Gaussian 09 GINC-KIMIK2030 CBGUSER 000271651 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.0965999999998 0 1 AuxInfo=1/0/N:19,13,12,18,17,16,11,3,2,10,15,9,7,6,8,5,4,14,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40BrCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s4;s5;s6;s7;s1s8;s10s14;s9;s11s16;s8;s9;s2;s2;s3;s3;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7970.inp" -scrdir="/scratch/" chk=000271651.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271651 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 79 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 1 78.9183361 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 1.0078250 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 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 14 3 4 20 21 5 22 23 6 10 7 11 8 12 9 13 14 18 16 19 15 24 17 25 26 27 28 29 30 31 15 32 17 33 34 35 36 37 38 39 40 1.9177 1.5389 1.5055 1.1094 1.1102 1.5063 1.1122 1.1092 1.4114 1.4029 1.4085 1.4044 1.4143 1.4967 1.4141 1.4968 1.4039 1.4933 1.4013 1.4964 1.3943 1.089 1.394 1.0876 1.0999 1.1017 1.0997 1.0988 1.0988 1.1005 1.3941 1.0904 1.3967 1.0878 1.0882 1.1013 1.1013 1.1011 1.0991 1.0994 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 6 3 3 7 4 4 8 5 5 9 6 6 14 7 7 16 4 4 15 5 5 17 6 6 6 26 26 27 7 7 7 29 29 30 1 1 8 10 10 14 9 9 17 11 11 16 8 8 8 35 35 36 9 9 9 38 38 39 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 10 10 7 11 11 8 12 12 9 13 13 14 18 18 16 19 19 15 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 15 15 14 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.9413 109.9885 109.4248 111.0199 110.6699 104.6103 110.7012 109.6113 110.0443 110.7152 110.5768 105.0479 121.6924 118.2878 120.0189 121.8121 118.2575 119.9287 119.7915 119.4205 120.7876 119.2979 121.2075 119.4942 118.4457 122.0093 119.545 119.9844 120.8065 119.2091 120.6582 119.8815 119.4603 120.4626 119.7518 119.7855 111.3046 112.7344 111.0787 106.953 107.5725 106.9176 111.5183 110.9367 112.61 107.5311 106.7721 107.1971 120.3045 117.5488 122.1466 118.9385 120.116 120.9455 120.3581 119.9671 119.6748 119.9678 120.0999 119.9322 111.3252 111.2489 112.8872 107.0838 106.9649 107.0162 111.3253 111.1858 112.6117 107.3985 107.0226 107.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 20 20 20 21 21 21 3 3 20 20 21 21 2 2 22 22 23 23 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 4 8 8 8 5 5 13 13 5 5 5 9 9 9 6 6 18 18 6 6 6 14 14 14 7 7 19 19 7 7 7 16 16 16 4 4 24 24 5 5 25 25 1 1 8 8 9 9 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 5 22 23 5 22 23 5 22 23 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 15 24 15 24 9 13 9 13 17 25 17 25 14 18 14 18 26 27 28 26 27 28 16 19 16 19 29 30 31 29 30 31 1 15 1 15 35 36 37 35 36 37 17 33 17 33 38 39 40 38 39 40 14 32 14 32 16 34 16 34 10 32 10 32 11 34 11 34 -179.9796 -57.5633 57.4851 56.7988 179.2152 -65.7365 -57.5874 64.829 179.8773 -85.2727 94.3841 37.3532 -142.99 153.0613 -27.2819 92.7439 -86.7812 -29.0261 151.4489 -145.0317 35.4433 179.8869 -0.2974 0.2359 -179.9484 -179.8917 0.1326 -0.229 179.7953 -179.3476 0.4064 0.1697 179.9237 179.5575 -0.4015 0.0232 -179.9358 -0.0937 179.9101 -179.9068 0.097 55.7841 175.9659 -64.0579 -124.402 -4.2203 115.7559 -0.2347 179.7101 -179.9929 -0.0481 129.8375 -110.3257 9.8234 -50.4091 69.4277 -170.4231 179.9007 -0.0588 -0.103 179.9375 121.0012 -119.647 0.6829 -58.995 60.3568 -179.3133 0.1076 -179.8921 -179.8381 0.1622 -57.3103 62.3973 -177.5112 122.635 -117.6574 2.4341 0.0774 -179.8959 -179.9468 0.0799 -0.1528 179.8808 179.8061 -0.1602 -179.8927 0.0804 0.0679 -179.9591 0.087 -179.9466 -179.9134 0.0531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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= 12090 NPrTT= 60132 LenC2= 10710 LenP2D= 34175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.27D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00223 0.00261 0.00448 0.00716 0.00773 0.00812 0.01450 0.01461 0.01528 0.01582 0.01784 0.01883 0.01949 0.02040 0.02074 0.02094 0.02106 0.02108 0.02123 0.02136 0.02156 0.02185 0.02356 0.02534 0.04284 0.04684 0.05306 0.05448 0.06791 0.06883 0.07052 0.07140 0.07183 0.07240 0.07280 0.07407 0.09161 0.09385 0.12944 0.13338 0.14429 0.15805 0.15831 0.15959 0.15975 0.15999 0.16000 0.16001 0.16002 0.16008 0.16016 0.16030 0.16048 0.16071 0.16142 0.16168 0.16338 0.17349 0.20995 0.22053 0.22264 0.22332 0.23459 0.23932 0.24758 0.24801 0.24892 0.24936 0.24990 0.25524 0.28181 0.28496 0.30115 0.31753 0.31870 0.32096 0.32458 0.32623 0.32672 0.32703 0.32832 0.32912 0.33156 0.33287 0.33424 0.33529 0.33573 0.33679 0.33760 0.33776 0.33806 0.33838 0.33946 0.34257 0.34710 0.34775 0.34894 0.35018 0.35037 0.35077 0.35894 0.41048 0.41752 0.42319 0.43727 0.44526 0.45253 0.45456 0.45960 0.46042 0.47041 0.49328 0.58945 RFO step: Lambda=-4.80129575D-08. 1 2 0.00078801 0.00000044 0.00000038 0.00000005 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 3.73808 2.95660 2.87985 2.08981 2.08908 2.88054 2.09057 2.08962 2.70176 2.67842 2.69947 2.68274 2.71144 2.88035 2.70313 2.87616 2.67807 2.86878 2.67562 2.87176 2.66081 2.07202 2.66267 2.07382 2.07873 2.09153 2.08931 2.09047 2.09451 2.08051 2.65665 2.06594 2.66700 2.07244 2.07068 2.08906 2.09057 2.07745 2.09187 2.09307 2.08472 1.96634 1.89032 1.89263 1.95325 1.90712 1.84966 1.96432 1.88913 1.89499 1.95183 1.90841 1.85096 2.14323 2.05848 2.08105 2.13794 2.06275 2.08208 2.09804 2.10880 2.07634 2.08605 2.12707 2.07005 2.05556 2.12736 2.10026 2.09035 2.10716 2.08568 2.12166 2.08235 2.07917 2.11562 2.07588 2.09167 1.95335 1.94600 1.94481 1.87433 1.87205 1.86891 1.94074 1.94155 1.96524 1.85759 1.87656 1.87717 2.09375 2.04257 2.14685 2.06319 2.11286 2.10713 2.10859 2.08114 2.09345 2.08367 2.10066 2.09886 1.93296 1.93498 1.96343 1.85624 1.88588 1.88621 1.95180 1.95028 1.93719 1.86070 1.88125 1.87867 3.13615 -0.98092 1.02098 0.96596 3.13208 -1.14920 -1.03382 1.13230 3.13420 -1.38784 1.72221 0.74731 -2.42582 2.79041 -0.38273 1.38030 -1.73004 -0.75074 2.42211 -2.79540 0.37745 3.10256 -0.04105 -0.00710 3.13247 -3.10710 0.03972 0.00411 -3.13226 -3.10401 0.03188 0.00600 -3.14130 3.10450 -0.04176 -0.00687 3.13005 0.00550 -3.13659 -3.13411 0.00699 -0.07218 2.02771 -2.16833 3.06742 -1.11587 0.97127 -0.00051 -3.14101 -3.13659 0.00610 2.25894 -1.95704 0.15163 -0.88830 1.17890 -2.99561 3.13566 -0.00091 -0.00544 3.14117 2.17657 -2.05029 0.06407 -0.96553 1.09079 -3.07803 -0.00432 3.14053 3.13619 -0.00214 -0.99342 1.09095 -3.09499 2.14927 -2.04955 0.04770 0.00042 -3.13698 3.13679 -0.00060 0.00211 3.13960 -3.13477 0.00272 -3.13876 -0.00135 -0.00204 3.13537 0.00355 -3.13395 -3.14133 0.00436 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00000 0.00000 0.00003 0.00002 0.00007 -0.00008 -0.00004 0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00010 -0.00011 0.00000 -0.00001 0.00000 0.00000 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-0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00012 -0.00004 0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00039 0.00042 0.00033 0.00042 0.00045 0.00036 0.00037 0.00040 0.00031 -0.00003 0.00003 0.00003 0.00009 0.00004 0.00010 0.00058 0.00056 0.00064 0.00062 0.00066 0.00064 0.00011 -0.00003 0.00005 -0.00009 -0.00001 0.00008 0.00005 0.00014 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00012 -0.00037 0.00001 -0.00023 0.00042 0.00044 0.00041 0.00028 0.00031 0.00027 -0.00001 -0.00002 0.00003 0.00002 0.00059 0.00063 0.00063 0.00055 0.00059 0.00059 -0.00005 0.00010 0.00020 0.00034 0.00066 0.00069 0.00063 0.00040 0.00044 0.00037 -0.00006 -0.00004 -0.00004 -0.00002 0.00027 0.00028 0.00026 0.00025 0.00027 0.00025 -0.00008 0.00006 -0.00016 -0.00002 -0.00004 0.00000 -0.00008 -0.00004 0.00014 0.00000 0.00000 -0.00014 0.00008 0.00004 0.00006 0.00002 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00008 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00006 0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00012 -0.00005 -0.00006 0.00005 0.00004 0.00014 -0.00019 -0.00002 0.00007 0.00004 -0.00006 -0.00008 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00011 -0.00014 0.00000 -0.00003 0.00003 -0.00003 -0.00020 0.00023 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00007 -0.00016 -0.00005 0.00000 0.00008 0.00006 -0.00004 0.00008 -0.00001 0.00003 -0.00004 -0.00002 0.00015 -0.00012 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00027 -0.00011 -0.00004 -0.00003 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00018 0.00000 0.00004 -0.00013 -0.00008 -0.00004 -0.00021 -0.00057 -0.00052 -0.00052 -0.00048 -0.00047 -0.00043 0.00014 0.00009 0.00024 0.00019 0.00024 0.00019 0.00026 0.00021 0.00021 0.00017 0.00007 0.00007 0.00011 0.00012 0.00004 0.00003 0.00009 0.00008 -0.00001 0.00002 -0.00006 -0.00003 -0.00042 -0.00070 -0.00038 -0.00066 0.00133 0.00127 0.00121 0.00129 0.00123 0.00117 -0.00004 -0.00002 -0.00002 0.00000 0.00082 0.00088 0.00090 0.00080 0.00087 0.00089 0.00031 0.00034 0.00058 0.00061 -0.00096 -0.00090 -0.00105 -0.00125 -0.00119 -0.00134 -0.00006 -0.00006 -0.00008 -0.00008 0.00041 0.00044 0.00040 0.00043 0.00046 0.00042 -0.00020 -0.00012 -0.00021 -0.00013 -0.00004 -0.00003 -0.00007 -0.00006 -0.00001 -0.00008 -0.00003 -0.00010 0.00009 0.00008 0.00009 0.00009 3.73812 2.95665 2.87982 2.08979 2.08910 2.88046 2.09061 2.08962 2.70172 2.67840 2.69947 2.68277 2.71151 2.88040 2.70317 2.87615 2.67810 2.86877 2.67560 2.87176 2.66078 2.07202 2.66265 2.07381 2.07874 2.09150 2.08929 2.09047 2.09450 2.08054 2.65667 2.06594 2.66702 2.07244 2.07069 2.08904 2.09060 2.07747 2.09187 2.09307 2.08473 1.96625 1.89044 1.89258 1.95319 1.90717 1.84970 1.96446 1.88894 1.89497 1.95190 1.90845 1.85090 2.14315 2.05855 2.08106 2.13796 2.06274 2.08207 2.09807 2.10891 2.07620 2.08605 2.12704 2.07008 2.05553 2.12716 2.10049 2.09035 2.10715 2.08568 2.12163 2.08232 2.07922 2.11562 2.07588 2.09168 1.95343 1.94584 1.94476 1.87433 1.87213 1.86897 1.94070 1.94163 1.96523 1.85761 1.87652 1.87715 2.09391 2.04246 2.14681 2.06325 2.11282 2.10711 2.10858 2.08119 2.09341 2.08368 2.10069 2.09881 1.93323 1.93486 1.96339 1.85621 1.88583 1.88619 1.95183 1.95028 1.93721 1.86071 1.88124 1.87863 3.13609 -0.98093 1.02080 0.96596 3.13212 -1.14934 -1.03390 1.13226 3.13399 -1.38841 1.72168 0.74679 -2.42630 2.78994 -0.38315 1.38044 -1.72994 -0.75050 2.42230 -2.79516 0.37764 3.10282 -0.04084 -0.00689 3.13264 -3.10703 0.03979 0.00422 -3.13215 -3.10397 0.03191 0.00609 -3.14122 3.10449 -0.04174 -0.00693 3.13003 0.00508 -3.13729 -3.13449 0.00633 -0.07085 2.02898 -2.16712 3.06871 -1.11464 0.97243 -0.00055 -3.14103 -3.13661 0.00610 2.25976 -1.95616 0.15253 -0.88750 1.17976 -2.99473 3.13598 -0.00058 -0.00485 -3.14141 2.17561 -2.05119 0.06302 -0.96678 1.08960 -3.07937 -0.00438 3.14048 3.13611 -0.00222 -0.99301 1.09139 -3.09459 2.14970 -2.04909 0.04812 0.00022 -3.13710 3.13659 -0.00073 0.00207 3.13957 -3.13484 0.00266 -3.13876 -0.00143 -0.00207 3.13526 0.00364 -3.13386 -3.14123 0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.005157 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.781273e-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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 14 3 4 20 21 5 22 23 6 10 7 11 8 12 9 13 14 18 16 19 15 24 17 25 26 27 28 29 30 31 15 32 17 33 34 35 36 37 38 39 40 1.9781 1.5646 1.524 1.1059 1.1055 1.5243 1.1063 1.1058 1.4297 1.4174 1.4285 1.4196 1.4348 1.5242 1.4304 1.522 1.4172 1.5181 1.4159 1.5197 1.408 1.0965 1.409 1.0974 1.1 1.1068 1.1056 1.1062 1.1084 1.101 1.4058 1.0932 1.4113 1.0967 1.0958 1.1055 1.1063 1.0993 1.107 1.1076 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 6 3 3 7 4 4 8 5 5 9 6 6 14 7 7 16 4 4 15 5 5 17 6 6 6 26 26 27 7 7 7 29 29 30 1 1 8 10 10 14 9 9 17 11 11 16 8 8 8 35 35 36 9 9 9 38 38 39 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 10 10 7 11 11 8 12 12 9 13 13 14 18 18 16 19 19 15 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 15 15 14 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.6633 108.3076 108.4397 111.9127 109.2698 105.9777 112.5471 108.2391 108.5751 111.8316 109.3436 106.0519 122.798 117.9423 119.2354 122.4948 118.1871 119.2943 120.2091 120.8251 118.9657 119.5216 121.8722 118.6054 117.775 121.889 120.3361 119.768 120.7312 119.5008 121.5621 119.3097 119.1275 121.2162 118.9394 119.8439 111.9188 111.4974 111.4295 107.3912 107.2605 107.0806 111.196 111.2423 112.6002 106.432 107.519 107.5539 119.9632 117.0308 123.0054 118.2119 121.0577 120.7299 120.8132 119.2408 119.9458 119.3854 120.3587 120.2555 110.7504 110.866 112.4963 106.355 108.053 108.0721 111.8302 111.7428 110.9929 106.6104 107.7877 107.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 20 20 20 21 21 21 3 3 20 20 21 21 2 2 22 22 23 23 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 4 8 8 8 5 5 13 13 5 5 5 9 9 9 6 6 18 18 6 6 6 14 14 14 7 7 19 19 7 7 7 16 16 16 4 4 24 24 5 5 25 25 1 1 8 8 9 9 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 5 22 23 5 22 23 5 22 23 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 15 24 15 24 9 13 9 13 17 25 17 25 14 18 14 18 26 27 28 26 27 28 16 19 16 19 29 30 31 29 30 31 1 15 1 15 35 36 37 35 36 37 17 33 17 33 38 39 40 38 39 40 14 32 14 32 16 34 16 34 10 32 10 32 11 34 11 179.688 -56.2026 58.498 55.3456 179.455 -65.8444 -59.2335 64.8759 179.5765 -79.5176 98.6751 42.8177 -138.9895 159.8787 -21.9286 79.0854 -99.1239 -43.0142 138.7765 -160.1646 21.6261 177.7635 -2.3521 -0.4068 179.4776 -178.0237 2.2756 0.2354 -179.4653 -177.8467 1.8266 0.3435 -179.9832 177.8745 -2.3929 -0.3937 179.3389 0.3154 -179.7132 -179.5712 0.4003 -4.1356 116.1792 -124.2362 175.7502 -63.9349 55.6496 -0.0294 -179.9665 -179.7133 0.3495 129.428 -112.1303 8.6879 -50.8959 67.5459 -171.6359 179.6603 -0.0523 -0.3116 -180.0242 124.7083 -117.473 3.6711 -55.3209 62.4977 -176.3581 -0.2475 179.9393 179.6904 -0.1227 -56.9188 62.5066 -177.3298 123.1439 -117.4307 2.7329 0.0238 -179.7357 179.7251 -0.0344 0.121 179.886 -179.6092 0.1558 -179.8376 -0.0773 -0.1171 179.6432 0.2033 -179.562 -179.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.0965999999998 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6.077739 1.434834 7.076871 0.000000 10.713093 4.612525 3.887977 6.065231 2.469920 7.066773 1.430434 8.401603 0.000000 4.223786 2.521028 3.462221 1.417356 4.777852 2.456085 5.276950 2.843906 6.658194 0.000000 9.361143 3.469592 2.526512 4.782252 1.419646 5.285491 2.457753 6.669848 2.827992 5.857976 0.000000 5.497975 3.036829 3.525643 2.569164 4.635904 1.524216 5.899659 2.549558 7.003581 3.861063 4.758705 0.000000 8.876338 3.525032 3.051339 4.647751 2.579369 5.918904 1.522001 7.037763 2.539158 4.768069 3.869123 6.398344 0.000000 1.978108 4.336830 5.128928 2.814674 6.608501 2.441777 7.393764 1.417175 8.780861 2.414638 7.432311 3.837044 7.057056 0.000000 2.901199 3.835156 4.685520 2.465898 6.089225 2.853029 6.637641 2.480979 8.035654 1.408040 7.117379 4.377166 6.072233 1.405836 0.000000 11.346755 5.147557 4.360047 6.628293 2.837331 7.417570 2.462101 8.811590 1.415876 7.449234 2.434886 7.057994 3.843452 9.390031 8.816547 0.000000 10.740584 4.688104 3.837886 6.090568 2.464577 6.644243 2.849161 8.046089 2.458389 7.114303 1.409023 6.060431 4.370692 8.797500 8.421540 1.411315 0.000000 3.197444 5.174925 5.774627 3.887429 7.173513 2.581616 8.302872 1.518092 9.575686 4.361604 7.550555 2.975309 8.408807 2.546804 3.859641 9.831898 8.915097 0.000000 11.681707 5.747766 5.153545 7.150956 3.869406 8.284485 2.564606 9.568297 1.519672 7.526961 4.347485 8.368637 2.935862 9.790898 8.891581 2.536379 3.841939 10.829262 0.000000 6.852098 1.105882 2.181246 2.191642 2.763234 2.835160 3.664422 4.227803 4.700187 3.365030 3.255227 2.801072 4.154649 4.893763 4.585796 4.983700 4.380095 5.317382 5.918471 0.000000 6.721467 1.105493 2.182696 2.157895 2.795517 3.461397 3.086833 4.628688 4.317705 2.598081 3.899280 4.076713 2.917907 4.792947 3.998404 5.085372 4.923418 6.006142 5.225307 1.765823 0.000000 6.794901 2.180640 1.106285 2.770892 2.191261 3.685304 2.829109 4.729340 4.215152 3.249940 3.368400 4.170597 2.819849 4.975212 4.381106 4.913888 4.585355 5.956299 5.292076 3.084136 2.525457 0.000000 6.914723 2.184683 1.105782 2.793908 2.159379 3.097346 3.459814 4.328707 4.617061 3.887036 2.605105 2.929684 4.093776 5.064055 4.917016 4.819744 4.006501 5.250836 5.988283 2.535123 3.087707 1.767238 0.000000 5.065663 2.696960 3.563777 2.175472 4.663478 3.448373 4.861457 3.940360 6.210951 1.096466 5.895911 4.741624 4.093545 3.408544 2.165129 7.164047 7.038512 5.457996 6.896940 3.623350 2.328383 3.219877 4.250712 0.000000 9.019994 3.572003 2.698445 4.665313 2.174268 4.867682 3.447854 6.216464 3.925380 5.891892 1.097416 4.087353 4.750109 7.143535 7.037919 3.430658 2.174545 6.916486 5.444866 3.234057 4.263775 3.622694 2.330476 6.129160 0.000000 6.418874 2.541807 2.951106 2.676711 3.800559 2.187475 5.085413 3.476760 6.082253 4.088257 3.789124 1.100019 5.760645 4.627394 4.901568 6.049098 5.037450 4.066070 7.476894 2.039902 3.579675 3.818295 2.432506 4.778578 3.144768 0.000000 5.712096 3.740061 3.809859 3.282056 4.916402 2.187383 6.262546 2.896425 7.349699 4.495943 4.916117 1.106791 6.830388 4.219628 4.892769 7.321864 6.228855 2.987514 8.765684 3.629370 4.830634 4.351334 2.951318 5.395998 4.108368 1.778434 0.000000 5.638273 3.848820 4.535426 3.326865 5.544325 2.185638 6.785440 2.838555 7.820250 4.522735 5.552350 1.105614 7.307280 4.176474 4.883853 7.797911 6.765091 2.878840 9.178965 3.413134 4.800421 5.227794 3.987450 5.436864 4.835492 1.775994 1.779383 0.000000 9.601013 4.564952 3.909328 5.600744 3.359625 6.856874 2.181223 7.913781 2.793295 5.606881 4.544699 7.358137 1.106231 7.857566 6.829420 4.151158 4.870304 9.281598 2.764240 5.231116 3.990359 3.496126 4.870973 4.875857 5.469415 6.744021 7.702388 8.308720 0.000000 9.071192 3.750894 3.711247 4.868845 3.264053 6.217878 2.183428 7.322256 2.908129 4.875571 4.478956 6.762073 1.108366 7.264264 6.190606 4.229008 4.874278 8.741431 2.998399 4.272230 2.882263 3.612732 4.804173 4.075184 5.372571 6.110620 7.340888 7.570111 1.773668 0.000000 7.857328 3.010975 2.589453 3.864905 2.711764 5.154760 2.194654 6.160400 3.471686 3.839176 4.122974 5.816213 1.100960 6.085042 5.081698 4.651329 4.918396 7.559041 4.024353 3.870461 2.485003 2.069628 3.622212 3.184468 4.816071 5.337557 6.222719 6.763389 1.780197 1.782319 0.000000 2.979195 4.703894 5.515040 3.458763 6.862226 3.946240 7.247019 3.466602 8.638882 2.183131 7.985769 5.470327 6.481315 2.177678 1.093249 9.533384 9.252724 4.724439 9.355778 5.509956 4.678792 5.073203 5.843020 2.505849 7.989107 5.977297 5.966234 5.954310 7.137894 6.528377 5.472902 0.000000 12.433612 6.204605 5.456606 7.698750 3.934012 8.481038 3.452393 9.884274 2.173576 8.509669 3.430306 8.068252 4.711736 10.472950 9.886498 1.096689 2.177102 10.884534 2.724583 5.983351 6.093863 5.994414 5.893345 8.188077 4.338888 7.034502 8.326456 8.761659 4.880161 4.996197 5.607704 10.587849 0.000000 11.433199 5.517361 4.704832 6.861321 3.456344 7.249567 3.944911 8.643254 3.450429 7.981333 2.178691 6.465252 5.466400 9.511372 9.251198 2.179654 1.095759 9.373391 4.715283 5.073497 5.851203 5.508714 4.683645 7.989858 2.508958 5.433463 6.554220 7.071043 5.943724 5.949418 5.996787 10.132671 2.510873 0.000000 2.997257 5.860608 6.265084 4.539933 7.709758 3.332269 8.831786 2.171609 10.138065 4.854005 8.120071 3.780646 8.879445 2.831837 4.177572 10.424085 9.507823 1.105484 11.381875 6.132964 6.690995 6.294830 5.686052 5.929049 7.476940 4.862719 3.534634 3.835550 9.670327 9.296774 7.967454 4.914626 11.490100 9.974202 0.000000 3.100055 5.833218 6.625548 4.515449 7.998262 3.293070 9.084124 2.173671 10.345303 4.859437 8.380325 3.701302 9.144074 2.881456 4.214086 10.613654 9.716883 1.106284 11.566161 5.894299 6.574696 6.841903 6.182273 5.933320 7.761948 4.754036 3.888619 3.328839 10.054568 9.372236 8.304999 4.965431 11.653171 10.165099 1.770512 0.000000 4.295471 5.185933 5.671662 4.129422 6.960010 2.705251 8.198065 2.188668 9.386616 4.905393 7.133582 2.486807 8.502424 3.471836 4.666726 9.486432 8.457347 1.099338 10.723499 5.152655 6.130080 6.011855 5.001463 5.984941 6.382611 3.566936 2.314228 2.237664 9.398023 8.880433 7.740737 5.620584 10.506879 8.804236 1.784342 1.785206 0.000000 11.489040 5.663158 5.353563 7.025986 4.228728 8.249140 2.876835 9.497703 2.187667 7.275693 4.876439 8.457573 2.862972 9.620853 8.634555 3.296726 4.517173 10.823561 1.106971 5.839766 4.962118 5.482451 6.299128 6.551397 5.955434 7.594605 8.975590 9.214787 2.817976 2.513098 3.946930 9.028530 3.527028 5.422601 11.425602 11.482524 10.791782 0.000000 11.789214 6.154063 5.407639 7.454325 4.251742 8.619082 2.912546 9.831661 2.187061 7.703663 4.871234 8.808749 2.942680 9.960444 9.010661 3.263019 4.488994 11.118853 1.107604 6.493000 5.633260 5.328546 6.239647 7.023849 5.947234 7.990826 9.129299 9.695657 2.362970 3.194134 3.957681 9.398181 3.473158 5.381022 11.580730 11.902397 11.070195 1.775713 0.000000 12.696018 6.638790 6.035183 8.089460 4.643844 9.165338 3.478977 10.489702 2.174312 8.544339 4.842054 9.125409 4.028018 10.783031 9.923333 2.620495 4.030340 11.703864 1.103187 6.684832 6.162673 6.263934 6.789631 7.943657 5.918296 8.174809 9.506149 9.891263 3.840132 4.045798 5.112043 10.416601 2.340546 4.707853 12.282524 12.437491 11.531178 1.785648 1.784476 0.000000 0.8652266 0.0947300 0.0867237 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= 226 227 227 227 228 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 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 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= 12090 NPrTT= 60132 LenC2= 10669 LenP2D= 33901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.87D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -710.532393970710 -710.669130301597 -0.136736330887 -710.917300243714 -0.248169942117 -710.912415669638 0.004884574076 -710.923302069097 -0.010886399458 -710.924055255602 -0.000753186505 -710.924070203244 -0.000014947642 -710.924072217250 -0.000002014006 -710.924072385005 -0.000000167755 -710.924072426134 -0.000000041129 -710.924072429019 -0.000000002885 -710.924072429180 -0.000000000161 -710.924072429193 -0.000000000013 -710.924072429173 0.000000000020 -710.924072429 14 6.990609601959e+02 -4.246444439138e+03 1.535088570450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185319. IVT= 184293 IEndB= 184293 NGot= 939524096 MDV= 567745113 LenX= 567745113 LenY= 567690383 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.38906751e-01 1.84239874e-01 -1.08992934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 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 1 0.019070269 -0.004644811 0.003107325 0.000853555 0.000436298 -0.009799106 -0.000924169 -0.001490174 0.011116905 -0.005893432 -0.004658313 -0.007320907 0.006394701 0.003138762 0.006969334 0.001237679 -0.000629413 0.001325442 0.000023124 0.000299889 0.000807156 0.003138256 0.004218544 0.001440369 -0.005591073 0.000301415 -0.001769547 -0.002855160 -0.001799049 -0.000258583 0.001570295 0.003584703 -0.000707224 -0.001877752 0.012632562 0.000803696 0.005105752 -0.008450262 0.002986856 -0.006785768 -0.002405778 -0.001383320 0.003171048 -0.012172185 0.000755750 -0.004135409 0.001625225 -0.000952120 -0.003074457 0.011421677 -0.002075135 0.007113909 0.012964174 0.001950442 -0.005589865 -0.006783267 -0.000551017 -0.001153213 0.000109087 0.003800231 0.001128236 -0.000115139 0.003246622 0.002951998 0.005140730 -0.003768423 -0.001198013 -0.000335962 -0.002667322 -0.003119527 -0.003295827 -0.001412707 0.004661323 0.004496539 0.001080880 -0.003240360 0.001169802 0.000811357 -0.004666389 -0.000706140 -0.000886807 -0.002820368 0.001827737 -0.003652522 -0.003371689 -0.003394826 0.001686736 -0.001085319 -0.004749108 -0.004126659 -0.000809129 -0.001532281 -0.000881378 0.002002259 -0.001891057 0.000154271 -0.005674811 0.000024846 -0.000939633 -0.001807514 0.005156919 -0.000594119 0.002655777 -0.000900860 0.001921156 0.003224025 -0.000501195 -0.001050006 0.003308267 -0.001820988 0.000235635 0.001168865 -0.004993841 -0.002337580 -0.000405309 -0.004523164 0.003697904 -0.002700611 0.003244732 -0.000763953 0.019070269 0.004421697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.935401911108 -710.935586660722 -0.000184749614 -710.935586608787 0.000000051936 -710.935586706555 -0.000000097769 -710.935586721398 -0.000000014842 -710.935586722453 -0.000000001055 -710.935586722478 -0.000000000025 -710.935586722494 -0.000000000016 -710.935586722 8 6.981833370082e+02 -4.211990749967e+03 1.518369367143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185319. IVT= 184293 IEndB= 184293 NGot= 939524096 MDV= 567745113 LenX= 567745113 LenY= 567690383 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= 27261 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 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 -9.953872 -9.925841 -9.922630 -9.916020 -9.912434 -9.909958 -9.909280 -9.908367 -9.907733 -9.902721 -9.900849 -9.898686 -9.897505 -9.896733 -9.896454 -9.893686 -9.892719 -9.891364 -0.799294 -0.779539 -0.750987 -0.721274 -0.711545 -0.700791 -0.689674 -0.661321 -0.639258 -0.618966 -0.614830 -0.605022 -0.571345 -0.529362 -0.516818 -0.512619 -0.507150 -0.448276 -0.444228 -0.437880 -0.427943 -0.400260 -0.391196 -0.387114 -0.385371 -0.378901 -0.369147 -0.365952 -0.363355 -0.358462 -0.354898 -0.353571 -0.349588 -0.344740 -0.341254 -0.339670 -0.332237 -0.317767 -0.308439 -0.304954 -0.298408 -0.295825 -0.286817 -0.280037 -0.263605 -0.247739 -0.218483 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0.848849 0.860759 0.883405 0.927209 0.934874 0.938372 0.953842 0.966815 0.972729 0.985907 0.996548 1.023212 1.033108 1.044784 1.073170 1.074594 1.084068 1.106823 1.115844 1.140595 1.146303 1.153120 1.160923 1.166579 1.178736 1.197686 1.208743 1.214351 1.229811 1.252986 1.258686 1.267584 1.331404 1.348181 1.379266 1.403245 1.419031 1.455358 1.501892 7.755016 22.292209 22.359712 22.553850 22.568590 22.574166 22.593956 22.620430 22.627983 22.641091 22.652715 22.662732 22.684529 22.690361 22.704853 22.713062 22.724493 22.812819 22.819719 15.956120 15.955266 15.955330 15.955060 15.954325 15.955152 15.955285 15.955122 15.954361 15.956353 15.956409 15.955514 15.955459 15.954669 15.954893 15.955364 15.955658 15.955901 1.366477 1.451298 1.016224 1.315497 1.464796 1.471704 1.393074 1.460530 1.469412 1.546346 1.441766 1.458449 1.446269 1.455395 1.447519 1.481418 1.356139 1.082760 1.027077 1.056659 1.156933 1.281772 1.035815 1.211600 0.959875 1.109533 1.258976 1.257012 0.977029 1.112556 1.183555 1.120131 1.143456 1.095682 1.159064 1.217139 1.164167 1.000878 1.304210 1.298743 1.181062 1.228963 1.401749 1.456685 0.866683 0.776208 1.190270 1.160346 1.179076 1.197453 1.429484 1.442886 1.440621 1.397440 1.454506 0.385567 0.236605 0.489580 0.937877 1.461212 1.068013 1.011170 1.495848 1.108137 1.160485 1.089796 1.121958 1.003976 1.093972 1.031660 1.083888 0.994222 1.068986 1.131042 1.082118 1.123947 1.123997 1.078647 1.167153 1.116307 1.150306 1.117036 1.180742 1.397574 1.216716 1.091191 1.321209 1.257000 1.206611 1.113076 1.153755 1.172474 1.323525 1.198911 1.258670 1.497870 1.371341 1.585299 1.453063 1.364446 1.360655 1.736026 1.626616 1.601434 1.476329 1.850771 1.771007 1.608202 1.776788 1.831665 1.553379 2.091052 1.880359 1.655490 1.707665 1.840567 1.957198 1.911446 2.084643 1.588437 2.018352 1.828117 1.755733 1.832709 2.076429 1.893339 2.073846 2.157076 1.658508 1.757599 1.788087 1.449430 2.008252 1.958426 1.734509 2.104226 2.185547 1.846343 2.027072 1.894474 1.653480 2.385127 2.178389 1.788362 2.882388 2.911604 2.786815 2.821307 2.000067 2.037846 2.203302 2.487300 2.287028 2.236730 2.392634 2.337492 2.237262 2.270587 2.431995 2.985162 2.981975 3.000548 2.999901 2.962119 2.967829 2.990935 3.067095 2.808745 2.764776 2.845241 2.617475 2.880788 2.929517 2.769650 2.744465 2.648420 2.673772 2.810844 2.675844 2.679283 2.759065 2.797912 2.858398 2.730044 2.975552 2.683796 2.661187 2.884078 2.760600 2.890134 2.708816 2.709327 2.843990 2.789552 2.889968 2.922942 3.443284 57.410664 57.407983 57.410529 57.410017 57.409876 57.412321 57.397807 57.395579 57.392256 57.399145 57.402563 57.398998 57.376017 57.393759 57.396893 57.395557 57.384740 57.387600 6.981833370082D+02 PT10876.900S 2018-03-15T17:01:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br 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 H 0.003675 -0.603849 -0.625868 0.468188 0.421859 0.109523 0.095889 0.391487 0.379182 -0.462529 -0.435606 -0.824693 -0.824729 -0.408485 -0.216129 -0.472014 -0.238790 -0.828660 -0.831866 0.232743 0.234608 0.221811 0.226595 0.246968 0.236460 0.234134 0.218444 0.239422 0.229246 0.234278 0.227538 0.246946 0.237294 0.225792 0.256051 0.256884 0.213363 0.224409 0.227350 0.233082 0.00000 -9.90996 -9.90928 -9.90837 -9.90773 -9.90272 -9.90085 -9.89869 -9.89750 -9.89673 -9.89645 -9.89369 -9.89272 -9.89136 -0.79929 -0.77954 -0.75099 -0.72127 -0.71154 -0.70079 -0.68967 -0.66132 -0.63926 -0.61897 -0.61483 -0.60502 -0.57135 -0.52936 -0.51682 -0.51262 -0.50715 -0.44828 -0.44423 -0.43788 -0.42794 -0.40026 -0.39120 -0.38711 -0.38537 -0.37890 -0.36915 -0.36595 -0.36336 -0.35846 -0.35490 -0.35357 -0.34959 -0.34474 -0.34125 -0.33967 -0.33224 -0.31777 -0.30844 -0.30495 -0.29841 -0.29583 -0.28682 -0.28004 -0.26361 -0.24774 -0.21848 -0.21323 -0.20815 -0.20374 -0.04227 -0.04105 -0.04103 -0.03044 -0.02633 0.03923 0.05279 0.05534 0.06700 0.07769 0.07815 0.09240 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1.25869 1.26758 1.33140 1.34818 1.37927 1.40324 1.41903 1.45536 1.50189 7.75502 22.29221 22.35971 22.55385 22.56859 22.57417 22.59396 22.62043 22.62798 22.64109 22.65272 22.66273 22.68453 22.69036 22.70485 22.71306 22.72449 22.81282 22.81972 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 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 -9.95387 -9.92584 -9.92263 -9.91602 -9.91243 -9.90996 -9.90928 -9.90837 -9.90773 -9.90272 -9.90085 -9.89869 -9.89750 -9.89673 -9.89645 -9.89369 -9.89272 -9.89136 -0.79929 -0.77954 -0.75099 -0.72127 -0.71154 -0.70079 -0.68967 -0.66132 -0.63926 -0.61897 -0.61483 -0.60502 -0.57135 -0.52936 -0.51682 -0.51262 -0.50715 -0.44828 -0.44423 -0.43788 -0.42794 -0.40026 -0.39120 -0.38711 -0.38537 -0.37890 -0.36915 -0.36595 -0.36336 -0.35846 -0.35490 -0.35357 -0.34959 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-0.92347 0.13858 0.27098 0.13787 0.21893 -0.14508 0.65321 -0.11447 0.84067 -0.13338 0.86920 0.81368 0.45447 -0.06592 -0.17826 0.90298 0.24052 0.26948 0.02601 0.03694 0.01528 -0.02244 -0.03306 0.00565 -0.00371 -0.01242 -0.05794 -0.08256 0.01827 -0.00052 0.08869 -0.06425 -0.04695 -0.00334 -0.02341 0.00728 0.01736 0.02008 0.02500 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.21337 0.78131 0.97084 1.35324 1.33768 0.21616 0.51962 0.55433 0.01159 0.03232 0.02553 1.17427 0.81407 0.71943 0.72114 0.85967 0.93555 0.87415 0.09100 0.29791 0.13682 1.17427 0.81408 0.71958 0.71863 0.86404 0.93381 0.87029 0.09438 0.28774 0.13551 1.17440 0.81389 0.75345 0.41066 0.89691 0.91214 0.76801 -0.15133 -0.20718 0.19713 1.17441 0.81388 0.75336 0.41018 0.89233 0.91539 0.76861 -0.14288 -0.20275 0.19851 1.17441 0.81381 0.74901 0.47278 0.89743 0.89589 0.77598 -0.09230 -0.00916 0.21728 1.17439 0.81381 0.74899 0.46503 0.90762 0.89158 0.77800 -0.07777 -0.02925 0.21178 1.17439 0.81389 0.75237 0.41203 0.90477 0.89525 0.77979 -0.13745 -0.19992 0.18454 1.17441 0.81393 0.75468 0.40290 0.90174 0.90729 0.76626 -0.17150 -0.10084 0.19566 1.17438 0.81402 0.75196 0.55167 0.91377 0.92678 0.77525 0.14927 0.13226 0.25922 1.17439 0.81403 0.75094 0.55116 0.91967 0.91986 0.77497 0.14010 0.13474 0.26353 1.17418 0.81426 0.72016 0.74345 0.93157 0.88093 0.92153 0.27083 0.18046 0.22448 1.17418 0.81428 0.72037 0.74335 0.93027 0.88448 0.91805 0.23572 0.18078 0.23346 1.17453 0.81385 0.74166 0.74304 0.74383 0.94457 0.83396 0.01136 0.09612 0.27361 1.17437 0.81406 0.75421 0.51646 0.91024 0.93502 0.77734 -0.01376 0.13193 0.21918 1.17439 0.81405 0.75163 0.55532 0.92685 0.91249 0.77335 0.20249 0.08010 0.25702 1.17440 0.81414 0.75399 0.51938 0.91334 0.93318 0.76284 -0.00019 0.12761 0.23943 1.17417 0.81427 0.71965 0.75157 0.91215 0.89744 0.92890 0.21277 0.20467 0.23975 1.17420 0.81429 0.72217 0.73732 0.90537 0.90597 0.91837 0.20967 0.20131 0.23004 0.51353 0.25610 0.51632 0.24910 0.51363 0.25893 0.51627 0.25398 0.51603 0.24612 0.51718 0.25406 0.51423 0.24104 0.50819 0.25475 0.50899 0.25212 0.50930 0.26250 0.50782 0.26180 0.51402 0.24909 0.51320 0.23884 0.51721 0.25242 0.51657 0.26012 0.50617 0.23668 0.50596 0.23664 0.51486 0.23641 0.50867 0.26778 0.50812 0.26537 0.51215 0.25850 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 Br 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 H -0.015999 -0.624023 -0.612323 0.431926 0.418943 0.104860 0.115817 0.420342 0.355465 -0.448583 -0.443385 -0.861851 -0.834942 -0.376530 -0.219071 -0.447683 -0.238117 -0.855358 -0.818698 0.230367 0.234579 0.227445 0.229754 0.237852 0.228755 0.244725 0.237054 0.238888 0.228205 0.230376 0.236890 0.247959 0.230371 0.223311 0.257146 0.257398 0.248731 0.223549 0.226504 0.229352 0.00000 -8.95999764e-01 2.22482018e-01 -1.43110767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2774 0.5655 -0.3638 2.3746 -132.4390 -112.4227 -129.3565 10.2245 1.2956 0.0281 -7.6996 12.3167 -4.6171 10.2245 1.2956 0.0281 -291.0316 28.8437 -8.3023 -56.6022 34.0587 -12.5026 -51.8263 8.0088 -3.5994 1.8573 -11273.2653 -1569.6005 -290.6592 275.3701 67.8465 61.7297 19.6720 14.8085 11.2529 -2036.4999 -2012.0830 -325.4217 -12.3330 -3.3159 69.9471 0 -710.9355867 8.305E-9 1.258E-5 -5.7244803,9.157187,-3.4327068,7.601672,0.9632594,0.0208763 C01 [X(C18H21Br1)] -0.8959998 0.222482 -0.1431108 @ 0.000006365 -0.000015947 0.000007461 0.000022035 0.000007103 -0.000006681 -0.000053260 0.000022927 -0.000005800 0.000001514 -0.000027240 -0.000002571 0.000027180 -0.000022469 0.000000195 -0.000020608 -0.000008109 -0.000002754 0.000019091 -0.000003733 0.000009806 0.000018902 0.000022474 0.000002877 -0.000023457 0.000010741 0.000002212 0.000002809 -0.000000485 0.000008630 -0.000014737 0.000014183 -0.000003858 0.000005966 0.000045316 -0.000007789 -0.000005416 0.000004848 -0.000008256 0.000002376 -0.000008038 0.000004548 0.000006698 0.000012040 0.000001419 -0.000010761 -0.000028133 -0.000000020 0.000021027 0.000002629 -0.000000949 -0.000030800 0.000000630 0.000012487 0.000013764 -0.000002439 0.000003599 0.000008986 -0.000004780 -0.000001840 -0.000006435 -0.000008297 0.000005408 0.000016547 -0.000009332 -0.000002820 0.000001207 -0.000000370 -0.000000141 0.000000476 0.000004107 0.000001861 -0.000001495 -0.000002403 -0.000007143 -0.000008701 -0.000000148 -0.000003720 0.000000499 -0.000008216 -0.000011610 0.000000483 -0.000016167 0.000002436 0.000001166 0.000001455 0.000007737 0.000010841 -0.000005369 0.000010117 0.000009654 -0.000000547 0.000014743 0.000000401 0.000002059 0.000006186 0.000000172 -0.000000161 -0.000004339 -0.000009614 -0.000003514 -0.000006013 -0.000001352 0.000028236 -0.000021338 0.000005683 0.000001150 -0.000017026 -0.000011902 0.000014933 -0.000007415 0.000001357 -0.000007866 0.000008244 -0.000003173 -0.000003039 0.000009326 -0.000003487 -0.000008029 0.000002791 296.0965999999998 AuxInfo=1/0/N:19,13,12,18,17,16,11,3,2,10,15,9,7,6,8,5,4,14,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40BrCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s4;s5;s6;s7;s1s8;s10s14;s9;s11s16;s8;s9;s2;s2;s3;s3;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271651 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H21Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0965999999998 0 1 AuxInfo=1/0/N:19,13,12,18,17,16,11,3,2,10,15,9,7,6,8,5,4,14,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40BrCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s4;s5;s6;s7;s1s8;s10s14;s9;s11s16;s8;s9;s2;s2;s3;s3;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9369.inp" -scrdir="/scratch/" chk=000271651-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 000271651 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 79 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 1 78.9183361 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 1.0078250 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 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| 0.000154 0.000044 0.058171 0.014440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.924855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.5024535893 233 535 233 68 68 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 0 296.0965999999998 AuxInfo=1/0/N:19,13,12,18,17,16,11,3,2,10,15,9,7,6,8,5,4,14,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40BrCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s4;s5;s6;s7;s1s8;s10s14;s9;s11s16;s8;s9;s2;s2;s3;s3;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.313205 0.000000 7.046481 1.564567 0.000000 4.792196 1.523950 2.570549 0.000000 8.545709 2.569113 1.524315 3.925059 0.000000 4.283420 2.593629 3.363720 1.429707 4.738899 0.000000 9.310079 3.352914 2.589158 4.733231 1.428500 5.791290 0.000000 2.953219 3.900815 4.629007 2.483377 6.077739 1.434835 7.076871 0.000000 10.713093 4.612525 3.887977 6.065230 2.469920 7.066773 1.430434 8.401603 0.000000 4.223786 2.521028 3.462221 1.417357 4.777852 2.456084 5.276951 2.843906 6.658194 0.000000 9.361143 3.469592 2.526512 4.782252 1.419646 5.285492 2.457753 6.669849 2.827992 5.857977 0.000000 5.497975 3.036829 3.525643 2.569164 4.635904 1.524216 5.899659 2.549559 7.003581 3.861063 4.758705 0.000000 8.876338 3.525032 3.051339 4.647751 2.579369 5.918904 1.522000 7.037763 2.539158 4.768069 3.869123 6.398344 0.000000 1.978108 4.336831 5.128928 2.814674 6.608501 2.441777 7.393763 1.417175 8.780861 2.414638 7.432311 3.837044 7.057056 0.000000 2.901199 3.835156 4.685520 2.465899 6.089225 2.853029 6.637641 2.480979 8.035654 1.408039 7.117380 4.377167 6.072233 1.405836 0.000000 11.346755 5.147556 4.360047 6.628292 2.837331 7.417570 2.462100 8.811589 1.415876 7.449234 2.434885 7.057994 3.843452 9.390031 8.816547 0.000000 10.740584 4.688104 3.837886 6.090568 2.464578 6.644243 2.849161 8.046089 2.458389 7.114304 1.409023 6.060431 4.370692 8.797501 8.421540 1.411315 0.000000 3.197444 5.174925 5.774627 3.887429 7.173512 2.581616 8.302871 1.518092 9.575685 4.361604 7.550555 2.975309 8.408807 2.546803 3.859641 9.831897 8.915097 0.000000 11.681707 5.747766 5.153546 7.150956 3.869407 8.284485 2.564607 9.568297 1.519673 7.526961 4.347486 8.368637 2.935862 9.790898 8.891582 2.536380 3.841939 10.829262 0.000000 6.852098 1.105881 2.181246 2.191641 2.763234 2.835159 3.664422 4.227803 4.700187 3.365030 3.255228 2.801073 4.154648 4.893763 4.585796 4.983700 4.380095 5.317382 5.918471 0.000000 6.721467 1.105493 2.182696 2.157895 2.795517 3.461397 3.086833 4.628687 4.317705 2.598081 3.899280 4.076714 2.917907 4.792947 3.998404 5.085371 4.923419 6.006142 5.225308 1.765823 0.000000 6.794901 2.180640 1.106284 2.770892 2.191261 3.685304 2.829108 4.729341 4.215152 3.249941 3.368400 4.170597 2.819848 4.975212 4.381107 4.913887 4.585355 5.956299 5.292076 3.084136 2.525457 0.000000 6.914723 2.184682 1.105782 2.793907 2.159379 3.097346 3.459814 4.328707 4.617060 3.887036 2.605106 2.929683 4.093775 5.064055 4.917015 4.819744 4.006501 5.250836 5.988284 2.535123 3.087707 1.767237 0.000000 5.065663 2.696961 3.563777 2.175473 4.663478 3.448373 4.861457 3.940360 6.210951 1.096467 5.895911 4.741624 4.093545 3.408544 2.165130 7.164047 7.038513 5.457996 6.896940 3.623350 2.328383 3.219877 4.250712 0.000000 9.019994 3.572002 2.698445 4.665312 2.174268 4.867683 3.447853 6.216465 3.925379 5.891893 1.097415 4.087353 4.750108 7.143535 7.037919 3.430657 2.174545 6.916486 5.444866 3.234057 4.263775 3.622693 2.330477 6.129160 0.000000 6.418875 2.541807 2.951107 2.676711 3.800558 2.187476 5.085412 3.476761 6.082253 4.088257 3.789124 1.100019 5.760645 4.627395 4.901569 6.049098 5.037451 4.066071 7.476894 2.039902 3.579676 3.818296 2.432506 4.778579 3.144768 0.000000 5.712096 3.740061 3.809859 3.282055 4.916401 2.187383 6.262545 2.896425 7.349699 4.495942 4.916118 1.106791 6.830387 4.219627 4.892768 7.321864 6.228855 2.987513 8.765684 3.629370 4.830634 4.351334 2.951318 5.395998 4.108369 1.778435 0.000000 5.638272 3.848820 4.535427 3.326864 5.544325 2.185638 6.785440 2.838555 7.820250 4.522734 5.552351 1.105615 7.307279 4.176474 4.883853 7.797910 6.765091 2.878839 9.178965 3.413135 4.800421 5.227795 3.987450 5.436865 4.835492 1.775995 1.779383 0.000000 9.601013 4.564952 3.909329 5.600744 3.359625 6.856874 2.181224 7.913781 2.793294 5.606881 4.544700 7.358137 1.106232 7.857566 6.829420 4.151158 4.870305 9.281598 2.764240 5.231116 3.990359 3.496126 4.870973 4.875857 5.469415 6.744022 7.702388 8.308720 0.000000 9.071192 3.750895 3.711248 4.868845 3.264054 6.217878 2.183429 7.322256 2.908129 4.875571 4.478956 6.762073 1.108366 7.264264 6.190606 4.229008 4.874279 8.741431 2.998399 4.272230 2.882263 3.612732 4.804173 4.075184 5.372571 6.110620 7.340888 7.570111 1.773668 0.000000 7.857329 3.010975 2.589453 3.864905 2.711763 5.154760 2.194653 6.160400 3.471686 3.839176 4.122974 5.816214 1.100960 6.085043 5.081698 4.651329 4.918397 7.559041 4.024353 3.870461 2.485003 2.069628 3.622212 3.184468 4.816071 5.337557 6.222719 6.763390 1.780197 1.782318 0.000000 2.979196 4.703895 5.515039 3.458764 6.862225 3.946240 7.247019 3.466602 8.638881 2.183131 7.985769 5.470327 6.481315 2.177679 1.093249 9.533384 9.252724 4.724439 9.355777 5.509956 4.678792 5.073203 5.843020 2.505849 7.989107 5.977298 5.966233 5.954310 7.137893 6.528377 5.472902 0.000000 12.433612 6.204604 5.456605 7.698749 3.934012 8.481037 3.452393 9.884274 2.173576 8.509669 3.430306 8.068251 4.711735 10.472950 9.886498 1.096689 2.177101 10.884533 2.724584 5.983350 6.093862 5.994413 5.893345 8.188077 4.338887 7.034502 8.326456 8.761659 4.880160 4.996197 5.607704 10.587848 0.000000 11.433199 5.517360 4.704832 6.861321 3.456345 7.249567 3.944911 8.643254 3.450429 7.981333 2.178691 6.465252 5.466400 9.511373 9.251198 2.179654 1.095759 9.373391 4.715283 5.073497 5.851203 5.508714 4.683646 7.989858 2.508958 5.433463 6.554220 7.071043 5.943724 5.949418 5.996787 10.132671 2.510872 0.000000 2.997257 5.860609 6.265085 4.539933 7.709758 3.332270 8.831786 2.171609 10.138065 4.854005 8.120072 3.780646 8.879445 2.831837 4.177572 10.424084 9.507824 1.105485 11.381876 6.132964 6.690996 6.294831 5.686052 5.929049 7.476940 4.862720 3.534634 3.835550 9.670328 9.296774 7.967455 4.914626 11.490100 9.974202 0.000000 3.100055 5.833218 6.625547 4.515449 7.998261 3.293070 9.084123 2.173671 10.345302 4.859437 8.380325 3.701302 9.144074 2.881456 4.214086 10.613653 9.716883 1.106284 11.566161 5.894299 6.574696 6.841904 6.182272 5.933320 7.761948 4.754036 3.888619 3.328838 10.054568 9.372236 8.304999 4.965432 11.653170 10.165099 1.770512 0.000000 4.295471 5.185932 5.671662 4.129422 6.960010 2.705251 8.198064 2.188669 9.386615 4.905392 7.133582 2.486806 8.502424 3.471836 4.666726 9.486431 8.457347 1.099339 10.723499 5.152655 6.130079 6.011856 5.001463 5.984941 6.382611 3.566936 2.314227 2.237663 9.398023 8.880433 7.740737 5.620584 10.506879 8.804236 1.784343 1.785206 0.000000 11.489040 5.663158 5.353563 7.025986 4.228728 8.249140 2.876836 9.497702 2.187667 7.275693 4.876439 8.457573 2.862972 9.620853 8.634555 3.296726 4.517173 10.823560 1.106971 5.839766 4.962118 5.482451 6.299128 6.551397 5.955434 7.594604 8.975590 9.214786 2.817976 2.513097 3.946930 9.028529 3.527028 5.422601 11.425602 11.482523 10.791781 0.000000 11.789214 6.154063 5.407639 7.454325 4.251742 8.619082 2.912546 9.831660 2.187060 7.703663 4.871234 8.808748 2.942680 9.960444 9.010661 3.263018 4.488993 11.118852 1.107603 6.493000 5.633260 5.328545 6.239647 7.023848 5.947233 7.990826 9.129298 9.695657 2.362969 3.194133 3.957680 9.398181 3.473157 5.381022 11.580730 11.902396 11.070194 1.775713 0.000000 12.696019 6.638790 6.035183 8.089460 4.643845 9.165338 3.478978 10.489702 2.174312 8.544340 4.842054 9.125409 4.028018 10.783031 9.923333 2.620496 4.030340 11.703864 1.103187 6.684832 6.162674 6.263934 6.789631 7.943658 5.918296 8.174809 9.506149 9.891263 3.840132 4.045799 5.112043 10.416601 2.340546 4.707852 12.282524 12.437491 11.531177 1.785648 1.784476 0.000000 C18H21Br 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 0 296.0965999999998 AuxInfo=1/0/N:19,13,12,18,17,16,11,3,2,10,15,9,7,6,8,5,4,14,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40BrCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s4;s5;s6;s7;s1s8;s10s14;s9;s11s16;s8;s9;s2;s2;s3;s3;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8652266 0.0947300 0.0867237 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= 12090 NPrTT= 60132 LenC2= 10669 LenP2D= 33901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.87D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 226 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -710.571167705662 -710.697572630663 -0.126404925001 -710.929737174730 -0.232164544067 -710.925109140168 0.004628034563 -710.934753874432 -0.009644734265 -710.935566511597 -0.000812637165 -710.935584900601 -0.000018389004 -710.935586585854 -0.000001685253 -710.935586803909 -0.000000218055 -710.935586842104 -0.000000038196 -710.935586846854 -0.000000004749 -710.935586847030 -0.000000000177 -710.935586847023 0.000000000007 -710.935586847 13 6.981832492994e+02 -4.211990503602e+03 1.518369213866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185707. IVT= 184681 IEndB= 184681 NGot= 939524096 MDV= 567744725 LenX= 567744725 LenY= 567689995 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523459 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378012947. 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= 27261 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. 122 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.83D+02 8.55D+00. AX will form 122 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.45D+01 1.55D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.48D-01 4.28D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.28D-05 9.86D-04. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 8.16D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.38D-12 7.24D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.84D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.125 4.203 217.648 17.564 -3.742 109.955 489.719 11.070 429.499 44.525 -10.055 182.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3399.400S 2018-03-15T17:15:28.000+01:00 -9.95388 -9.92584 -9.92263 -9.91602 -9.91244 -9.90996 -9.90928 -9.90837 -9.90774 -9.90272 -9.90085 -9.89869 -9.89751 -9.89673 -9.89645 -9.89369 -9.89272 -9.89137 -0.79930 -0.77954 -0.75099 -0.72127 -0.71155 -0.70079 -0.68967 -0.66132 -0.63926 -0.61897 -0.61483 -0.60502 -0.57135 -0.52936 -0.51682 -0.51262 -0.50715 -0.44828 -0.44423 -0.43789 -0.42794 -0.40026 -0.39120 -0.38712 -0.38537 -0.37890 -0.36915 -0.36595 -0.36336 -0.35846 -0.35490 -0.35357 -0.34959 -0.34474 -0.34125 -0.33967 -0.33224 -0.31777 -0.30844 -0.30496 -0.29841 -0.29583 -0.28682 -0.28004 -0.26360 -0.24774 -0.21848 -0.21323 -0.20814 -0.20374 -0.04228 -0.04104 -0.04103 -0.03044 -0.02633 0.03923 0.05276 0.05532 0.06699 0.07769 0.07814 0.09240 0.09711 0.10077 0.10881 0.11449 0.11935 0.12110 0.12981 0.13494 0.13738 0.14296 0.14457 0.14929 0.15269 0.15901 0.16071 0.16387 0.16953 0.17429 0.17782 0.18259 0.18746 0.19671 0.19885 0.20919 0.21678 0.21963 0.23397 0.23748 0.24052 0.25315 0.25569 0.26163 0.26863 0.27938 0.28153 0.28640 0.29507 0.30362 0.30615 0.31021 0.31613 0.32222 0.33629 0.33955 0.34323 0.34637 0.35781 0.36561 0.36722 0.36982 0.37655 0.37868 0.38093 0.38569 0.39050 0.39219 0.39940 0.40512 0.40824 0.41432 0.42056 0.42666 0.43379 0.43500 0.44103 0.44423 0.44638 0.45770 0.46647 0.46943 0.47556 0.48577 0.50301 0.50935 0.52064 0.52168 0.53831 0.56110 0.56782 0.57836 0.59552 0.60569 0.61465 0.62884 0.63408 0.63903 0.67954 0.70469 0.71671 0.73948 0.76300 0.77034 0.79781 0.81101 0.81593 0.84884 0.86075 0.88340 0.92721 0.93487 0.93837 0.95383 0.96682 0.97273 0.98590 0.99655 1.02321 1.03311 1.04478 1.07317 1.07460 1.08408 1.10682 1.11584 1.14060 1.14631 1.15312 1.16092 1.16658 1.17874 1.19768 1.20875 1.21437 1.22981 1.25298 1.25868 1.26759 1.33141 1.34818 1.37927 1.40325 1.41904 1.45537 1.50190 7.75499 22.29221 22.35971 22.55385 22.56859 22.57416 22.59396 22.62043 22.62798 22.64108 22.65271 22.66273 22.68453 22.69036 22.70485 22.71306 22.72449 22.81282 22.81972 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 Br 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 H -0.016029 -0.624035 -0.612278 0.431924 0.418914 0.104824 0.115715 0.420330 0.355582 -0.448533 -0.443337 -0.861851 -0.834946 -0.376500 -0.219092 -0.447692 -0.238128 -0.855330 -0.818702 0.230375 0.234567 0.227447 0.229727 0.237833 0.228738 0.244727 0.237049 0.238890 0.228209 0.230377 0.236887 0.247971 0.230376 0.223313 0.257144 0.257398 0.248733 0.223552 0.226505 0.229349 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 Br C C C C C C C C C C C C C C C C C C -0.016029 -0.159092 -0.155105 0.431924 0.418914 0.104824 0.115715 0.420330 0.355582 -0.210701 -0.214600 -0.141185 -0.139473 -0.376500 0.028878 -0.217317 -0.014815 -0.092055 -0.139297 0.00000 9.06773397e-01 1.85232266e-01 1.28125092e-01 3.13125094e+02 4.20326432e+00 2.17647670e+02 1.75640243e+01 -3.74234875e+00 1.09955461e+02 -3.3201 -0.0006 -0.0004 -0.0002 6.1247 13.3770 24.8076 28.6743 33.0357 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 24.7730 28.5533 33.0142 70.8249 72.9957 94.6580 112.2934 118.0999 134.5151 164.4849 167.5243 190.5136 197.7444 232.9060 257.7123 266.0350 304.0506 313.5693 349.5283 357.4712 365.0030 384.6262 456.0173 476.3474 491.8136 498.3096 510.0606 511.8656 529.5945 562.1681 580.9968 595.9880 652.7760 693.7986 735.7458 748.6842 781.4247 793.0983 810.9386 816.4108 822.3872 886.0117 896.4632 910.9836 949.4715 972.2712 987.0171 991.9867 999.5193 1002.4056 1023.0779 1026.5619 1049.5671 1051.6516 1056.9685 1080.8780 1092.8545 1128.2261 1152.1234 1176.1151 1185.4908 1196.4658 1216.6680 1249.0220 1251.2306 1263.5404 1280.6748 1284.4769 1332.9883 1351.3265 1369.2287 1393.1313 1396.2660 1402.7842 1405.1547 1412.0879 1435.2941 1439.7536 1454.5344 1461.7977 1463.7453 1465.9697 1475.1593 1479.8028 1482.8207 1486.8763 1494.1793 1504.3529 1512.1910 1577.6307 1585.9190 1596.8377 1605.6014 2967.9849 2970.6518 2981.3965 2986.9760 2993.9308 3004.6277 3037.1380 3037.7044 3042.2335 3052.4744 3057.5146 3061.3719 3083.5154 3100.4029 3108.8158 3110.4608 3119.8969 3121.8886 3125.0655 3150.9449 3170.2343 4.7374 3.6572 4.9762 1.8572 3.9416 1.3870 1.3896 2.5877 3.3690 1.3063 2.2107 2.3613 1.5216 2.9981 4.0534 3.0154 3.9699 2.3564 2.6957 3.8993 2.5173 2.6621 2.5558 4.1128 3.5735 3.8212 3.0506 3.2620 4.3942 5.2388 3.7437 5.1171 4.2193 3.7973 2.3327 2.9212 1.4013 1.5646 2.5438 3.6960 1.7651 2.3461 1.7055 1.8239 1.3906 1.3694 1.6962 1.7115 2.4662 1.4689 1.4280 1.5651 1.6181 1.6583 1.7821 1.9435 1.9295 2.0855 1.2952 1.1780 1.9728 3.4463 2.1996 2.0797 1.5971 2.0757 1.2329 1.7491 1.4442 5.5355 5.5760 1.2477 1.2632 1.4485 1.2205 2.4173 2.4118 1.7194 2.7660 1.1044 1.0790 1.0599 1.1609 1.2079 1.1675 1.0949 1.0816 1.0938 1.0943 6.0992 7.1197 6.6234 6.0076 1.0380 1.0413 1.0406 1.0401 1.0596 1.0604 1.0986 1.0964 1.0959 1.0972 1.0967 1.1034 1.0979 1.0951 1.0946 1.0867 1.0954 1.0906 1.0895 1.0992 1.0954 0.0017 0.0018 0.0032 0.0055 0.0124 0.0073 0.0103 0.0213 0.0359 0.0208 0.0366 0.0505 0.0351 0.0958 0.1586 0.1257 0.2162 0.1365 0.1940 0.2936 0.1976 0.2320 0.3131 0.5498 0.5093 0.5590 0.4676 0.5036 0.7261 0.9755 0.7446 1.0709 1.0593 1.0769 0.7440 0.9647 0.5041 0.5798 0.9856 1.4515 0.7033 1.0851 0.8075 0.8918 0.7386 0.7627 0.9736 0.9923 1.4517 0.8696 0.8806 0.9718 1.0502 1.0806 1.1730 1.3378 1.3577 1.5640 1.0130 0.9601 1.6335 2.9067 1.9184 1.9115 1.4732 1.9525 1.1914 1.7002 1.5119 5.9556 6.1592 1.4267 1.4510 1.6794 1.4199 2.8399 2.9274 2.0999 3.4478 1.3905 1.3621 1.3421 1.4884 1.5585 1.5125 1.4261 1.4228 1.4585 1.4744 8.9440 10.5505 9.9507 9.1248 5.3874 5.4143 5.4497 5.4674 5.5957 5.6402 5.9706 5.9609 5.9761 6.0231 6.0406 6.0925 6.1502 6.2022 6.2331 6.1945 6.2823 6.2627 6.2689 6.4297 6.4864 0.2095 0.2622 0.0113 0.0266 0.0472 0.1456 0.1846 0.0176 0.0456 1.1782 0.4991 1.2398 1.3351 0.7763 2.3497 9.4156 6.6783 0.7469 2.5325 3.3178 0.7673 0.2161 0.4902 0.4320 0.2303 1.1501 0.0867 0.3519 3.0558 4.4188 7.0321 6.8786 0.4997 1.8665 17.4248 3.6539 11.7753 20.2128 20.3993 19.7356 22.0029 5.2029 10.8088 7.0001 0.4843 0.0576 8.1021 4.3875 6.9613 33.6365 17.0321 1.4061 0.5200 1.0373 40.2393 0.6611 8.4510 11.4597 6.9929 0.4515 8.2118 0.2719 0.9603 0.7663 3.0262 0.4000 0.0177 7.0921 0.0449 1.3928 0.8519 2.4147 3.8916 38.7215 16.1738 0.6464 39.6015 1.8087 10.1586 8.7618 0.7825 23.7052 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