Gaussian 09 GINC-KIMIK2099 CBGUSER 000006295 EM64L-G09RevD.01 14-Apr-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 287.0985999999998 0 1 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14598.inp" -scrdir="/scratch/" chk=000006295.chk nprocshared=8 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 000006295 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 35 35 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 6 4 5 6 21 7 9 8 10 22 13 23 14 24 15 25 16 26 13 15 17 14 16 18 27 28 29 30 19 31 32 20 33 34 35 36 37 38 39 40 1.7947 1.7947 1.4914 1.5414 1.5681 1.1021 1.395 1.3949 1.3707 1.3706 1.0927 1.3948 1.0847 1.3949 1.0839 1.3949 1.0868 1.395 1.085 1.3946 1.3949 1.4914 1.3948 1.3949 1.4913 1.0869 1.0868 1.0868 1.0868 1.5265 1.0973 1.0973 1.5265 1.0972 1.0972 1.0953 1.0945 1.0953 1.0952 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 7 3 3 8 1 1 1 2 2 3 4 4 13 5 5 14 4 4 15 5 5 16 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 11 11 11 19 19 31 12 12 12 20 20 33 17 17 17 35 35 36 18 18 18 38 38 39 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 21 6 21 21 7 9 9 8 10 10 2 3 22 3 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 17 17 16 18 18 11 27 27 12 28 28 11 29 29 12 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.3144 115.1008 106.0862 112.2115 106.8328 104.5165 120.0182 119.9823 119.9995 118.2119 118.1693 123.6187 107.431 110.6342 107.5948 112.5542 105.4977 112.7917 119.9976 122.4315 117.5638 118.1903 122.9446 118.8577 119.9929 120.8565 119.1505 118.1823 122.3608 119.4568 120.0062 119.995 119.9988 120.0006 119.9933 120.0061 120.0031 119.3049 120.6914 120.0033 119.2946 120.7014 120.0008 119.2944 120.7048 120.0047 119.287 120.7082 112.3628 109.9511 109.9498 109.3607 109.3647 105.6273 112.3623 109.9518 109.9475 109.3636 109.3645 105.627 111.1963 110.1868 111.1981 108.1178 107.9048 108.1178 111.1947 110.1884 111.1899 108.1189 107.9129 108.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 21 21 4 4 6 6 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 9 7 9 7 9 8 10 8 10 8 10 1 2 22 1 2 22 1 2 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 11 27 11 27 12 28 12 28 11 29 11 29 12 30 12 30 7 27 7 27 9 29 9 29 19 31 32 19 31 32 8 28 8 28 10 30 10 30 20 33 34 20 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 94.5642 -85.4466 -34.5505 145.4387 -149.5853 30.404 -62.5841 117.4129 68.0461 -111.9569 -177.9747 2.0224 -59.236 -179.4343 61.3338 172.0932 51.8949 -67.3371 56.6997 -63.4986 177.2695 -179.9926 -0.9792 0.0182 179.0316 -179.9965 0.1142 -0.0073 -179.8965 -179.9953 -0.9928 0.0078 179.0103 179.9956 0.0342 -0.0075 -179.9689 -0.0179 179.6839 -179.0786 0.6232 -0.0035 179.6832 -179.0478 0.639 -0.0038 -179.8813 179.8873 0.0098 0.0029 -179.8929 179.9656 0.0698 0.0068 -179.6908 -179.9531 0.3493 0.0041 179.8798 179.964 -0.1603 -90.0385 32.0146 147.9041 90.0016 -147.9453 -32.0558 -0.0006 -179.6828 -179.9563 0.3615 0.0009 179.8952 179.9566 -0.1492 -90.0444 32.0125 147.9005 90.0 -147.9432 -32.0551 -60.1365 179.9992 60.1337 177.4757 57.6114 -62.2541 62.2525 -57.6118 -177.4773 -60.1353 179.999 60.1386 177.4745 57.6088 -62.2517 62.2502 -57.6155 -177.476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 12163 LenP2D= 37642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.34D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00326 0.00415 0.00416 0.00516 0.00886 0.00899 0.01572 0.01618 0.01665 0.01705 0.02058 0.02085 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02171 0.02175 0.02245 0.02255 0.02321 0.02358 0.04225 0.04237 0.04843 0.05408 0.05523 0.05535 0.05560 0.05564 0.05592 0.05593 0.06204 0.06525 0.07352 0.09322 0.09383 0.12832 0.12847 0.14251 0.15895 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16012 0.16031 0.16106 0.16134 0.17287 0.20129 0.20315 0.21887 0.21993 0.22029 0.22094 0.22963 0.23073 0.23690 0.24406 0.24828 0.24993 0.25135 0.25835 0.26120 0.26144 0.27055 0.28546 0.29729 0.29906 0.30123 0.33295 0.33474 0.33806 0.33896 0.33983 0.33987 0.33992 0.34136 0.34204 0.34209 0.34218 0.34273 0.34299 0.34687 0.35036 0.35179 0.35184 0.35190 0.35192 0.35381 0.35476 0.35713 0.36280 0.42121 0.42439 0.42961 0.43827 0.45734 0.46295 0.46483 0.46577 0.47330 0.47750 0.50177 0.54797 RFO step: Lambda=-1.75361751D-08. 1 2 3 0.00139044 0.00000111 0.00000000 0.00000072 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.54895 3.54453 2.90362 2.91276 2.91351 2.09101 2.67843 2.67706 2.67840 2.67598 2.07384 2.66698 2.07215 2.66599 2.07099 2.66543 2.07321 2.66655 2.07210 2.67913 2.68024 2.87628 2.68090 2.67989 2.87633 2.07342 2.07355 2.07337 2.07330 2.93476 2.09168 2.09167 2.93482 2.09169 2.09185 2.08830 2.08919 2.08839 2.08824 2.08916 2.08818 1.94630 1.97041 1.88173 1.92775 1.87974 1.85261 2.15369 2.06783 2.06079 2.12175 2.09481 2.06662 1.88715 1.94410 1.84945 1.93906 1.83381 2.00278 2.10819 2.10408 2.07051 2.10540 2.09472 2.08262 2.11260 2.08282 2.08777 2.10852 2.08517 2.08947 2.05530 2.11428 2.11328 2.05760 2.11336 2.11183 2.11657 2.08451 2.08207 2.11537 2.08641 2.08134 2.11289 2.08652 2.08373 2.11278 2.08739 2.08302 1.96049 1.91726 1.91692 1.90187 1.90134 1.86330 1.95938 1.91745 1.91770 1.90212 1.90089 1.86373 1.93525 1.93581 1.93530 1.88846 1.87860 1.88844 1.93539 1.93518 1.93542 1.88857 1.87843 1.88888 1.54904 -1.54679 -0.63338 2.55397 -2.67410 0.51325 -0.90388 2.23455 1.30213 -1.84262 -2.96512 0.17332 -0.97042 -3.07554 1.13075 3.12030 1.01518 -1.06171 1.08743 -1.01769 -3.09457 -3.09559 0.07678 0.00042 -3.11039 3.09425 -0.04993 -0.00405 3.13495 -3.13254 0.04146 0.01216 -3.09703 3.14021 0.00549 -0.00444 -3.13916 0.00541 -3.12611 3.11680 -0.01472 -0.00900 -3.13753 3.10041 -0.02812 0.00196 3.13388 -3.13703 -0.00512 -0.00669 3.13518 3.12802 -0.01329 -0.00739 3.12415 3.10699 -0.04466 0.00374 -3.12819 -3.11066 0.04060 -1.56640 0.55345 2.59785 1.54707 -2.61626 -0.57186 -0.00211 3.12646 3.10916 -0.04546 0.00988 -3.13199 -3.10141 0.03990 -1.57988 0.53966 2.58515 1.53044 -2.63320 -0.58771 -1.04189 -3.14052 1.04402 3.11267 1.01403 -1.08461 1.08594 -1.01270 -3.11134 -1.04426 3.14047 1.04160 3.11063 1.01217 -1.08670 1.08350 -1.01496 -3.11383 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00004 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00069 0.00079 0.00072 0.00082 0.00065 0.00075 0.00018 0.00009 0.00016 0.00008 0.00025 0.00017 -0.00007 -0.00008 -0.00014 0.00008 0.00007 0.00001 -0.00003 -0.00004 -0.00010 0.00027 0.00033 0.00017 0.00023 -0.00027 -0.00021 -0.00018 -0.00012 -0.00029 -0.00032 -0.00021 -0.00023 0.00025 0.00027 0.00017 0.00019 -0.00002 -0.00004 -0.00008 -0.00011 0.00007 0.00002 0.00009 0.00005 0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00012 -0.00010 -0.00017 -0.00014 0.00011 0.00014 0.00016 0.00019 -0.00145 -0.00146 -0.00144 -0.00150 -0.00150 -0.00148 0.00011 0.00015 0.00021 0.00026 -0.00014 -0.00010 -0.00025 -0.00021 -0.00229 -0.00224 -0.00234 -0.00218 -0.00213 -0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00025 0.00026 0.00028 0.00025 0.00026 0.00027 0.00027 0.00028 0.00029 3.54893 3.54435 2.90368 2.91269 2.91344 2.09100 2.67837 2.67707 2.67840 2.67599 2.07385 2.66700 2.07213 2.66596 2.07099 2.66540 2.07321 2.66652 2.07210 2.67910 2.68026 2.87627 2.68090 2.67988 2.87633 2.07342 2.07354 2.07337 2.07329 2.93473 2.09166 2.09167 2.93475 2.09167 2.09185 2.08830 2.08918 2.08838 2.08824 2.08916 2.08818 1.94612 1.97048 1.88172 1.92780 1.87979 1.85264 2.15366 2.06781 2.06084 2.12177 2.09485 2.06656 1.88721 1.94410 1.84941 1.93897 1.83392 2.00275 2.10816 2.10408 2.07054 2.10543 2.09473 2.08258 2.11257 2.08283 2.08779 2.10856 2.08515 2.08946 2.05531 2.11430 2.11325 2.05757 2.11344 2.11178 2.11657 2.08451 2.08206 2.11539 2.08639 2.08134 2.11289 2.08651 2.08374 2.11279 2.08734 2.08306 1.96046 1.91727 1.91695 1.90188 1.90132 1.86329 1.95945 1.91740 1.91766 1.90215 1.90091 1.86369 1.93526 1.93581 1.93530 1.88845 1.87860 1.88844 1.93545 1.93520 1.93544 1.88853 1.87840 1.88885 1.54974 -1.54600 -0.63266 2.55478 -2.67344 0.51400 -0.90371 2.23465 1.30229 -1.84254 -2.96487 0.17349 -0.97049 -3.07562 1.13062 3.12038 1.01525 -1.06170 1.08741 -1.01772 -3.09467 -3.09533 0.07711 0.00058 -3.11016 3.09398 -0.05015 -0.00423 3.13483 -3.13283 0.04114 0.01195 -3.09726 3.14047 0.00576 -0.00426 -3.13897 0.00539 -3.12615 3.11672 -0.01483 -0.00893 -3.13751 3.10050 -0.02807 0.00200 3.13389 -3.13706 -0.00517 -0.00669 3.13515 3.12800 -0.01335 -0.00751 3.12405 3.10682 -0.04480 0.00385 -3.12805 -3.11050 0.04078 -1.56786 0.55199 2.59641 1.54557 -2.61777 -0.57334 -0.00200 3.12661 3.10937 -0.04520 0.00974 -3.13209 -3.10166 0.03969 -1.58217 0.53742 2.58281 1.52826 -2.63533 -0.58994 -1.04189 -3.14052 1.04402 3.11267 1.01403 -1.08461 1.08594 -1.01269 -3.11134 -1.04401 3.14073 1.04188 3.11088 1.01243 -1.08643 1.08377 -1.01469 -3.11354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006558 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.104672e-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 R41 1 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 6 4 5 6 21 7 9 8 10 22 13 23 14 24 15 25 16 26 13 15 17 14 16 18 27 28 29 30 19 31 32 20 33 34 35 36 37 38 39 40 1.878 1.8757 1.5365 1.5414 1.5418 1.1065 1.4174 1.4166 1.4173 1.4161 1.0974 1.4113 1.0965 1.4108 1.0959 1.4105 1.0971 1.4111 1.0965 1.4177 1.4183 1.5221 1.4187 1.4181 1.5221 1.0972 1.0973 1.0972 1.0971 1.553 1.1069 1.1069 1.553 1.1069 1.107 1.1051 1.1056 1.1051 1.1051 1.1055 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 3 3 8 1 1 1 2 2 3 4 4 13 5 5 14 4 4 15 5 5 16 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 11 11 11 19 19 31 12 12 12 20 20 33 17 17 17 35 35 36 18 18 18 38 38 39 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 21 6 21 21 7 9 9 8 10 10 2 3 22 3 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 17 17 16 18 18 11 27 27 12 28 28 11 29 29 12 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.5146 112.8964 107.815 110.4518 107.701 106.147 123.3975 118.478 118.0746 121.5672 120.0239 118.4087 108.126 111.3885 105.9659 111.1001 105.0695 114.7511 120.7905 120.5549 118.6317 120.6306 120.0185 119.3252 121.043 119.3366 119.6202 120.8092 119.4717 119.7179 117.7601 121.1393 121.0818 117.8916 121.0864 120.9987 121.2703 119.4335 119.2937 121.2017 119.5423 119.2518 121.06 119.5487 119.3891 121.0533 119.5986 119.3481 112.3278 109.8511 109.8316 108.9693 108.9386 106.7591 112.2642 109.8616 109.8759 108.9832 108.9127 106.7839 110.8814 110.9136 110.8847 108.201 107.636 108.1996 110.8899 110.8778 110.8916 108.2074 107.6259 108.225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 21 21 4 4 6 6 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 9 7 9 7 9 8 10 8 10 8 10 1 2 22 1 2 22 1 2 22 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 11 27 11 27 12 28 12 28 11 29 11 29 12 30 12 30 7 27 7 27 9 29 9 29 19 31 32 19 31 32 8 28 8 28 10 30 10 30 20 33 34 20 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 88.7537 -88.6247 -36.2901 146.3315 -153.2145 29.4071 -51.7887 128.0305 74.6064 -105.5744 -169.8889 9.9303 -55.601 -176.2157 64.7875 178.7801 58.1655 -60.8314 62.3054 -58.3092 -177.3061 -177.3644 4.3993 0.0239 -178.2123 177.2875 -2.8611 -0.232 179.6194 -179.4811 2.3755 0.6969 -177.4465 179.9209 0.3144 -0.2543 -179.8607 0.3101 -179.1129 178.5797 -0.8433 -0.5158 -179.7671 177.6404 -1.6109 0.1122 179.5578 -179.7388 -0.2932 -0.3833 179.6328 179.2222 -0.7617 -0.4234 179.0004 178.0175 -2.5587 0.2143 -179.2322 -178.2275 2.326 -89.7484 31.7103 148.8458 88.6406 -149.9007 -32.7652 -0.1207 179.1328 178.1417 -2.6048 0.5663 -179.4497 -177.6978 2.2862 -90.5205 30.9203 148.1184 87.6879 -150.8713 -33.6732 -59.6958 -179.9388 59.8178 178.3427 58.0997 -62.1437 62.2196 -58.0234 -178.2668 -59.8317 179.9354 59.6793 178.2259 57.993 -62.2632 62.0798 -58.1531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0985999999998 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893314 0.000000 2.768216 2.799728 0.000000 3.217346 4.170708 1.491435 0.000000 4.165452 3.150364 1.541371 2.504278 0.000000 1.794652 1.794673 1.568067 2.582130 2.581089 0.000000 3.447239 4.712654 2.500433 1.395016 3.370052 2.966191 0.000000 4.852506 3.790187 2.500409 3.050366 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7.646331 5.753857 6.049589 5.022725 7.977887 4.168455 7.266855 3.076725 8.902080 3.105361 2.544163 8.645433 9.223236 0.000000 8.749794 10.407756 7.718732 6.232719 8.090361 8.628106 5.663958 7.781443 5.656615 9.069410 3.512396 9.462362 4.364857 8.513078 4.356168 9.697381 2.204500 10.468487 1.105552 11.755532 8.192143 8.545300 6.426886 7.165898 6.425157 9.515642 4.290724 8.527584 4.274988 10.547969 2.518732 2.517769 10.104704 10.832669 1.790718 0.000000 7.739582 9.110011 6.516315 5.112033 6.730322 7.362046 4.395524 6.232266 4.854165 7.797586 2.821943 7.980752 3.224621 6.924552 3.825774 8.354698 2.203812 8.976925 1.105126 10.187321 7.161585 7.147279 5.034332 5.542000 5.742223 8.381926 3.106297 6.858632 4.148787 9.277774 2.544204 3.105124 8.586724 9.450335 1.783962 1.790736 0.000000 8.651080 6.053687 6.516458 7.622065 5.101513 6.819404 8.239653 4.870718 8.299296 4.368664 9.945184 2.820951 9.378708 3.845837 9.428801 3.194400 11.259884 2.203853 11.207432 1.105051 6.814583 6.792745 8.040164 5.775247 8.116894 4.996037 9.985658 4.182703 10.066672 3.049477 11.866822 11.902371 3.105548 2.543042 10.765880 12.258508 10.727682 0.000000 9.999922 7.602227 7.726595 8.617970 6.223749 8.127647 9.084551 5.666205 9.243286 5.647271 10.620360 3.511462 10.074049 4.368336 10.214468 4.347790 11.803257 2.204065 11.522606 1.105537 8.143743 7.962947 8.889954 6.442862 9.145927 6.409724 10.588115 4.297174 10.822503 4.259879 12.414677 12.506835 2.517752 2.517719 11.054290 12.511795 10.950664 1.790752 0.000000 8.577087 6.263400 6.519820 7.425272 5.099149 6.712101 7.745283 4.400148 8.254898 4.837541 9.518523 2.819777 8.800205 3.232123 9.249044 3.811481 10.752622 2.203850 10.600159 1.105018 7.086436 6.409275 7.409091 5.057951 8.305156 5.715745 9.240472 3.123369 9.989923 4.126450 11.255645 11.523314 2.545280 3.104978 10.273364 11.617724 9.972196 1.783733 1.790924 0.000000 0.3226739 0.1729217 0.1232122 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= 247 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 12072 LenP2D= 37225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1616.51204185293 -1616.64044867054 -0.128406817609 -1616.87630656759 -0.235857897049 -1616.87552734619 0.000779221392 -1616.88459923999 -0.009071893795 -1616.88506706289 -0.000467822906 -1616.88511400511 -0.000046942217 -1616.88511737053 -0.000003365421 -1616.88504349137 0.000073879158 -1616.88504445643 -0.000000965059 -1616.88504425683 0.000000199601 -1616.88504457075 -0.000000313921 -1616.88504457741 -0.000000006653 -1616.88504457786 -0.000000000456 -1616.88504457795 -0.000000000089 -1616.88504457795 0.000000000005 -1616.88504458 16 1.611920058957e+03 -7.286827176548e+03 2.316677781405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 2818572288 MDV= 2277263611 LenX= 2277263611 LenY= 2277197634 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38292545e-02 1.22824026e+00 -8.74126952e-02 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 17 17 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 1 1 1 1 1 1 1 1 1 -0.027907350 -0.018333293 0.004305571 0.030671270 -0.009398634 0.004844443 0.020938195 -0.017383289 0.010171637 0.003754907 -0.010580395 -0.009755994 -0.048345279 -0.041923791 0.002196391 -0.004883353 0.035142408 -0.002033536 -0.006047693 0.005959078 -0.009583741 0.011995632 0.016519728 -0.023260484 -0.000788160 0.002985049 0.008249438 0.019948463 0.006633963 0.018523503 -0.014147997 0.003425866 -0.000946006 0.008315337 0.011347724 0.000920656 0.003874951 -0.002234358 -0.007463857 -0.004701652 0.000001080 -0.011382948 0.005428809 0.000818323 0.008169326 0.002553513 -0.003325418 0.010834508 -0.011112597 -0.000443103 0.000513705 0.004117858 0.010082863 0.001361836 -0.002048143 0.005816657 -0.001169904 0.005861828 -0.000050071 -0.001786600 0.002980530 -0.003175390 0.003409155 -0.001297423 0.001359165 -0.003164238 0.004395271 -0.005772387 -0.003987862 -0.007350499 -0.001481402 -0.003262575 0.004653978 -0.002282902 0.005080978 -0.003257380 -0.005028859 0.004156573 -0.005060772 0.000863463 -0.004803729 0.002859178 0.004964194 -0.004635018 -0.004573044 0.002948364 0.004299559 0.005324617 0.002853330 0.003957323 -0.003410805 -0.001934925 -0.005321627 -0.003093371 0.000536375 0.005810833 -0.000947657 0.004558196 -0.004774382 0.002260837 0.001973946 0.005925394 0.003676576 0.003042402 0.004115774 -0.005784269 0.005051167 -0.000958736 0.003441002 0.000957872 -0.005230082 0.001807466 -0.005087026 0.003413497 0.006767325 0.003525095 -0.001163274 -0.000870098 -0.002931065 -0.005575508 0.048345279 0.010302252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1616.90707709384 -1616.90708827918 -0.000011185340 -1616.90708827497 0.000000004209 -1616.90708829539 -0.000000020414 -1616.90708829817 -0.000000002780 -1616.90708829883 -0.000000000664 -1616.90708829881 0.000000000015 -1616.90708829893 -0.000000000116 -1616.90708830 8 1.610503863895e+03 -7.222307249229e+03 2.285264010063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 2818572288 MDV= 2277263611 LenX= 2277263611 LenY= 2277197634 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698944 -100.697798 -10.016796 -9.939070 -9.921952 -9.920939 -9.914939 -9.914459 -9.909262 -9.907371 -9.907347 -9.907079 -9.905740 -9.905419 -9.905258 -9.905000 -9.901543 -9.901485 -9.887593 -9.887114 -9.177777 -9.176599 -7.003831 -7.002615 -6.989752 -6.989544 -6.988657 -6.988364 -0.820675 -0.785374 -0.780001 -0.737997 -0.736662 -0.712324 -0.688517 -0.677996 -0.675546 -0.652646 -0.632319 -0.581329 -0.569977 -0.559769 -0.547621 -0.540712 -0.519858 -0.512021 -0.460395 -0.458359 -0.434565 -0.422026 -0.416031 -0.411842 -0.401942 -0.394147 -0.391671 -0.379101 -0.376383 -0.375140 -0.373262 -0.369028 -0.362022 -0.346965 -0.345329 -0.333870 -0.325802 -0.311466 -0.309299 -0.307631 -0.304516 -0.296739 -0.291592 -0.291433 -0.288883 -0.277634 -0.267888 -0.258730 -0.254099 -0.227970 -0.227080 -0.222138 -0.207343 -0.059452 -0.044449 -0.038566 -0.037694 -0.033418 -0.015121 0.072820 0.080319 0.085226 0.088668 0.091151 0.098361 0.101715 0.106748 0.107928 0.120988 0.132986 0.140798 0.143303 0.144862 0.148646 0.153443 0.158295 0.160146 0.162739 0.168633 0.171854 0.175681 0.177556 0.179564 0.187664 0.199404 0.200221 0.210599 0.212618 0.216356 0.220317 0.230766 0.236789 0.248315 0.258916 0.261533 0.267289 0.269392 0.271486 0.278330 0.279705 0.291216 0.298021 0.311315 0.314424 0.325932 0.327962 0.339358 0.340231 0.347106 0.350678 0.355228 0.362461 0.371022 0.374950 0.378099 0.383832 0.385630 0.391459 0.397650 0.402568 0.412089 0.414421 0.422986 0.426331 0.429153 0.437645 0.440870 0.443771 0.450949 0.461148 0.464870 0.466492 0.498392 0.509327 0.516365 0.529851 0.537164 0.546715 0.552684 0.561852 0.583754 0.596488 0.606714 0.619130 0.629241 0.632519 0.636132 0.654715 0.668944 0.683390 0.696586 0.716634 0.718610 0.730093 0.758706 0.764513 0.775981 0.779026 0.794976 0.804282 0.846999 0.864669 0.878635 0.891083 0.910798 0.918764 0.949698 0.955057 0.958757 0.971337 0.977964 0.998855 1.007954 1.016582 1.037468 1.045265 1.059605 1.061400 1.078013 1.079262 1.087837 1.091067 1.106498 1.113800 1.115633 1.118586 1.124551 1.127674 1.143951 1.194868 1.216477 1.241236 1.268771 1.342806 1.351035 1.380617 1.423806 1.445204 1.494336 1.508191 5.887177 5.902293 5.905953 5.917923 5.931417 5.948748 8.673831 8.758437 22.300375 22.383056 22.489716 22.537559 22.548527 22.577074 22.579289 22.589270 22.603631 22.640080 22.654222 22.665163 22.673280 22.695231 22.726632 22.729076 22.782927 22.804240 217.555661 217.641650 137.016943 137.016980 15.959335 15.956051 15.955148 15.955174 15.955829 15.955792 15.954229 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74385 1.22400 0.97449 1.01144 1.08874 0.91615 1.79051 1.79377 1.80278 0.22855 0.22822 0.22747 0.76450 0.80679 0.92214 0.70108 0.78940 0.95997 0.74385 1.22400 0.97460 1.01106 1.08994 0.91548 1.78687 1.79800 1.80219 0.22891 0.22786 0.22751 0.71738 0.86110 0.91464 0.63736 0.87297 0.94707 1.17429 0.81390 0.71818 0.67123 0.87923 0.84664 0.91522 0.10591 0.02575 0.20479 1.17439 0.81394 0.75138 0.42059 0.85249 0.81023 0.91747 -0.07284 0.11010 -0.28674 1.17440 0.81393 0.75175 0.40821 0.85541 0.83140 0.89184 -0.05762 0.01331 -0.21428 1.17472 0.81378 0.72843 0.91568 0.68871 0.79363 0.97613 0.13551 0.15073 0.27324 1.17436 0.81399 0.74951 0.55197 0.88380 0.81834 0.91726 0.12224 0.19435 0.13742 1.17437 0.81396 0.75044 0.55852 0.89211 0.83449 0.89070 0.15080 0.13829 0.17310 1.17439 0.81401 0.75164 0.55805 0.88094 0.80806 0.92462 0.13973 0.19671 0.17336 1.17440 0.81400 0.75244 0.56133 0.87160 0.84350 0.89577 0.12377 0.20047 0.19717 1.17443 0.81399 0.75824 0.40137 0.86141 0.79935 0.90963 -0.06565 0.09333 -0.23715 1.17444 0.81399 0.75867 0.40196 0.86598 0.82157 0.88121 -0.06715 0.01356 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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 Cl Cl 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 H H H H H H H H H 0.026149 0.019211 -0.355156 0.508999 0.531658 -0.650556 -0.363238 -0.376771 -0.421510 -0.434435 0.491046 0.498632 -0.436136 -0.418964 -0.406175 -0.403930 -0.533779 -0.534303 -0.672106 -0.670758 0.264397 0.323457 0.222129 0.240936 0.227950 0.233828 0.231450 0.230712 0.231023 0.232021 0.210006 0.210035 0.209332 0.209371 0.223045 0.217208 0.221934 0.223818 0.216766 0.222705 0.00000 -3.62628372e-02 1.37120733e+00 -1.06478234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0922 3.4853 -0.2706 3.4970 -122.0438 -146.1446 -123.2338 0.2150 2.4562 -1.3020 8.4302 -15.6705 7.2403 0.2150 2.4562 -1.3020 -18.0275 188.0906 10.1650 0.0424 98.5245 9.7863 -8.2605 41.3551 0.1951 -8.3900 -7268.5738 -3849.0181 -659.9836 38.0681 42.3249 78.8953 14.0595 -13.3887 28.7653 -1839.0379 -1328.4581 -713.5607 6.9933 -21.9496 11.3750 0 -1616.9070883 5.022E-9 1.051E-5 6.2676796,-11.6506477,5.3829681,0.1598822,1.826095,-0.9679987 C01 [X(C18H20Cl2)] -0.0362628 1.3712073 -0.1064782 @ -0.000000758 -0.000002343 0.000011976 -0.000019594 0.000015056 0.000011032 0.000021919 -0.000033758 -0.000007212 -0.000030827 0.000033601 -0.000016346 -0.000001101 0.000004403 0.000015690 0.000029282 0.000020164 0.000016751 0.000025238 -0.000021951 0.000015109 0.000010385 0.000007454 -0.000001738 0.000007998 0.000006145 0.000016098 -0.000005327 0.000006075 -0.000012883 0.000005138 -0.000005274 -0.000012301 0.000006885 -0.000002575 0.000002188 -0.000020041 0.000004316 0.000016783 -0.000018396 -0.000009921 0.000000499 0.000011182 0.000009520 0.000004624 0.000005132 0.000014848 -0.000015663 0.000005796 -0.000007784 0.000003316 0.000002368 -0.000004352 -0.000013682 0.000002829 -0.000002359 0.000002895 -0.000010041 0.000003335 -0.000002044 -0.000006280 0.000001332 0.000004068 -0.000008757 -0.000005667 0.000003254 -0.000006117 -0.000008886 0.000014664 0.000002312 -0.000006789 -0.000000119 0.000000064 0.000005017 -0.000000839 0.000005609 0.000004543 -0.000001509 -0.000001251 -0.000006299 0.000007639 -0.000002023 -0.000008458 -0.000004747 0.000002491 0.000000279 -0.000000047 -0.000003221 0.000001749 -0.000005256 0.000001947 0.000002297 0.000007835 -0.000001020 -0.000000454 -0.000002144 -0.000000249 -0.000005920 -0.000007461 -0.000003719 0.000004858 -0.000015900 -0.000003641 -0.000001176 -0.000006561 0.000003059 -0.000004865 -0.000001160 -0.000005050 -0.000004983 0.000001654 -0.000000768 0.000004849 -0.000010966 -0.000003383 -0.000005087 -0.000012287 0.000001930 -0.000000939 -0.000005210 287.0985999999998 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000006295 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0985999999998 0 1 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4645.inp" -scrdir="/scratch/" chk=000006295-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 000006295 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 35 35 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000027 0.116830 0.027079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.477376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.6322902164 256 584 256 81 81 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0985999999998 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039239 0.000000 2.831240 2.824424 0.000000 3.200366 4.234633 1.536529 0.000000 4.223742 3.174142 1.541366 2.544380 0.000000 1.878025 1.875684 1.541766 2.565411 2.532507 0.000000 3.457680 4.874030 2.601420 1.417365 3.418854 3.035533 0.000000 4.986220 4.020060 2.583022 3.077448 1.417347 3.253164 3.425038 0.000000 4.161971 5.293274 2.538424 1.416641 3.351791 3.797134 2.430168 3.995608 0.000000 5.131937 3.493585 2.562285 3.690718 1.416066 3.509639 4.754302 2.433898 4.153931 0.000000 5.287211 7.045533 4.407518 2.872784 5.142480 5.250781 2.465555 5.199008 2.462801 6.227409 0.000000 6.982695 5.147448 4.409154 5.183443 2.867897 5.154372 5.804791 2.465084 5.733374 2.463074 7.240468 0.000000 4.542298 6.270466 3.890549 2.459403 4.636201 4.417312 1.411307 4.512569 2.806768 5.912259 1.417736 6.801624 0.000000 6.327688 4.917973 3.879205 4.416112 2.456979 4.523951 4.749975 1.410782 5.159245 2.810064 6.312020 1.418673 5.706923 0.000000 5.101358 6.602082 3.849725 2.461129 4.586352 4.972410 2.811364 4.957781 1.410484 5.440614 1.418324 6.738507 2.427915 6.049345 0.000000 6.446047 4.505404 3.866893 4.861784 2.458300 4.715473 5.780298 2.813325 5.279474 1.411078 7.178049 1.418137 6.863808 2.430238 6.446266 0.000000 6.650672 8.554456 5.928476 4.394475 6.601798 6.740506 3.862863 6.543035 3.860470 7.657199 1.522062 8.502749 2.560941 7.548890 2.560723 8.527073 0.000000 8.467587 6.451717 5.930613 6.668946 4.389492 6.618471 7.221148 3.862161 7.159545 3.860039 8.556172 1.522092 8.141330 2.561108 8.084026 2.559541 9.728572 0.000000 7.793460 9.334104 6.635025 5.165500 6.984904 7.574472 4.639396 6.694644 4.631279 7.974740 2.554313 8.410571 3.408233 7.461744 3.397995 8.622027 1.553006 9.464476 0.000000 8.895172 6.521146 6.643892 7.577012 5.155934 7.023742 8.065706 4.643318 8.250959 4.619688 9.682410 2.553415 9.106767 3.414116 9.268504 3.387176 10.918018 1.553040 10.735578 0.000000 2.980449 2.934626 1.106515 2.150727 2.153445 2.133142 3.433068 3.455315 2.622995 2.599513 4.849177 4.852979 4.587189 4.606605 4.018984 4.006851 6.343632 6.346658 7.131107 7.074087 0.000000 2.421808 2.406842 2.235662 2.924038 2.850729 1.097431 2.909693 3.073724 4.308669 4.007984 5.336605 5.163775 4.272242 4.305598 5.324576 5.018797 6.763752 6.558356 7.507289 6.878545 3.093608 0.000000 3.278446 4.532204 2.842077 2.188949 3.550092 2.752402 1.096533 3.358555 3.433805 4.953477 3.445231 5.821680 2.162699 4.663733 3.907328 5.916005 4.723068 7.201901 5.439603 7.864613 3.814814 2.258967 0.000000 4.787765 4.376312 2.796741 2.870769 2.182680 3.246899 2.751904 1.095923 3.940693 3.432099 4.648032 3.449351 3.761185 2.169288 4.699483 3.908614 5.931834 4.729603 6.101605 5.457583 3.837143 2.795975 2.528750 0.000000 4.510078 5.289120 2.716158 2.175641 3.403223 4.095227 3.426576 4.314781 1.097098 3.834714 3.451047 5.660731 3.903823 5.356050 2.173185 4.974421 4.732832 7.058333 5.434664 8.169182 2.380443 4.800217 4.346814 4.520272 0.000000 5.032632 3.435554 2.753127 3.960343 2.176104 3.667499 5.195142 3.429543 4.240061 1.096506 6.541076 3.451381 6.347130 3.906528 5.592636 2.174283 7.982899 4.732427 8.434405 5.415805 2.331817 4.405633 5.475477 4.342594 3.690025 0.000000 5.105065 6.919525 4.770939 3.447254 5.455860 5.067739 2.171993 5.135179 3.903859 6.792718 2.176247 7.471309 1.097206 6.262055 3.425165 7.676635 2.763851 8.746955 3.488455 9.646999 5.549370 4.723567 2.475973 4.229762 5.000904 7.297519 0.000000 7.044453 5.759378 4.754417 5.099428 3.446328 5.282820 5.171008 2.172757 5.869949 3.907286 6.662644 2.176693 5.982942 1.097277 6.593441 3.426725 7.774336 2.762998 7.528577 3.498997 5.577878 4.875145 4.987216 2.488701 6.191839 5.003771 6.376293 0.000000 5.975241 7.449552 4.710518 3.448893 5.378114 5.915097 3.908469 5.820163 2.172480 6.045626 2.177793 7.365413 3.425707 6.809211 1.097182 6.997508 2.764841 8.648198 3.470233 9.915234 4.696265 6.351788 5.004402 5.661130 2.493818 6.094262 4.336964 7.370782 0.000000 7.230949 5.117782 4.735242 5.777703 3.447143 5.571163 6.789574 3.910414 6.058617 2.173520 8.078323 2.177147 7.858493 3.427356 7.235032 1.097142 9.409262 2.762187 9.488266 3.451437 4.677798 5.966967 6.964432 5.005612 5.596028 2.496582 8.709201 4.337330 7.681037 0.000000 6.746557 8.869593 6.414163 4.891101 7.180024 7.007585 4.097862 7.051888 4.594533 8.339318 2.164722 9.165053 2.707291 8.108061 3.415446 9.244496 1.106869 10.406393 2.180490 11.514339 6.903474 6.920534 4.778950 6.314158 5.543132 8.688473 2.503430 8.267025 3.744973 10.176499 0.000000 7.026461 9.042114 6.395696 4.891163 7.159492 7.272447 4.594989 7.272434 4.098268 8.104356 2.164471 9.137968 3.411715 8.294776 2.710793 9.027275 1.106867 10.382115 2.180087 11.616068 6.637610 7.434067 5.530059 6.763373 4.798379 8.302283 3.737388 8.608320 2.512982 9.837782 1.776755 0.000000 8.963597 7.181931 6.407022 6.935049 4.887689 7.129582 7.324362 4.094384 7.404526 4.598185 8.517250 2.164887 8.104603 2.703717 8.174021 3.417808 9.573562 1.106877 9.151200 2.180706 6.936174 6.953734 7.305378 4.782329 7.417291 5.549088 8.620642 2.495687 8.733472 3.747905 10.231983 10.282020 0.000000 9.032058 6.998072 6.401843 7.143180 4.888442 7.228207 7.842050 4.593117 7.452752 4.102286 8.989031 2.165131 8.726009 3.410220 8.375361 2.713994 10.137381 1.106959 9.845569 2.179849 6.657492 7.305304 7.940832 5.531456 7.205660 4.805764 9.411117 3.732743 8.820291 2.518074 10.897605 10.703071 1.777121 0.000000 7.984591 9.277412 6.496747 5.110842 6.706973 7.614328 4.863012 6.480468 4.384150 7.543373 2.820926 7.948242 3.836575 7.141908 3.208652 8.111370 2.203739 8.947468 1.105083 10.301414 6.903292 7.646331 5.753857 6.049589 5.022725 7.977886 4.168455 7.266855 3.076725 8.902080 3.105361 2.544163 8.645433 9.223236 0.000000 8.749794 10.407756 7.718731 6.232719 8.090361 8.628105 5.663958 7.781442 5.656615 9.069410 3.512395 9.462361 4.364857 8.513078 4.356168 9.697381 2.204500 10.468487 1.105551 11.755531 8.192143 8.545300 6.426885 7.165898 6.425157 9.515641 4.290723 8.527584 4.274988 10.547969 2.518732 2.517769 10.104704 10.832669 1.790718 0.000000 7.739582 9.110011 6.516315 5.112034 6.730322 7.362045 4.395524 6.232266 4.854165 7.797586 2.821942 7.980752 3.224621 6.924552 3.825774 8.354698 2.203812 8.976925 1.105126 10.187321 7.161585 7.147279 5.034332 5.542000 5.742223 8.381926 3.106297 6.858632 4.148788 9.277774 2.544204 3.105124 8.586724 9.450336 1.783962 1.790736 0.000000 8.651080 6.053687 6.516458 7.622065 5.101514 6.819404 8.239653 4.870718 8.299296 4.368665 9.945184 2.820951 9.378708 3.845837 9.428801 3.194401 11.259884 2.203854 11.207433 1.105051 6.814583 6.792746 8.040164 5.775247 8.116894 4.996037 9.985659 4.182704 10.066672 3.049477 11.866822 11.902370 3.105549 2.543042 10.765880 12.258508 10.727683 0.000000 9.999923 7.602227 7.726595 8.617970 6.223749 8.127647 9.084551 5.666205 9.243286 5.647271 10.620360 3.511463 10.074049 4.368336 10.214469 4.347790 11.803257 2.204066 11.522606 1.105538 8.143743 7.962948 8.889954 6.442862 9.145927 6.409725 10.588115 4.297175 10.822504 4.259880 12.414677 12.506835 2.517753 2.517719 11.054290 12.511795 10.950664 1.790752 0.000000 8.577087 6.263400 6.519820 7.425272 5.099150 6.712101 7.745283 4.400148 8.254898 4.837541 9.518523 2.819778 8.800205 3.232123 9.249044 3.811481 10.752622 2.203850 10.600160 1.105018 7.086436 6.409275 7.409091 5.057950 8.305156 5.715745 9.240473 3.123370 9.989923 4.126450 11.255645 11.523314 2.545280 3.104978 10.273364 11.617724 9.972196 1.783733 1.790925 0.000000 C18H20Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0985999999998 AuxInfo=1/0/N:19,20,17,18,13,15,14,16,7,9,8,10,11,12,4,5,3,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;;;s7s11;s8s12;s9s11;s10s12;s11;s12;s17;s18;s3;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3226739 0.1729217 0.1232122 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= 14196 NPrTT= 69856 LenC2= 12072 LenP2D= 37225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1616.57187512960 -1616.67282865955 -0.100953529951 -1616.89045136125 -0.217622701695 -1616.88138073166 0.009070629587 -1616.90319545338 -0.021814721721 -1616.90706300136 -0.003867547978 -1616.90714884286 -0.000085841500 -1616.90715893799 -0.000010095133 -1616.90708229614 0.000076641852 -1616.90708311454 -0.000000818393 -1616.90708292591 0.000000188627 -1616.90708346627 -0.000000540366 -1616.90708348367 -0.000000017399 -1616.90708348404 -0.000000000368 -1616.90708348420 -0.000000000159 -1616.90708348423 -0.000000000034 -1616.90708348 16 1.610503960625e+03 -7.222307391195e+03 2.285264056869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797294. IVT= 220270 IEndB= 220270 NGot= 2818572288 MDV= 2277262163 LenX= 2277262163 LenY= 2277196186 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588884. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.21D+02 8.26D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 7.97D+01 1.33D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.21D-01 7.67D-02. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.89D-04 1.73D-03. 74 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.58D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.35D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.30D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.190 2.767 193.395 -10.858 7.305 171.699 441.588 4.950 314.042 -39.365 23.557 366.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3025.900S 2017-04-14T13:06:44.000+02:00 -100.69894 -100.69779 -10.01679 -9.93907 -9.92195 -9.92093 -9.91494 -9.91446 -9.90927 -9.90737 -9.90735 -9.90708 -9.90575 -9.90542 -9.90526 -9.90500 -9.90154 -9.90149 -9.88759 -9.88711 -9.17777 -9.17660 -7.00382 -7.00261 -6.98974 -6.98954 -6.98865 -6.98836 -0.82067 -0.78538 -0.78000 -0.73799 -0.73666 -0.71232 -0.68852 -0.67800 -0.67555 -0.65265 -0.63232 -0.58133 -0.56998 -0.55977 -0.54762 -0.54071 -0.51986 -0.51202 -0.46040 -0.45836 -0.43457 -0.42203 -0.41603 -0.41184 -0.40194 -0.39415 -0.39167 -0.37910 -0.37638 -0.37514 -0.37326 -0.36903 -0.36202 -0.34697 -0.34533 -0.33387 -0.32580 -0.31147 -0.30930 -0.30763 -0.30452 -0.29674 -0.29159 -0.29143 -0.28888 -0.27763 -0.26788 -0.25873 -0.25409 -0.22797 -0.22708 -0.22214 -0.20735 -0.05945 -0.04445 -0.03856 -0.03770 -0.03342 -0.01512 0.07282 0.08032 0.08523 0.08867 0.09115 0.09836 0.10172 0.10675 0.10793 0.12099 0.13298 0.14080 0.14330 0.14486 0.14865 0.15344 0.15829 0.16014 0.16273 0.16863 0.17186 0.17568 0.17755 0.17957 0.18767 0.19940 0.20022 0.21060 0.21261 0.21635 0.22032 0.23076 0.23680 0.24832 0.25894 0.26154 0.26729 0.26939 0.27148 0.27834 0.27971 0.29124 0.29802 0.31132 0.31442 0.32593 0.32796 0.33936 0.34021 0.34712 0.35068 0.35523 0.36245 0.37102 0.37494 0.37809 0.38383 0.38563 0.39146 0.39764 0.40257 0.41208 0.41441 0.42298 0.42634 0.42917 0.43765 0.44087 0.44378 0.45096 0.46115 0.46487 0.46650 0.49838 0.50933 0.51636 0.52985 0.53716 0.54671 0.55268 0.56186 0.58375 0.59650 0.60672 0.61912 0.62923 0.63251 0.63612 0.65471 0.66894 0.68338 0.69657 0.71663 0.71862 0.73011 0.75871 0.76452 0.77596 0.77903 0.79496 0.80429 0.84700 0.86467 0.87864 0.89109 0.91080 0.91877 0.94970 0.95506 0.95876 0.97134 0.97797 0.99886 1.00795 1.01658 1.03747 1.04525 1.05960 1.06139 1.07801 1.07926 1.08784 1.09107 1.10649 1.11380 1.11563 1.11858 1.12455 1.12768 1.14394 1.19487 1.21647 1.24124 1.26877 1.34281 1.35104 1.38061 1.42381 1.44520 1.49433 1.50819 5.88717 5.90229 5.90595 5.91793 5.93143 5.94875 8.67384 8.75844 22.30037 22.38305 22.48972 22.53756 22.54853 22.57707 22.57929 22.58927 22.60363 22.64008 22.65422 22.66516 22.67328 22.69523 22.72663 22.72907 22.78292 22.80424 217.55567 217.64166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl 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 H H H H H H H H H 0.026159 0.019182 -0.355254 0.508972 0.531720 -0.650467 -0.363180 -0.376801 -0.421505 -0.434432 0.490943 0.498723 -0.436085 -0.419013 -0.406165 -0.403983 -0.533770 -0.534295 -0.672047 -0.670761 0.264415 0.323428 0.222115 0.240941 0.227943 0.233831 0.231457 0.230723 0.231006 0.232030 0.210011 0.210036 0.209320 0.209371 0.223029 0.217193 0.221926 0.223813 0.216764 0.222706 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 Cl Cl C C C C C C C C C C C C C C C C C C 0.026159 0.019182 -0.090839 0.508972 0.531720 -0.327039 -0.141065 -0.135860 -0.193562 -0.200602 0.490943 0.498723 -0.204628 -0.188289 -0.175158 -0.171953 -0.113723 -0.115604 -0.009900 -0.007478 0.00000 7.41070182e-02 -1.37183490e+00 -7.53668547e-02 2.79190436e+02 2.76666860e+00 1.93395083e+02 -1.08582486e+01 7.30466553e+00 1.71698603e+02 -9.0356 -7.3602 -1.8416 -0.0002 0.0004 0.0023 12.9092 25.0921 35.4692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4773 25.0710 35.2416 38.4392 43.2499 46.1234 53.6769 99.5288 110.2045 114.6622 188.6101 193.0565 209.0854 217.2731 230.3120 237.2741 257.6674 294.8353 334.2728 366.3960 380.1495 391.3535 402.4741 403.7587 442.2291 505.1211 507.9260 561.0412 588.0366 634.3095 637.6004 672.1689 683.0054 727.0790 746.8509 767.0200 769.2013 784.2397 786.7491 809.1581 831.8610 845.3249 847.3386 855.5280 868.7770 953.9878 955.0086 968.2264 969.0400 970.7683 971.5557 1012.3623 1012.6371 1036.8332 1044.5804 1055.9141 1061.8538 1062.6941 1126.1658 1130.5319 1180.5445 1183.2272 1190.6578 1195.3221 1202.4659 1204.6741 1219.2708 1223.6218 1240.8219 1242.4792 1249.4662 1307.7510 1311.2427 1312.9679 1326.8327 1341.6671 1382.1021 1384.8165 1387.0515 1389.8786 1411.9541 1412.7674 1471.3682 1472.1475 1473.3270 1474.2296 1488.8552 1489.8400 1503.0993 1506.9486 1582.8375 1583.2030 1620.1458 1623.9186 2978.8639 2979.7663 2986.1523 2987.3805 3018.4336 3037.0957 3038.2582 3077.8103 3078.6144 3083.2152 3084.3917 3111.0016 3112.7130 3114.6797 3116.0642 3127.4813 3133.4961 3137.9435 3139.5975 3143.8118 2.4635 4.3229 2.9446 5.0382 5.5583 4.7948 4.0841 5.2372 4.0935 4.3366 5.5926 1.8761 2.4782 1.6920 3.7196 2.6027 2.8290 11.2359 2.3032 2.4385 3.6965 4.6571 2.8334 2.8363 4.0732 4.1869 3.8533 2.9980 2.7884 6.7960 6.7868 4.6714 6.5115 3.6337 4.0285 3.4664 3.3690 1.1738 1.1923 2.6841 1.8970 1.2573 1.2816 1.9899 3.2532 1.3643 1.3721 1.8648 2.3148 1.6449 1.4124 2.8550 3.0489 2.1095 1.4726 2.4517 2.0522 2.0579 1.3324 1.3288 1.1591 2.6059 1.1401 1.2159 1.7840 1.2924 2.4239 1.8733 1.2602 1.2661 1.7410 1.3316 1.5320 1.5187 1.2587 1.3062 4.7129 5.3122 1.1972 1.1976 2.5303 2.5802 1.0431 1.0429 1.0693 1.0719 1.0936 1.0971 2.4430 2.5229 6.6747 6.3508 6.3827 6.4420 1.0348 1.0349 1.0599 1.0599 1.0838 1.1017 1.1017 1.1001 1.1001 1.1012 1.1012 1.0868 1.0870 1.0874 1.0873 1.0896 1.0954 1.0957 1.0969 1.0966 0.0002 0.0016 0.0022 0.0044 0.0061 0.0060 0.0069 0.0306 0.0293 0.0336 0.1172 0.0412 0.0638 0.0471 0.1162 0.0863 0.1107 0.5755 0.1516 0.1929 0.3147 0.4202 0.2704 0.2724 0.4693 0.6294 0.5857 0.5560 0.5681 1.6110 1.6256 1.2435 1.7897 1.1318 1.3239 1.2016 1.1744 0.4253 0.4348 1.0354 0.7734 0.5293 0.5421 0.8581 1.4467 0.7315 0.7373 1.0300 1.2807 0.9133 0.7855 1.7240 1.8421 1.3361 0.9467 1.6105 1.3633 1.3693 0.9956 1.0006 0.9517 2.1495 0.9523 1.0236 1.5198 1.1050 2.1231 1.6526 1.1432 1.1516 1.6014 1.3417 1.5520 1.5425 1.3056 1.3853 5.3042 6.0022 1.3571 1.3631 2.9721 3.0343 1.3305 1.3316 1.3676 1.3726 1.4283 1.4347 3.2520 3.3756 9.8527 9.3789 9.8710 10.0092 5.4103 5.4140 5.5683 5.5730 5.8177 5.9874 5.9919 6.1401 6.1433 6.1677 6.1724 6.1972 6.2051 6.2151 6.2204 6.2794 6.3372 6.3567 6.3703 6.3857 0.0049 0.1992 0.0124 0.0980 0.2668 0.0678 0.0132 0.2889 0.4217 0.7394 1.2524 0.1385 0.4123 0.5461 1.0381 0.3766 0.2037 0.5400 2.2166 0.3578 1.4103 1.8897 0.3432 0.5419 4.4575 11.5096 4.4991 42.4439 34.1826 0.0199 0.1935 88.8506 80.5772 1.3785 17.5644 5.0291 1.0077 2.9610 2.4470 20.1525 25.1930 0.5912 0.8888 21.1966 16.4196 0.9377 1.3740 3.6843 10.5747 1.8509 0.3890 8.7113 1.4005 6.4804 1.4915 13.2575 25.8683 14.2651 1.2681 14.4333 8.9211 1.9364 1.8826 3.1922 2.3907 4.2136 0.2120 1.1821 0.1478 0.2637 3.6106 2.8831 2.0894 0.8644 2.1106 4.5920 1.3973 0.3739 9.1053 9.1652 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9.336062 21.497077 0.100000e+01 0.000000 0.000000 0.210493e+09 8.323238 19.164963 0.104673e+08 7.019835 16.163768 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1884 -3.4869 -0.1916 3.4972 -122.0111 -143.3634 -123.3549 0.5377 -2.5021 1.7116 7.5654 -13.7869 6.2215 0.5377 -2.5021 1.7116 6.0829 -20.7948 1.4824 -8.9085 -50.4466 8.3451 3.0681 6.5905 -3.7965 -7.3032 -7264.8506 -3681.8462 -657.9905 -28.2546 -67.2979 34.7474 23.4872 -12.8832 -0.0994 -1785.2548 -1328.0690 -700.7274 -5.1044 17.0715 -9.8102 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