12 26 2 2 2 8 8 28 3 3 4 4 4 4 15 15 30 4 4 4 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 11 13 14 14 6 8 17 8 17 17 7 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 29 28 29 29 4 10 10 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 94.3482 91.4512 124.4896 118.2369 117.2735 109.1602 108.4003 105.1506 113.126 110.6012 110.0653 113.9983 107.8423 108.8727 109.0307 109.7976 107.0566 112.4748 109.3141 109.0319 109.8505 109.5317 106.4534 111.2995 108.7165 109.3849 109.758 109.5902 108.0257 112.244 110.0594 110.3256 109.1938 109.0455 105.7572 112.0772 109.9517 109.27 110.1799 109.0084 106.1706 108.191 105.8271 108.7692 111.9988 111.8836 109.9258 120.9883 121.5166 117.4942 113.195 109.5916 107.8786 109.9585 109.5965 106.3743 112.4992 107.5259 108.1395 109.5075 110.6236 108.4145 111.0111 110.9378 110.553 107.8456 108.0505 108.3288 111.565 109.9716 110.3795 108.5722 107.9836 108.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 5 2 2 2 1 1 1 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 26 26 27 27 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 5 5 5 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 6 8 17 8 28 29 3 10 3 10 15 30 31 15 30 31 16 32 33 16 32 33 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 9 20 21 9 20 21 9 20 21 10 24 25 10 24 25 10 24 25 2 28 29 2 28 29 2 28 29 12 26 27 12 26 27 12 26 27 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -10.0888 -140.7927 -17.1663 100.5226 36.426 156.6237 -85.312 180.0498 -0.3063 0.0197 179.6637 -95.689 27.4509 142.8697 84.3408 -152.5193 -37.1005 -90.3385 30.3146 147.1899 89.6336 -149.7133 -32.838 -61.1654 177.6189 61.7907 178.0539 56.8382 -58.99 54.0608 -67.1548 177.017 47.6187 168.6282 -73.6249 168.8295 -70.161 47.5859 -66.8846 54.1249 171.8718 -176.0725 -53.7705 62.2299 -55.5192 66.7828 -177.2168 61.4768 -176.2211 -60.2207 -179.3503 58.8146 -57.5161 58.6512 -63.1839 -179.5146 -57.9374 -179.7725 63.8967 -58.3786 -174.6348 61.4214 -178.776 64.9678 -58.976 62.745 -53.5112 -177.455 178.3295 -58.7639 57.3897 -59.3429 63.5637 179.7173 55.7681 178.6746 -65.1718 -8.4622 171.8958 -131.2397 49.1184 112.6286 -67.0133 -58.1039 61.7934 -178.0046 178.959 -61.1437 59.0583 62.3659 -177.7368 -57.5348 -58.3963 62.1353 -178.4606 -177.9035 -57.3719 62.0322 62.6638 -176.8046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.26449999999988 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050737 0.000000 7.185991 9.078904 0.000000 7.816135 9.845410 2.319221 0.000000 1.819419 2.905561 6.594432 7.525206 0.000000 2.753653 4.230836 5.149998 6.310879 1.521243 0.000000 3.184412 5.057523 4.276905 5.006173 2.520597 1.528363 0.000000 2.686993 2.682294 7.636636 8.830035 1.530555 2.532659 3.889762 0.000000 4.550118 6.429146 2.758731 3.815854 3.878810 2.525047 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3.974517 2.176425 9.026137 7.335788 7.515693 6.643878 6.756978 9.980978 9.917840 4.801812 4.962112 4.415616 4.620074 12.166746 11.613293 4.204991 3.667180 0.000000 10.128479 12.359977 3.737657 2.109427 9.658429 8.360646 7.097882 10.913555 5.810139 4.573574 12.195613 3.311763 2.606276 1.106579 2.977937 2.193389 9.671783 8.355061 8.569864 7.150688 7.329920 10.968930 10.983813 5.821944 6.047077 4.626584 4.937390 13.095660 12.338229 3.664820 2.524308 1.792269 0.000000 9.644120 11.881666 4.761721 2.794069 9.120414 8.066065 6.694002 10.473236 5.766771 4.439875 11.613736 3.866680 2.199460 3.092178 1.104679 4.349038 8.860989 8.044233 8.570810 6.369156 6.975780 10.469473 10.786732 5.737124 6.407306 3.905683 4.860734 12.586655 11.540836 3.107073 2.551152 3.653445 2.435093 0.000000 8.083739 10.275806 4.385561 2.820719 7.497519 6.563339 5.195197 8.866526 4.511867 3.310111 9.948267 3.331777 2.198428 3.804419 1.104541 5.115679 7.154808 6.556151 7.196443 4.719199 5.539801 8.858456 9.271191 4.495237 5.352126 2.470937 3.830516 10.935954 9.818153 2.545322 3.106581 4.215205 3.623764 1.785545 0.000000 8.986402 11.243604 5.566461 3.474210 8.716368 7.890785 6.411723 10.173900 5.842480 4.433709 11.137807 4.408926 2.194422 4.261823 1.105713 5.260810 8.357437 8.050743 8.480848 5.947301 6.495239 10.284536 10.588223 6.047820 6.592670 3.706980 4.557211 12.175877 10.972628 2.526798 2.513728 5.008885 3.822221 1.788818 1.791854 0.000000 9.898960 12.138198 4.163700 2.792984 9.869169 8.604576 7.325715 11.150074 6.131114 4.879988 12.348616 3.768539 3.162218 2.204783 4.395215 1.105905 10.078073 8.883109 8.569664 7.640453 7.206633 11.442630 11.064883 6.540993 6.041986 5.315226 4.713287 13.249386 12.628065 3.739239 2.532858 3.106678 2.574404 4.368755 5.174063 4.967770 0.000000 9.308191 11.428773 3.004950 2.796109 9.134554 7.747863 6.683986 10.263295 5.333198 4.435720 11.556608 3.141879 3.844891 2.182448 5.116740 1.103084 9.490848 7.952464 7.555277 7.196300 6.672998 10.523032 10.044202 5.663584 4.995074 5.152711 4.433285 12.368547 11.955134 4.306011 3.696447 2.496405 3.103028 5.124734 5.595154 5.928915 1.793572 0.000000 10.903104 13.067708 4.198801 3.468301 10.632521 9.237454 8.113976 11.788354 6.724652 5.688301 13.106009 4.271640 4.292958 2.189618 5.242246 1.105699 10.886791 9.337681 9.144989 8.478389 8.184932 11.962504 11.631238 6.893463 6.539410 6.171893 5.802901 13.935441 13.437284 5.070021 3.884565 2.533986 2.523054 4.899234 5.901952 5.999127 1.789039 1.790079 0.000000 1.1194417 0.1039037 0.1019536 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 9168 LenP2D= 28013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1395.75453529364 -1395.15420442683 0.600330866813 -1395.86660220788 -0.712397781058 -1396.05183865066 -0.185236442772 -1396.09112870192 -0.039290051261 -1396.17589832618 -0.084769624264 -1396.18095961955 -0.005061293372 -1396.18141195798 -0.000452338425 -1396.18144144106 -0.000029483085 -1396.18144777498 -0.000006333919 -1396.18145156626 -0.000003791281 -1396.18145031284 0.000001253420 -1396.18145209606 -0.000001783219 -1396.18145213607 -0.000000040004 -1396.18145217617 -0.000000040107 -1396.18145217671 -0.000000000538 -1396.18145217678 -0.000000000073 -1396.18145217675 0.000000000038 -1396.18145218 18 1.392227719926e+03 -5.933406480467e+03 1.822486162683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88736116e-01 7.35297697e-01 1.06857147e+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 16 16 8 7 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 1 1 1 1 1 -0.085281419 0.018175241 -0.028043726 0.088534448 0.011832792 -0.035879167 -0.008974168 -0.051241241 0.005928397 0.005514631 -0.005725126 0.000388954 0.003127656 -0.018334980 0.023248486 -0.003824565 0.005425091 -0.003063259 -0.007706747 -0.007028134 0.001939932 0.003750238 -0.006027067 0.008822886 -0.002118165 0.001673804 0.001303704 0.001160185 -0.004471769 -0.001072753 0.003420524 -0.009188040 0.023972194 -0.000521114 0.046042041 -0.005149619 0.009832522 -0.000782485 -0.001505909 -0.001231577 -0.010530384 0.005707785 -0.004237003 0.008591426 0.007552352 -0.004317887 -0.002951945 -0.009243303 -0.000202742 0.004196238 0.005176732 0.000402310 -0.002205299 0.007377435 0.001991442 -0.002894773 -0.005536340 0.000765567 0.006425152 0.005281394 0.004660265 0.004897165 -0.007833058 -0.000808134 -0.000534558 0.007524605 -0.002134275 -0.001515459 -0.005700042 -0.001728741 -0.004308148 0.004322111 -0.000886742 -0.004559039 -0.002943046 0.000467740 0.009088138 0.003482577 0.001779660 0.007767960 -0.005528184 0.004701725 -0.002360154 -0.004018444 0.000296595 0.003492502 0.005255642 0.005546051 0.002130810 -0.004757800 -0.005111511 0.000165835 -0.004249380 0.002308776 -0.004165400 0.004018351 -0.004053094 0.005529570 0.002927193 -0.005685591 -0.001477178 0.003392237 0.005428585 -0.001485925 0.003140107 -0.000631313 0.008040393 0.000479419 -0.001370968 0.005703354 -0.005006433 0.003898851 -0.003855525 -0.000358376 -0.006762015 -0.003534882 -0.001353655 0.088534448 0.014981109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.21682275787 -1396.21683971566 -0.000016957787 -1396.21683977635 -0.000000060687 -1396.21683983993 -0.000000063585 -1396.21683987994 -0.000000040004 -1396.21683988251 -0.000000002573 -1396.21683988293 -0.000000000426 -1396.21683988296 -0.000000000024 -1396.21683988296 -0.000000000003 -1396.21683988 9 1.390804148860e+03 -5.863382088542e+03 1.788446876750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 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 -88.091821 -88.087926 -18.718888 -14.024278 -9.988018 -9.943710 -9.943054 -9.936825 -9.927650 -9.920122 -9.905208 -9.904238 -9.899621 -9.895833 -9.889304 -9.885304 -7.690869 -7.686827 -5.715614 -5.711866 -5.710649 -5.706258 -5.698129 -5.694274 -0.932948 -0.846688 -0.773595 -0.730148 -0.704573 -0.696642 -0.673541 -0.657206 -0.644768 -0.594249 -0.584528 -0.562930 -0.539608 -0.521087 -0.511239 -0.477468 -0.449025 -0.437627 -0.433745 -0.424633 -0.415301 -0.401343 -0.392186 -0.388525 -0.381303 -0.373547 -0.357563 -0.351067 -0.348869 -0.340148 -0.336116 -0.329414 -0.323728 -0.319060 -0.315200 -0.310171 -0.306214 -0.296034 -0.292045 -0.287291 -0.284468 -0.282408 -0.271338 -0.227882 -0.197460 -0.190255 -0.167604 -0.100380 -0.013504 -0.008257 0.022189 0.067825 0.078951 0.083056 0.089696 0.093742 0.094541 0.102309 0.106006 0.107554 0.114711 0.123417 0.131366 0.141631 0.144792 0.146091 0.149759 0.156119 0.159128 0.163398 0.167043 0.171682 0.176212 0.180108 0.186107 0.190283 0.196202 0.203266 0.204617 0.207870 0.213384 0.222425 0.228535 0.238179 0.240424 0.245703 0.256514 0.258725 0.262614 0.280601 0.286916 0.290406 0.294346 0.299140 0.306799 0.313687 0.316181 0.332273 0.337860 0.344044 0.345907 0.355669 0.364335 0.382021 0.389649 0.396267 0.413570 0.419339 0.421401 0.433002 0.444513 0.453319 0.458547 0.474932 0.483293 0.486403 0.495905 0.516021 0.523190 0.525531 0.526837 0.546998 0.554008 0.565634 0.581587 0.617942 0.628595 0.654591 0.682257 0.698707 0.713067 0.739598 0.773535 0.809357 0.819499 0.827136 0.848349 0.873281 0.885648 0.892642 0.912609 0.920658 0.943087 0.950006 0.953399 0.965544 0.983112 1.002275 1.015428 1.037103 1.041555 1.046053 1.063994 1.081559 1.094367 1.103488 1.113401 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0.50757 0.21725 0.51024 0.22313 0.51793 0.24384 0.51492 0.26409 0.50877 0.23235 0.51678 0.28370 0.51029 0.26998 0.51038 0.26745 0.50882 0.27291 0.51099 0.28621 0.50877 0.23913 0.50917 0.27522 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 S S O N 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 H H H H H 0.010996 0.061280 -0.288662 -0.133945 -0.439755 -0.346681 -0.356664 -0.343864 -0.386069 -0.531569 -0.708422 0.240129 -0.377114 -0.347385 -0.648490 -0.662855 0.272067 0.202386 0.233152 0.187525 0.203355 0.223614 0.249408 0.210495 0.232280 0.224135 0.230542 0.275175 0.266634 0.238230 0.220997 0.258879 0.199517 0.219738 0.222163 0.218271 0.202800 0.252095 0.215613 0.00000 -8.33842109e-01 8.69322666e-01 1.19673582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1194 2.2096 3.0418 4.3159 -104.9694 -120.4129 -115.6119 -19.6115 18.2224 1.3299 8.6953 -6.7482 -1.9471 -19.6115 18.2224 1.3299 -317.8964 -21.1544 60.8907 -78.6460 -36.4400 113.0213 -83.7989 -10.6081 20.3334 3.1060 -12203.6279 -911.6410 -673.7669 -417.3064 792.1559 -150.6875 12.8433 260.6202 -8.5993 -2325.4164 -2306.2927 -256.9704 23.8098 104.9560 -15.2477 0 -1396.2168399 3.75E-9 1.805E-5 6.4647581,-5.0171041,-1.447654,-14.5807071,13.5478828,0.9887791 C01 [X(C12H23N1O1S2)] -0.8338421 0.8693227 1.1967358 @ -0.000047970 -0.000007541 0.000036220 0.000044648 -0.000026172 0.000052472 -0.000011542 0.000053375 0.000001138 -0.000032320 0.000010960 -0.000021252 0.000019745 0.000038371 -0.000051553 -0.000012865 -0.000009378 0.000006977 0.000006413 -0.000000002 0.000002005 -0.000013678 -0.000030950 0.000035211 -0.000010598 -0.000004784 0.000004494 0.000018935 0.000007217 -0.000028133 0.000004469 0.000039057 -0.000068247 0.000019795 -0.000077266 0.000024559 0.000007721 0.000000590 0.000003742 0.000016440 0.000003419 -0.000019326 -0.000002701 0.000000632 -0.000008082 0.000000881 -0.000000615 0.000000353 -0.000002483 -0.000003280 0.000017529 0.000002540 0.000005543 0.000004310 -0.000001296 -0.000001043 0.000003570 -0.000004654 -0.000002863 0.000005327 0.000004449 0.000003898 -0.000001771 -0.000000580 0.000003755 0.000002477 0.000001261 0.000002046 0.000002760 -0.000003528 0.000000857 -0.000004290 0.000005154 0.000001339 -0.000002935 -0.000008019 -0.000000617 0.000004239 0.000007161 0.000003628 0.000006478 0.000002338 -0.000001162 0.000017152 -0.000001898 -0.000001542 0.000019660 -0.000001118 0.000001711 -0.000004799 -0.000001222 -0.000001306 -0.000003370 -0.000001126 -0.000003940 -0.000002609 -0.000002895 -0.000002028 -0.000001358 -0.000003945 -0.000002469 -0.000005098 -0.000002734 0.000001836 -0.000001601 -0.000001029 0.000000469 -0.000003746 0.000003740 -0.000000124 -0.000007962 0.000003166 -0.000001065 -0.000006820 -0.000000652 -0.000000558 -0.000007720 238.26449999999988 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000168401 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.26449999999988 0 1 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26645.inp" -scrdir="/scratch/" chk=000168401-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 000168401 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 32 32 16 14 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 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000026 0.085209 0.027286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.979058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.9141881996 222 500 222 71 71 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 39 39 39 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 0 238.26449999999988 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325108 0.000000 7.362281 9.381925 0.000000 8.029909 10.269529 2.321775 0.000000 1.930169 3.132441 6.709627 7.644340 0.000000 2.837403 4.420894 5.229251 6.376057 1.540580 0.000000 3.269095 5.346468 4.343670 5.062170 2.587525 1.544719 0.000000 2.826146 2.785419 7.741544 8.938918 1.543118 2.573322 3.963381 0.000000 4.687085 6.724442 2.811355 3.831946 3.955296 2.567284 1.543381 5.138281 0.000000 5.574826 7.790764 2.458214 2.507446 5.147664 3.940567 2.560877 6.481598 1.541173 0.000000 3.035455 1.893376 9.142343 10.182304 2.541859 3.918448 5.124104 1.535665 6.454196 7.684664 0.000000 6.980445 9.145601 1.274256 1.392671 6.476075 5.121747 3.931767 7.692949 2.554790 1.539062 8.994497 0.000000 8.108162 10.412026 3.697670 1.478966 7.901482 6.832956 5.364366 9.317806 4.466560 2.944306 10.420954 2.541560 0.000000 9.381019 11.582500 2.759296 1.484107 8.937763 7.584989 6.380216 10.152707 5.018632 3.874717 11.461233 2.469384 2.530125 0.000000 8.683678 10.940024 4.547677 2.526127 8.271871 7.299520 5.863001 9.678872 5.089128 3.697307 10.754385 3.455115 1.546646 3.324788 0.000000 9.850303 12.040638 3.434591 2.517749 9.635642 8.277892 7.101345 10.835931 5.764094 4.663052 12.117961 3.321670 3.363740 1.543716 4.491572 0.000000 2.462739 3.627363 7.018941 7.710452 1.106131 2.190002 2.809250 2.185400 4.233672 5.251333 2.848158 6.646465 7.817564 9.055417 7.997092 9.879225 0.000000 3.823512 5.126840 5.190390 6.500799 2.157994 1.111120 2.177171 2.770581 2.770602 4.214903 4.239298 5.222223 7.067681 7.616718 7.382568 8.442484 2.548397 0.000000 3.004755 4.414944 5.189854 6.582228 2.168737 1.107402 2.184323 2.802498 2.828336 4.250785 4.148672 5.264866 7.180927 7.694125 7.834909 8.213856 3.093857 1.784026 0.000000 3.593360 5.627171 4.837066 5.197561 2.789372 2.180591 1.110770 4.227770 2.186344 2.800996 5.253653 4.240952 5.276938 6.578570 5.502612 7.463109 2.553637 2.550877 3.097642 0.000000 2.799474 5.063136 4.745118 5.230457 2.850450 2.176974 1.110833 4.285751 2.182279 2.790380 5.240514 4.214334 5.381487 6.591188 6.058602 7.126090 3.162623 3.091774 2.511813 1.779527 0.000000 3.810806 3.786611 7.821307 9.087633 2.170262 2.893314 4.294755 1.109209 5.322478 6.705194 2.177213 7.835797 9.519962 10.250954 9.746478 11.051012 2.468938 2.647000 3.277031 4.424892 4.851930 0.000000 3.116615 2.973644 7.608159 9.009969 2.176578 2.725527 4.205788 1.106032 5.189298 6.609949 2.172683 7.703318 9.520643 10.144121 10.023133 10.710786 3.091462 2.965424 2.500732 4.721430 4.464929 1.792460 0.000000 5.338157 7.203714 2.794264 4.058861 4.231277 2.810692 2.186297 5.240428 1.107120 2.173211 6.647834 2.788358 4.825283 5.093858 5.205004 6.028845 4.416682 2.554814 3.181054 2.546391 3.101571 5.192439 5.328796 0.000000 4.842890 6.772603 2.638910 4.109900 4.268228 2.803999 2.188458 5.281351 1.105462 2.170060 6.632765 2.757080 4.948697 5.117983 5.794293 5.617865 4.789732 3.085523 2.613278 3.105333 2.549485 5.551698 5.098061 1.764222 0.000000 5.786908 8.004000 3.232393 2.739047 5.268963 4.244016 2.801976 6.664073 2.184029 1.108529 7.790566 2.185096 2.750309 4.165254 3.065897 5.171788 5.136910 4.432315 4.796308 2.583883 3.127062 6.806597 6.965623 2.534342 3.090941 0.000000 5.301628 7.587822 3.122327 2.843570 5.273367 4.219198 2.781211 6.672945 2.176715 1.110507 7.751189 2.171472 2.984446 4.225507 4.005312 4.714672 5.436323 4.743959 4.420478 3.115664 2.548780 7.064687 6.768438 3.089437 2.533085 1.774188 0.000000 4.017084 2.437662 9.917932 11.099845 3.512934 4.749059 6.071145 2.201243 7.315027 8.619756 1.103480 9.868069 11.412526 12.333503 11.756476 12.973411 3.872531 4.945964 4.842599 6.256574 6.226444 2.575575 2.499272 7.440723 7.409835 8.770377 8.718665 0.000000 3.379111 2.478740 9.498715 10.354655 2.827091 4.308868 5.336846 2.199165 6.742538 7.867173 1.102639 9.240448 10.471743 11.682139 10.666260 12.432275 2.689973 4.565308 4.776429 5.234682 5.489387 2.534861 3.103814 6.896421 7.086257 7.817765 7.959098 1.806327 0.000000 7.210391 9.530518 3.941133 2.120683 7.178714 6.227903 4.707116 8.644762 4.052876 2.529525 9.658234 2.689996 1.102798 3.412649 2.184646 4.044963 7.096086 6.605119 6.589568 4.617321 4.562449 8.940323 8.872775 4.614950 4.571240 2.329565 2.256001 10.676575 9.699957 0.000000 8.913066 11.231878 4.370488 2.102013 8.852005 7.791045 6.316616 10.279507 5.415162 3.891881 11.356915 3.339953 1.107133 2.622560 2.183226 3.044186 8.803735 8.082111 8.065275 6.285532 6.219062 10.533609 10.441460 5.834322 5.773616 3.812985 3.741796 12.353568 11.429522 1.769267 0.000000 9.500035 11.613387 2.367481 2.098826 8.869310 7.441811 6.396082 9.971735 4.929108 4.061107 11.354651 2.551468 3.382616 1.102994 3.974517 2.176425 9.026137 7.335789 7.515693 6.643878 6.756979 9.980978 9.917840 4.801813 4.962112 4.415617 4.620074 12.166746 11.613293 4.204991 3.667180 0.000000 10.128480 12.359977 3.737657 2.109427 9.658429 8.360646 7.097883 10.913555 5.810139 4.573574 12.195614 3.311763 2.606277 1.106579 2.977937 2.193389 9.671783 8.355062 8.569864 7.150689 7.329921 10.968930 10.983814 5.821944 6.047077 4.626585 4.937390 13.095661 12.338229 3.664820 2.524308 1.792270 0.000000 9.644120 11.881666 4.761721 2.794069 9.120415 8.066065 6.694002 10.473236 5.766771 4.439875 11.613737 3.866681 2.199460 3.092178 1.104679 4.349039 8.860989 8.044234 8.570810 6.369156 6.975781 10.469473 10.786733 5.737124 6.407306 3.905683 4.860735 12.586655 11.540837 3.107073 2.551152 3.653446 2.435093 0.000000 8.083739 10.275806 4.385561 2.820719 7.497519 6.563339 5.195197 8.866526 4.511868 3.310111 9.948268 3.331778 2.198429 3.804419 1.104542 5.115680 7.154807 6.556152 7.196444 4.719199 5.539802 8.858456 9.271191 4.495237 5.352126 2.470937 3.830517 10.935954 9.818153 2.545322 3.106582 4.215206 3.623765 1.785546 0.000000 8.986402 11.243604 5.566460 3.474210 8.716369 7.890785 6.411723 10.173900 5.842480 4.433709 11.137807 4.408926 2.194422 4.261823 1.105713 5.260811 8.357436 8.050743 8.480848 5.947301 6.495239 10.284536 10.588223 6.047820 6.592669 3.706980 4.557211 12.175877 10.972628 2.526798 2.513728 5.008886 3.822221 1.788818 1.791854 0.000000 9.898961 12.138198 4.163699 2.792984 9.869169 8.604576 7.325715 11.150074 6.131114 4.879988 12.348616 3.768538 3.162219 2.204784 4.395216 1.105905 10.078073 8.883109 8.569663 7.640453 7.206633 11.442630 11.064882 6.540993 6.041985 5.315227 4.713286 13.249386 12.628066 3.739240 2.532858 3.106678 2.574405 4.368755 5.174064 4.967770 0.000000 9.308192 11.428774 3.004950 2.796109 9.134555 7.747864 6.683987 10.263295 5.333198 4.435721 11.556608 3.141878 3.844891 2.182448 5.116740 1.103083 9.490848 7.952464 7.555277 7.196300 6.672999 10.523033 10.044202 5.663584 4.995073 5.152711 4.433284 12.368547 11.955135 4.306012 3.696447 2.496404 3.103027 5.124733 5.595154 5.928915 1.793571 0.000000 10.903104 13.067708 4.198801 3.468301 10.632521 9.237454 8.113976 11.788354 6.724652 5.688301 13.106009 4.271640 4.292958 2.189618 5.242246 1.105698 10.886790 9.337681 9.144989 8.478389 8.184932 11.962504 11.631237 6.893463 6.539410 6.171893 5.802900 13.935441 13.437284 5.070022 3.884565 2.533986 2.523055 4.899235 5.901953 5.999128 1.789039 1.790078 0.000000 C12H23NOS2 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 0 238.26449999999988 AuxInfo=1/0/N:15,16,13,14,7,9,6,10,8,11,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:12.3,14.1/rA:39SSO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s5;s7;s9;s2s8;s3s4s10;s4;s4;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1194415 0.1039037 0.1019536 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= 11325 NPrTT= 54359 LenC2= 9168 LenP2D= 28013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1395.80640839612 -1395.82550370666 -0.019095310540 -1394.19294353818 1.632560168479 -1396.04137410097 -1.848430562790 -1396.08496494432 -0.043590843352 -1396.06102644228 0.023938502048 -1396.20664376226 -0.145617319989 -1396.21590193245 -0.009258170190 -1396.21665603342 -0.000754100969 -1396.21676429765 -0.000108264228 -1396.21677963577 -0.000015338122 -1396.21688365020 -0.000104014426 -1396.21683916026 0.000044489935 -1396.21688841758 -0.000049257316 -1396.21689072269 -0.000002305105 -1396.21689074416 -0.000000021474 -1396.21689077091 -0.000000026748 -1396.21689077183 -0.000000000922 -1396.21689077203 -0.000000000198 -1396.21689077209 -0.000000000063 -1396.21689077 20 1.390804010270e+03 -5.863381802558e+03 1.788446713317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924026. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.02D+02 8.08D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.78D+02 3.17D+00. 117 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.42D-01 2.01D-01. 117 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.82D-04 1.42D-03. 54 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.08D-08 7.06D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 7.30D-13 1.44D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.47D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 526 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.213 6.597 146.994 0.077 9.137 145.881 353.872 29.357 269.065 -4.458 32.939 267.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2310.500S Fri Sep 8 19:02:49 2017 -88.09182 -88.08793 -18.71889 -14.02428 -9.98802 -9.94371 -9.94305 -9.93683 -9.92765 -9.92012 -9.90521 -9.90424 -9.89962 -9.89584 -9.88931 -9.88530 -7.69087 -7.68683 -5.71562 -5.71187 -5.71065 -5.70626 -5.69813 -5.69428 -0.93295 -0.84669 -0.77360 -0.73015 -0.70457 -0.69664 -0.67354 -0.65721 -0.64477 -0.59425 -0.58453 -0.56293 -0.53961 -0.52109 -0.51124 -0.47747 -0.44903 -0.43763 -0.43375 -0.42464 -0.41530 -0.40134 -0.39219 -0.38853 -0.38130 -0.37355 -0.35757 -0.35107 -0.34887 -0.34015 -0.33612 -0.32942 -0.32373 -0.31906 -0.31520 -0.31017 -0.30621 -0.29604 -0.29205 -0.28729 -0.28447 -0.28241 -0.27134 -0.22788 -0.19746 -0.19026 -0.16760 -0.10038 -0.01351 -0.00826 0.02219 0.06782 0.07895 0.08305 0.08969 0.09374 0.09454 0.10231 0.10601 0.10756 0.11471 0.12342 0.13137 0.14163 0.14479 0.14609 0.14976 0.15612 0.15913 0.16340 0.16704 0.17168 0.17621 0.18011 0.18611 0.19028 0.19620 0.20326 0.20462 0.20787 0.21338 0.22242 0.22853 0.23818 0.24042 0.24570 0.25651 0.25872 0.26261 0.28060 0.28692 0.29041 0.29434 0.29913 0.30679 0.31369 0.31619 0.33227 0.33785 0.34404 0.34591 0.35567 0.36433 0.38202 0.38964 0.39626 0.41357 0.41933 0.42139 0.43300 0.44451 0.45332 0.45855 0.47493 0.48329 0.48641 0.49590 0.51602 0.52319 0.52552 0.52683 0.54699 0.55401 0.56563 0.58158 0.61794 0.62860 0.65459 0.68225 0.69871 0.71307 0.73960 0.77353 0.80936 0.81951 0.82715 0.84835 0.87328 0.88565 0.89264 0.91261 0.92065 0.94309 0.95000 0.95339 0.96554 0.98311 1.00227 1.01542 1.03710 1.04155 1.04605 1.06399 1.08155 1.09436 1.10349 1.11340 1.11832 1.12122 1.14938 1.15947 1.17247 1.18074 1.19511 1.20103 1.22618 1.23444 1.27982 1.30730 1.38792 1.43041 1.46425 1.54603 1.70804 5.10642 5.11563 5.13979 5.14536 5.17110 5.22907 7.30638 7.35713 22.42988 22.49409 22.50545 22.53219 22.55541 22.58654 22.61233 22.62537 22.64191 22.64823 22.68157 22.69186 31.52275 41.57559 191.51920 191.58978 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 S S O N 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 H H H H H 0.011039 0.061267 -0.288649 -0.133927 -0.439795 -0.346671 -0.356704 -0.343788 -0.386090 -0.531634 -0.708495 0.240140 -0.377184 -0.347381 -0.648514 -0.662838 0.272074 0.202385 0.233148 0.187534 0.203370 0.223611 0.249390 0.210501 0.232288 0.224159 0.230562 0.275184 0.266655 0.238252 0.221020 0.258877 0.199520 0.219745 0.222170 0.218279 0.202799 0.252091 0.215609 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 S S O N C C C C C C C C C C C C 0.011039 0.061267 -0.288649 -0.133927 -0.167721 0.088862 0.034200 0.129213 0.056700 -0.076913 -0.166657 0.240140 0.082088 0.111015 0.011681 0.007661 0.00000 8.66529966e-01 9.05641304e-01 -1.14548039e+00 2.33212963e+02 6.59669246e+00 1.46993938e+02 7.66760418e-02 9.13734047e+00 1.45881499e+02 -3.5236 -0.0023 -0.0016 0.0020 4.6879 6.8368 19.3821 25.7295 27.9506 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 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 19.1338 24.3633 27.5712 38.0777 58.2009 62.0069 77.5733 99.0202 111.6236 129.4218 136.6015 160.5474 172.9228 212.3942 217.6540 242.6081 264.0296 310.4380 327.6236 340.0275 378.8053 401.6171 418.5726 437.1044 457.9736 497.8890 535.1643 566.4093 569.2702 594.6992 625.3153 727.4283 746.7407 778.7690 786.8180 790.8519 854.1445 891.8720 901.2948 924.3537 939.7673 989.4210 1002.6043 1022.5746 1042.5602 1050.3330 1063.4225 1070.1269 1080.1720 1087.8988 1094.9321 1098.0998 1123.8749 1129.6607 1143.2943 1161.2456 1215.2664 1222.0448 1226.6632 1253.3204 1264.2155 1270.0283 1278.6054 1288.9128 1298.4860 1302.2554 1316.2836 1338.9027 1344.0274 1351.7866 1359.5135 1361.5579 1384.1271 1386.2544 1415.3074 1434.4928 1439.4355 1443.4183 1448.0253 1456.4310 1459.3472 1467.1645 1469.8478 1476.6582 1478.2131 1482.4712 1494.9460 1582.8586 2946.8282 2959.2233 2960.7524 2980.0181 2982.4891 2984.0676 2992.0389 2995.5917 2999.8260 3003.3152 3009.1514 3012.5401 3023.6243 3037.2349 3058.1378 3063.9950 3065.3774 3065.7675 3082.4282 3082.9672 3092.9783 3101.4059 3101.6887 4.7476 4.7155 8.4354 4.1014 3.3756 3.2769 3.2138 2.0495 3.4889 3.2073 2.8599 2.1093 3.1914 1.0943 1.3456 1.9332 2.6121 3.0548 4.7597 3.1113 3.0490 4.0690 4.2612 3.8412 3.3440 2.8407 2.9699 3.4565 3.1312 3.2427 4.9920 1.1090 3.0590 1.1561 1.3239 1.3019 1.6614 1.5290 2.4909 1.8348 2.1562 1.9233 3.7433 2.8638 2.1230 1.7994 2.5772 2.0615 1.8400 2.3339 1.8160 1.7685 1.2966 1.4360 1.9573 1.4334 2.8707 1.3496 1.3481 1.3998 1.2678 1.2487 1.2332 1.0811 1.1596 1.3217 1.3171 1.3785 1.2782 1.4731 1.3156 1.6088 1.2161 1.2124 2.3990 1.0885 1.0931 1.1019 1.0811 1.1192 1.0836 1.0456 1.0430 1.0969 1.0599 1.0561 1.1071 6.3830 1.0593 1.0625 1.0602 1.0614 1.0361 1.0353 1.0924 1.0661 1.0664 1.0636 1.0868 1.0972 1.0582 1.0998 1.0990 1.0967 1.1020 1.0993 1.0990 1.0992 1.1010 1.1017 1.1085 0.0010 0.0016 0.0038 0.0035 0.0067 0.0074 0.0114 0.0118 0.0256 0.0317 0.0314 0.0320 0.0562 0.0291 0.0376 0.0670 0.1073 0.1735 0.3010 0.2119 0.2578 0.3867 0.4399 0.4324 0.4132 0.4149 0.5012 0.6534 0.5979 0.6757 1.1501 0.3457 1.0050 0.4131 0.4829 0.4798 0.7142 0.7166 1.1922 0.9237 1.1219 1.1093 2.2170 1.7644 1.3596 1.1696 1.7172 1.3909 1.2649 1.6275 1.2827 1.2564 0.9649 1.0797 1.5074 1.1389 2.4979 1.1875 1.1952 1.2955 1.1938 1.1867 1.1879 1.0582 1.1520 1.3206 1.3445 1.4559 1.3604 1.5860 1.4327 1.7572 1.3727 1.3727 2.8313 1.3197 1.3344 1.3526 1.3356 1.3987 1.3596 1.3261 1.3276 1.4092 1.3645 1.3675 1.4578 9.4224 5.4195 5.4819 5.4756 5.5534 5.4299 5.4317 5.7617 5.6368 5.6542 5.6524 5.7983 5.8669 5.6998 5.9775 6.0555 6.0663 6.1012 6.0874 6.1520 6.1555 6.2054 6.2437 6.2830 2.9994 1.3571 0.2766 1.9251 1.1594 1.0744 1.6728 0.0829 1.5116 1.0164 1.1641 1.3740 0.3832 0.2398 0.6869 0.4295 1.6160 0.0851 7.2479 6.7723 4.8119 1.1501 0.8856 8.1864 2.1148 0.8937 2.6918 4.4606 3.9825 3.8282 1.0036 10.2617 1.7826 3.1580 13.2058 4.3242 4.1441 0.7249 9.6041 21.5705 7.5991 6.2471 2.7318 6.0766 4.6348 0.3773 3.9186 11.6194 6.5768 6.5693 6.4950 15.2760 1.6209 1.7823 47.7556 2.7008 29.5292 2.5891 3.9222 83.6026 16.4531 3.7130 17.8402 0.0830 13.2703 19.7458 10.0547 3.2442 3.9844 0.7970 8.2203 1.8468 6.4007 35.5962 119.9152 4.1946 8.2751 33.2003 0.8423 18.8339 0.4524 3.8617 15.1263 14.1396 11.7758 11.3486 10.2879 241.6292 13.8018 20.8346 28.0468 29.8510 27.6859 22.7848 16.9231 35.9214 27.7125 40.7730 1.6243 11.1847 24.4727 16.5827 19.5628 8.3183 60.6252 12.5264 26.8154 58.5239 47.7270 32.5678 18.5980 16 16 8 7 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 1 1 1 1 1 0.01 0.04 -0.04 -0.02 0.19 -0.08 0.05 0.00 -0.14 0.00 0.02 0.00 0.00 -0.11 0.03 0.00 -0.11 0.10 0.00 -0.08 0.04 0.00 -0.14 0.12 0.01 -0.07 0.05 -0.01 -0.05 0.03 0.00 -0.09 0.00 0.02 -0.01 -0.04 -0.04 0.01 0.11 0.02 0.05 -0.08 -0.05 0.12 0.17 0.05 -0.04 -0.11 0.00 -0.18 -0.05 0.01 -0.18 0.13 0.00 -0.06 0.15 -0.03 -0.11 0.01 0.01 -0.05 0.03 0.01 -0.28 0.16 -0.03 -0.06 0.24 0.01 -0.07 0.05 0.02 -0.06 0.05 -0.05 -0.02 0.06 0.01 -0.08 0.05 0.00 -0.10 0.08 0.03 -0.18 -0.14 -0.05 -0.05 0.13 -0.05 -0.02 0.13 0.04 0.10 -0.14 -0.01 0.11 -0.04 -0.04 0.18 0.14 -0.04 0.15 0.15 -0.08 0.11 0.25 0.03 -0.09 -0.05 0.07 -0.10 -0.16 0.06 -0.01 -0.17 0.06 0.09 -0.09 0.08 -0.02 0.12 -0.01 0.02 -0.10 -0.02 0.01 0.02 -0.03 -0.04 -0.05 -0.02 -0.02 -0.07 -0.01 0.01 -0.16 -0.04 -0.07 0.07 -0.01 0.01 -0.13 -0.02 0.02 -0.14 -0.03 -0.08 0.13 -0.02 0.01 -0.07 -0.03 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