Gaussian 09 GINC-KIMIK2021 CBGUSER 000032934 EM64L-G09RevD.01 3-May-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 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,12,8,11,6,9,4,7,2,5,1,3/CRV:3.3,5.3/rA:39CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7392.inp" -scrdir="/scratch/" chk=000032934.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032934 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 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 12 12 13 13 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 12 35 13 36 37 38 39 1.5313 1.5303 1.0972 1.0971 1.5303 1.0971 1.0972 1.5314 1.0966 1.0967 1.5305 1.0965 1.0968 1.5319 1.0966 1.0965 1.5287 1.0969 1.0967 1.5323 1.0977 1.0977 1.5204 1.0963 1.0962 1.5019 1.0969 1.0972 1.0945 1.0946 1.0947 1.3409 1.0872 1.4928 1.0867 1.0943 1.0946 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 9 9 12 11 11 13 12 12 12 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 35 13 36 36 37 38 39 38 39 39 113.4319 109.0418 108.9322 109.2691 109.1999 106.7493 113.4412 109.1577 108.798 109.1546 109.3268 106.7452 111.2029 109.547 109.4256 109.7196 109.6598 107.1984 111.2046 109.5798 109.3977 109.8471 109.532 107.1912 111.2051 109.7787 109.6317 109.3838 109.5325 107.2221 111.3345 109.682 109.4811 109.4492 109.6642 107.1353 113.4547 109.1435 109.0936 109.1899 109.1494 106.5807 111.4915 109.8575 109.8636 109.087 109.2153 107.2241 113.3635 109.2498 109.0561 108.0464 110.4767 106.4039 110.2604 110.9951 111.0084 108.0861 108.0783 108.3064 123.7382 116.7211 119.5384 123.8318 119.6222 116.5458 109.904 112.3025 109.8939 108.1586 108.328 108.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 35 35 11 11 11 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 13 36 13 36 37 38 39 37 38 39 -178.9556 -57.0018 59.1305 59.0341 -179.012 -62.8797 -57.1137 64.8402 -179.0275 179.4936 -59.0545 58.1981 -58.6227 62.8292 -179.9183 57.8011 179.253 -63.4945 -177.0608 61.3039 -55.9427 60.9837 -60.6516 -177.8983 -55.4421 -177.0774 65.6759 -178.6953 -57.5081 60.0294 59.9537 -178.8592 -61.3216 -57.5368 63.6503 -178.8122 178.4536 57.1645 -60.1224 -60.067 178.644 61.357 57.4143 -63.8748 178.8383 -178.8147 59.1873 -56.905 59.7672 -62.2309 -178.3231 -57.4813 -179.4793 64.4284 178.628 57.5733 -60.1513 -59.9472 178.9981 61.2736 57.3108 -63.7439 178.5315 179.1461 58.5958 -57.3232 -58.8817 -179.432 64.649 57.2675 -63.2828 -179.2018 179.949 60.2061 -60.3092 -58.5478 -178.2908 61.1939 58.3515 -61.3914 178.0933 117.5388 -63.0233 -121.2319 58.2059 -5.2099 174.228 179.5069 -0.3786 0.084 -179.8015 -120.3869 0.0615 120.4903 59.5019 179.9503 -59.6209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 6782 LenP2D= 21515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.16D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00295 0.00347 0.00350 0.00353 0.00360 0.00364 0.00383 0.00392 0.00498 0.00862 0.01628 0.01692 0.02847 0.03436 0.03442 0.03445 0.03455 0.03460 0.03466 0.03490 0.03544 0.04069 0.04552 0.04801 0.04806 0.04808 0.04809 0.04818 0.04836 0.04879 0.05447 0.05538 0.05623 0.07189 0.07273 0.08236 0.08439 0.08451 0.08457 0.08468 0.08472 0.08481 0.08484 0.09227 0.12219 0.12278 0.12283 0.12288 0.12296 0.12303 0.12310 0.12312 0.12904 0.15895 0.15992 0.16000 0.16000 0.16011 0.16034 0.16046 0.16243 0.20919 0.21885 0.21906 0.21909 0.21912 0.21916 0.21928 0.21964 0.22031 0.22170 0.24933 0.28306 0.29271 0.29290 0.29330 0.29387 0.29400 0.29612 0.30170 0.31657 0.32501 0.33843 0.33912 0.33940 0.33964 0.33997 0.34000 0.34004 0.34019 0.34028 0.34043 0.34046 0.34053 0.34061 0.34065 0.34073 0.34087 0.34100 0.34117 0.34232 0.34279 0.34303 0.34313 0.34342 0.34508 0.35015 0.35166 0.36701 0.58609 RFO step: Lambda=-6.59163699D-09. 1 2 0.00055149 0.00000020 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.92014 2.92052 2.09835 2.09827 2.92058 2.09813 2.09830 2.92003 2.09824 2.09783 2.92011 2.09837 2.09840 2.91978 2.09820 2.09868 2.92147 2.09837 2.09830 2.93411 2.09471 2.09771 2.91776 2.09635 2.09635 2.86216 2.10048 2.09428 2.08951 2.09111 2.09117 2.56832 2.08401 2.85937 2.08228 2.09352 2.08745 2.09353 1.98025 1.90618 1.90726 1.90569 1.90670 1.85348 1.97740 1.90831 1.90661 1.90717 1.90660 1.85367 1.97653 1.90667 1.90762 1.90652 1.90867 1.85382 1.98035 1.90673 1.90567 1.90708 1.90628 1.85345 1.97914 1.90777 1.90668 1.90709 1.90559 1.85335 1.97776 1.90801 1.90924 1.90549 1.90569 1.85353 1.96914 1.91624 1.90849 1.90472 1.90549 1.85633 1.97305 1.90478 1.90410 1.91206 1.91190 1.85414 1.97421 1.88537 1.91168 1.91326 1.91570 1.85992 1.94734 1.93687 1.93723 1.88127 1.88098 1.87730 2.18653 2.02386 2.07276 2.18690 2.06711 2.02917 1.94196 1.94417 1.94141 1.88501 1.86231 1.88568 -3.14146 -1.00974 1.01198 1.01151 -3.13995 -1.11824 -1.00915 1.12256 -3.13890 -3.12480 -0.99570 1.02584 -0.99431 1.13478 -3.12686 1.02577 -3.12832 -1.10678 -3.12884 1.02187 -0.99818 1.02199 -1.11048 -3.13053 -0.99909 -3.13156 1.13157 -3.14105 -1.00863 1.01244 1.01295 -3.13781 -1.11674 -1.00909 1.12333 -3.13878 3.14068 1.01108 -1.01177 -1.01023 -3.13983 1.12051 1.01036 -1.11924 3.14109 -3.12813 1.02641 -1.00404 1.02226 -1.10639 -3.13684 -0.99783 -3.12648 1.12626 -3.13509 1.01562 -1.00332 -1.00409 -3.13657 1.12768 1.01538 -1.11710 -3.13603 3.09112 0.97014 -1.04909 -1.05694 3.10526 1.08604 0.96533 -1.15565 3.10832 -3.14102 1.04381 -1.04278 -1.01262 -3.11097 1.08561 1.01477 -1.08358 3.11300 2.11384 -1.01859 -2.06414 1.08661 -0.02691 3.12384 -3.13699 0.00590 -0.00479 3.13810 -2.10112 0.00331 2.10821 1.03920 -3.13955 -1.03465 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00007 -0.00002 0.00000 0.00003 0.00001 0.00004 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0.00004 0.00004 0.00005 0.00004 0.00009 0.00010 0.00009 0.00052 0.00047 0.00058 0.00053 0.00047 0.00042 -0.00013 -0.00005 -0.00007 0.00000 0.00011 0.00010 0.00011 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00005 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00014 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00007 -0.00007 0.00008 0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00009 0.00006 0.00008 -0.00010 -0.00007 -0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00002 0.00002 0.00001 0.00004 0.00010 0.00007 0.00011 0.00011 0.00007 0.00011 0.00007 0.00003 0.00008 -0.00078 -0.00078 -0.00074 -0.00078 -0.00077 -0.00074 -0.00076 -0.00075 -0.00072 0.00016 0.00020 0.00015 0.00019 0.00023 0.00018 0.00019 0.00023 0.00018 -0.00025 -0.00028 -0.00025 -0.00028 -0.00031 -0.00028 -0.00028 -0.00032 -0.00029 -0.00044 -0.00044 -0.00044 -0.00048 -0.00048 -0.00048 -0.00044 -0.00044 -0.00044 -0.00002 -0.00008 0.00003 0.00003 -0.00003 0.00008 -0.00002 -0.00008 0.00003 -0.00047 -0.00049 -0.00050 -0.00051 -0.00052 -0.00053 -0.00046 -0.00048 -0.00049 0.00014 0.00017 0.00016 0.00011 0.00014 0.00013 0.00017 0.00020 0.00019 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 0.00058 0.00070 0.00064 0.00076 0.00047 0.00060 0.00011 -0.00001 -0.00002 -0.00014 0.00018 0.00015 0.00020 0.00030 0.00027 0.00032 2.92012 2.92052 2.09835 2.09827 2.92059 2.09813 2.09829 2.92006 2.09825 2.09783 2.92015 2.09837 2.09840 2.91983 2.09820 2.09868 2.92145 2.09838 2.09830 2.93397 2.09471 2.09771 2.91776 2.09636 2.09636 2.86220 2.10049 2.09430 2.08950 2.09111 2.09117 2.56830 2.08403 2.85939 2.08229 2.09352 2.08745 2.09352 1.98021 1.90620 1.90727 1.90570 1.90669 1.85349 1.97738 1.90830 1.90666 1.90716 1.90658 1.85369 1.97655 1.90669 1.90760 1.90650 1.90863 1.85385 1.98030 1.90673 1.90569 1.90708 1.90629 1.85348 1.97909 1.90775 1.90670 1.90711 1.90561 1.85338 1.97775 1.90798 1.90923 1.90553 1.90570 1.85354 1.96914 1.91616 1.90842 1.90481 1.90556 1.85630 1.97303 1.90480 1.90410 1.91208 1.91189 1.85414 1.97430 1.88543 1.91176 1.91316 1.91563 1.85986 1.94732 1.93686 1.93721 1.88129 1.88101 1.87730 2.18650 2.02387 2.07278 2.18689 2.06712 2.02917 1.94190 1.94415 1.94143 1.88504 1.86232 1.88572 -3.14136 -1.00967 1.01209 1.01162 -3.13988 -1.11812 -1.00909 1.12260 -3.13883 -3.12558 -0.99648 1.02510 -0.99509 1.13401 -3.12759 1.02501 -3.12907 -1.10749 -3.12869 1.02207 -0.99803 1.02218 -1.11025 -3.13035 -0.99890 -3.13133 1.13175 -3.14130 -1.00892 1.01219 1.01268 -3.13812 -1.11702 -1.00937 1.12301 -3.13907 3.14024 1.01064 -1.01221 -1.01071 -3.14031 1.12003 1.00992 -1.11968 3.14066 -3.12815 1.02632 -1.00402 1.02229 -1.10642 -3.13676 -0.99785 -3.12656 1.12629 -3.13557 1.01513 -1.00381 -1.00460 -3.13709 1.12715 1.01491 -1.11758 -3.13652 3.09125 0.97031 -1.04893 -1.05683 3.10541 1.08617 0.96550 -1.15544 3.10851 -3.14114 1.04369 -1.04290 -1.01273 -3.11108 1.08552 1.01466 -1.08369 3.11291 2.11442 -1.01789 -2.06350 1.08737 -0.02644 3.12444 -3.13688 0.00589 -0.00481 3.13796 -2.10094 0.00346 2.10841 1.03950 -3.13928 -1.03433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.002361 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158678e-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 1 1 1 1 2 2 2 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 12 12 13 13 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 12 35 13 36 37 38 39 1.5453 1.5455 1.1104 1.1104 1.5455 1.1103 1.1104 1.5452 1.1103 1.1101 1.5453 1.1104 1.1104 1.5451 1.1103 1.1106 1.546 1.1104 1.1104 1.5527 1.1085 1.1101 1.544 1.1093 1.1093 1.5146 1.1115 1.1082 1.1057 1.1066 1.1066 1.3591 1.1028 1.5131 1.1019 1.1078 1.1046 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 32 32 33 9 9 12 11 11 13 12 12 12 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 35 13 36 36 37 38 39 38 39 39 113.4601 109.2162 109.2781 109.188 109.2458 106.1964 113.2967 109.338 109.2406 109.2728 109.2402 106.2074 113.2469 109.244 109.2986 109.2355 109.3586 106.2159 113.4655 109.2477 109.1867 109.2677 109.2218 106.1949 113.3965 109.3072 109.2448 109.2684 109.1821 106.1891 113.3173 109.3211 109.3914 109.1767 109.1878 106.1992 112.8234 109.7922 109.3485 109.1325 109.1763 106.3597 113.0473 109.1361 109.0967 109.553 109.5439 106.2345 113.1141 108.0237 109.5315 109.6219 109.7614 106.5653 111.5745 110.9747 110.9949 107.7889 107.7725 107.5612 125.2787 115.9587 118.7606 125.3004 118.4365 116.2631 111.2659 111.393 111.2348 108.0033 106.7027 108.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 9 9 35 35 11 11 11 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 13 36 13 36 37 38 39 37 38 -179.9923 -57.8538 57.982 57.9554 -179.9061 -64.0703 -57.8203 64.3182 -179.846 -179.0378 -57.0496 58.7762 -56.9698 65.0184 -179.1558 58.7723 -179.2396 -63.4137 -179.2694 58.5491 -57.1915 58.5557 -63.6258 -179.3664 -57.2435 -179.425 64.8343 -179.9692 -57.7904 58.0086 58.0379 -179.7833 -63.9843 -57.8167 64.3621 -179.8388 179.9476 57.9309 -57.9701 -57.882 -179.8987 64.2003 57.8892 -64.1276 179.9715 -179.2285 58.8088 -57.5274 58.5711 -63.3916 -179.7277 -57.1713 -179.1341 64.5298 -179.6276 58.1905 -57.4858 -57.5303 -179.7122 64.6115 58.1768 -64.0052 -179.6815 177.1079 55.5848 -60.1083 -60.5584 177.9184 62.2254 55.3095 -66.2136 178.0933 -179.9669 59.8061 -59.7471 -58.0187 -178.2456 62.2012 58.1421 -62.0848 178.3619 121.1143 -58.361 -118.2667 62.2579 -1.5418 178.9829 -179.7363 0.3379 -0.2744 179.7998 -120.3855 0.1896 120.7917 59.5417 -179.8831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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10.053388 7.486905 11.423686 6.371629 12.628557 4.944851 13.983998 3.970969 15.200315 2.552130 1.513115 0.000000 1.110400 2.179529 2.179340 2.809865 2.800772 4.248835 4.245931 5.277406 5.264298 6.679010 6.637123 7.756170 9.133747 0.000000 1.110356 2.180299 2.180057 2.809766 2.815786 4.256722 4.255937 5.283804 5.286612 6.691581 6.673677 7.577914 8.996137 1.775863 0.000000 2.181022 1.110284 2.814020 2.180384 4.260417 2.818662 5.291334 4.259634 6.704898 5.287646 7.826023 8.770941 10.005682 3.095974 2.537825 0.000000 2.179823 1.110370 2.813519 2.180026 4.249495 2.807937 5.283004 4.251816 6.686415 5.272668 7.794449 8.924944 10.129453 2.533822 3.095687 1.775910 0.000000 2.180023 2.806354 1.110342 4.250512 2.179685 5.277649 2.812361 6.686505 4.254143 7.814143 5.250946 6.421870 7.592056 2.540093 3.095516 3.126061 2.578399 0.000000 2.180570 2.820610 1.110125 4.260167 2.181120 5.298837 2.812486 6.703701 4.263066 7.840021 5.281387 6.189372 7.412118 3.095327 2.530708 2.594597 3.148728 1.775858 0.000000 2.815087 2.180152 4.256528 1.110411 5.288642 2.180193 6.696077 2.810784 7.831675 4.252183 9.191735 10.128924 11.517178 3.141350 2.586169 2.531928 3.095611 4.787223 4.449091 0.000000 2.803504 2.179371 4.248530 1.110424 5.268327 2.179608 6.679995 2.810123 7.804092 4.247584 9.154530 10.252090 11.615384 2.573647 3.122637 3.095284 2.538817 4.443975 4.788632 1.775908 0.000000 2.808957 4.257308 2.180600 5.282824 1.110321 6.697603 2.179982 7.828769 2.810915 9.211197 4.235806 5.065036 6.529183 3.118630 2.586931 4.461317 4.787758 3.095807 2.538712 5.173019 5.443994 0.000000 2.809784 4.247532 2.179979 5.275737 1.110574 6.680662 2.179051 7.814546 2.798587 9.189061 4.197425 5.346393 6.731817 2.571366 3.144014 4.788812 4.432329 2.533613 3.096394 5.467933 5.144944 1.775888 0.000000 4.252291 2.814517 5.286144 2.180886 6.686476 1.110411 7.827365 2.179644 9.201836 2.800863 10.358592 11.465891 12.687830 4.437114 4.789236 3.146169 2.581055 5.159431 5.481931 3.096402 2.535521 7.044548 6.795848 0.000000 4.261226 2.815915 5.293671 2.181766 6.703846 1.110370 7.842290 2.179757 9.226613 2.806098 10.392737 11.357171 12.599162 4.790164 4.459546 2.594308 3.130683 5.458710 5.188870 2.537724 3.096599 6.838806 7.044978 1.775915 0.000000 4.266222 5.306138 2.826334 6.710117 2.185370 7.856182 1.108471 9.233052 2.183498 10.417011 2.811744 3.617746 4.812173 4.792547 4.455831 5.195791 5.487520 3.152703 2.601266 6.833645 7.050304 2.537062 3.098147 7.979662 7.789965 0.000000 4.253020 5.280717 2.810013 6.688588 2.180825 7.823712 1.110058 9.204172 2.185242 10.379212 2.772495 4.019953 5.100416 4.444582 4.790134 5.461015 5.160851 2.582535 3.131075 7.045445 6.807636 3.096136 2.537815 7.741789 7.952736 1.775979 0.000000 5.284605 4.253498 6.693560 2.810897 7.829470 2.178324 9.212028 1.109343 10.391811 2.181997 11.735068 12.691483 14.059693 5.462175 5.168539 4.447268 4.784902 7.038963 6.823660 2.582438 3.135153 7.755241 7.946310 3.093465 2.531482 9.322022 9.465997 0.000000 5.271545 4.248631 6.682765 2.804759 7.808650 2.177811 9.194103 1.109342 10.363815 2.181878 11.699397 12.783280 14.134055 5.148637 5.448738 4.787493 4.442399 6.805670 7.044991 3.126293 2.575038 7.930600 7.719817 2.534886 3.093167 9.476402 9.284994 1.774649 0.000000 5.231883 6.641358 4.214949 7.768616 2.770080 9.151414 2.171228 10.326015 1.111524 11.686376 2.158739 3.251350 4.578384 5.097156 5.419356 7.008141 6.760759 4.411311 4.760619 7.902311 7.670617 3.093481 2.525995 9.234677 9.429468 3.087618 2.536850 10.427572 10.245368 0.000000 5.300865 6.713572 4.271342 7.846190 2.828331 9.233754 2.188501 10.411120 1.108243 11.775850 2.158062 2.675230 4.188029 5.465317 5.191066 6.849998 7.058845 4.802247 4.466813 7.777150 7.948855 2.604150 3.147282 9.485235 9.343298 2.529076 3.100519 10.359315 10.480966 1.779354 0.000000 7.361391 6.101340 8.675150 4.781321 9.941497 3.541024 11.251733 2.205023 12.521549 1.105719 13.803070 14.834585 16.145129 7.457267 7.468277 6.275953 6.263296 8.784744 8.807704 4.940105 4.936347 10.025189 10.005294 3.818390 3.821936 11.371394 11.336350 2.530326 2.530960 12.520527 12.610927 0.000000 6.720752 5.319280 7.863162 4.282800 9.235199 2.844583 10.423858 2.198098 11.778825 1.106567 12.963310 14.055920 15.288724 6.832084 7.075078 5.510170 5.195954 7.774288 8.005144 4.815110 4.467724 9.500950 9.306748 2.614921 3.170244 10.550122 10.356534 3.108397 2.547714 11.786143 12.009404 1.787378 0.000000 6.730770 5.322665 7.871875 4.286686 9.252568 2.844446 10.439255 2.198376 11.803236 1.106598 12.995206 13.971478 15.218991 7.072689 6.860176 5.214688 5.492692 7.979886 7.809199 4.479123 4.814498 9.353956 9.496382 3.161574 2.620406 10.410201 10.519477 2.548929 3.108537 11.945554 11.902453 1.787216 1.785494 0.000000 6.755889 7.897090 5.355767 9.271897 4.316513 10.458221 2.886609 11.816228 2.229899 13.020719 1.102812 2.122654 2.777067 6.860568 7.114134 8.034190 7.810489 5.232833 5.548396 9.539729 9.342983 4.851801 4.486279 10.390914 10.569294 3.217124 2.651116 12.027055 11.865725 2.594706 3.124972 13.966371 13.005189 13.152852 0.000000 7.529710 8.829767 6.322415 10.065743 5.049007 11.373639 3.925551 12.623478 2.771507 13.926851 2.118387 1.101895 2.231417 7.804524 7.424543 8.796413 9.118650 6.723974 6.261155 9.990621 10.264108 4.885163 5.466249 11.597645 11.357688 3.803401 4.542679 12.563249 12.774553 3.512626 2.427580 14.805251 14.147585 13.955505 3.094575 0.000000 9.675965 10.920844 8.342957 12.243812 7.122420 13.502085 5.774911 14.818439 4.607406 16.077806 3.278151 2.175502 1.107844 9.862089 9.742780 10.920330 11.026479 8.485312 8.330815 12.300068 12.383864 7.207505 7.385193 13.585760 13.510691 5.737609 5.977669 14.864468 14.927173 5.059339 4.708333 16.997543 16.186380 16.127700 3.549839 2.603857 0.000000 9.000957 10.106737 7.555826 11.520149 6.533907 12.671738 5.041749 14.063602 4.216757 15.236079 2.702621 2.174645 1.104631 9.213570 9.249470 10.093977 10.061231 7.498248 7.530433 11.718012 11.681230 6.868525 6.831730 12.634097 12.669188 4.987945 4.952848 14.225274 14.189331 4.719054 4.690310 16.204993 15.244386 15.277385 2.464581 3.137573 1.789968 0.000000 9.235128 10.330346 7.818226 11.726834 6.819990 12.874094 5.385197 14.254581 4.606291 15.425402 3.279929 2.175114 1.107847 9.607913 9.307349 10.164292 10.440343 7.964239 7.586929 11.785402 12.015803 6.916276 7.326806 12.962001 12.749799 5.025620 5.591259 14.301607 14.486272 5.373143 4.714790 16.388083 15.538879 15.365150 3.551030 2.601850 1.777673 1.790401 0.000000 5.3642007 0.1190776 0.1180625 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= 168 168 168 169 169 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 8515 NPrTT= 41392 LenC2= 6728 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 167 168 168 168 168 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -509.801770895238 -509.951303039192 -0.149532143954 -510.224155293938 -0.272852254745 -510.223158370010 0.000996923927 -510.224990780303 -0.001832410292 -510.225130058216 -0.000139277913 -510.225133556043 -0.000003497827 -510.225266009286 -0.000132453243 -510.225266116283 -0.000000106998 -510.225266136471 -0.000000020188 -510.225266150417 -0.000000013946 -510.225266150709 -0.000000000292 -510.225266150762 -0.000000000053 -510.225266150778 -0.000000000016 -510.225266151 14 5.079993257824e+02 -2.644885414347e+03 8.953213944820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49711954e-02 -9.21868300e-03 1.56403455e-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 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 1 1 1 1 1 -0.003173608 0.004970626 -0.000975331 0.003513013 -0.004967720 0.001543237 -0.002574801 -0.008827004 0.003692567 0.003575551 0.008378771 -0.004765453 0.003889793 0.008525388 -0.003578802 0.000097021 -0.010801208 0.004500363 -0.000222688 -0.002140212 -0.000292112 -0.000600029 0.005736250 -0.001515012 0.001329461 0.000026400 -0.001337854 -0.006654344 -0.001819934 0.000683492 -0.011288117 -0.006581039 0.001577342 0.007086545 0.003935091 -0.000755261 0.002190405 0.000991052 0.001273782 -0.000211005 -0.007130688 -0.003942801 0.000640630 -0.003389434 0.007596359 0.000411653 0.007319900 0.003843415 -0.000888876 0.003227220 -0.007595781 0.000317599 0.003172972 -0.007422221 0.000852343 0.006991324 0.003818184 -0.000367446 -0.002792370 0.007580235 -0.000689071 -0.007288390 -0.003547332 -0.000497637 -0.003295508 0.007367345 -0.000737839 -0.007212756 -0.004015944 0.000189613 0.002738663 -0.007353820 -0.000032431 0.007124992 0.003709190 0.001062776 0.005795423 0.003631759 -0.000251371 0.003400825 -0.007087230 0.001391738 -0.003529821 0.007169466 0.001072422 -0.007207192 -0.003411339 -0.003442396 -0.007854111 -0.005102654 0.001754483 -0.001981705 0.006654955 -0.008224044 -0.001405964 0.000770946 -0.000936327 0.002961923 -0.006812897 -0.000523228 0.006506228 0.003441830 0.000828043 0.003449545 -0.008815044 -0.001810680 -0.003298870 0.008556723 0.008930606 -0.002197760 0.002122169 -0.000397775 0.001341001 -0.005883200 0.004390018 0.007128090 0.004676730 0.011288117 0.004729621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -510.232082560676 -510.232101090071 -0.000018529395 -510.232101105064 -0.000000014993 -510.232101118942 -0.000000013877 -510.232101122693 -0.000000003751 -510.232101123440 -0.000000000747 -510.232101123446 -0.000000000005 -510.232101123 7 5.072102402709e+02 -2.623430281124e+03 8.850508342207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 39 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.17431 0.81421 0.72368 0.61807 0.85940 0.88102 0.91033 0.04926 0.14960 0.20242 1.17431 0.81421 0.72361 0.61838 0.85928 0.88123 0.91026 0.04904 0.15041 0.20140 1.17431 0.81421 0.72350 0.61929 0.85893 0.88122 0.91087 0.04966 0.15116 0.20290 1.17431 0.81422 0.72391 0.61748 0.85965 0.88127 0.90993 0.04701 0.14901 0.19523 1.17431 0.81421 0.72378 0.61839 0.85947 0.88089 0.91100 0.04740 0.14548 0.19800 1.17432 0.81423 0.72489 0.61168 0.85867 0.88076 0.90960 0.03975 0.14644 0.19331 1.17432 0.81422 0.72538 0.61461 0.85121 0.88188 0.91344 0.03958 0.15068 0.21505 1.17431 0.81428 0.72451 0.60679 0.85303 0.88328 0.91217 0.04912 0.14662 0.19221 1.17429 0.81420 0.72577 0.64632 0.86397 0.88469 0.91736 0.07665 0.15361 0.19654 1.17427 0.81436 0.72498 0.68406 0.88525 0.89919 0.91390 0.17143 0.19925 0.23010 1.17448 0.81409 0.75675 0.46202 0.88106 0.78794 0.90350 0.05707 0.20219 0.11738 1.17448 0.81418 0.75631 0.47939 0.87631 0.78783 0.90735 0.05236 0.21193 0.13085 1.17423 0.81437 0.72692 0.70499 0.88976 0.90707 0.92148 0.16837 0.19888 0.22735 0.51384 0.29423 0.51386 0.29308 0.51380 0.29371 0.51375 0.29491 0.51378 0.29413 0.51382 0.29096 0.51366 0.29680 0.51366 0.29759 0.51397 0.29164 0.51360 0.29729 0.51352 0.29917 0.51355 0.29853 0.51362 0.27573 0.51400 0.29245 0.51419 0.29100 0.51419 0.29128 0.51054 0.29462 0.51350 0.28356 0.51143 0.27378 0.51095 0.27945 0.51094 0.27940 0.51592 0.26352 0.51613 0.26779 0.50750 0.27221 0.51055 0.26813 0.50764 0.27220 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 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 H H H H H -0.382288 -0.382125 -0.386036 -0.372029 -0.372934 -0.353645 -0.380394 -0.356333 -0.453412 -0.696799 -0.156481 -0.190991 -0.733419 0.191927 0.193060 0.192494 0.191342 0.192090 0.195218 0.189534 0.188743 0.194386 0.189117 0.187312 0.187921 0.210644 0.193547 0.194813 0.194523 0.194835 0.202943 0.214784 0.209596 0.209655 0.220554 0.216079 0.220282 0.221323 0.220161 0.00000 -1.63086715e-02 5.00912555e-03 1.49705977e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0415 0.0127 0.0381 0.0577 -86.1746 -86.7279 -82.7874 1.7804 0.6798 0.0388 -0.9446 -1.4980 2.4426 1.7804 0.6798 0.0388 60.1385 -3.2476 -1.0534 4.0997 8.8282 8.9050 13.2850 -0.7397 0.1513 -4.6489 -12023.9801 -314.9710 -193.1007 153.0424 50.0240 -1.7503 19.5144 -6.6618 2.4669 -2109.4833 -1996.2502 -81.5649 -6.9290 -2.1404 -1.0241 0 -510.2321011 8.427E-9 8.557E-6 -0.7022948,-1.1137016,1.8159965,1.3236519,0.5054433,0.0288281 C01 [X(C13H26)] -0.0163087 0.0050091 0.0149706 @ -0.000007531 -0.000003925 0.000002446 0.000010851 0.000004414 -0.000004640 -0.000008546 0.000001381 -0.000000202 0.000003590 -0.000010980 -0.000000115 -0.000001122 -0.000003968 0.000005146 -0.000015567 -0.000005410 -0.000003645 0.000042166 -0.000008796 0.000002493 0.000005436 0.000001572 -0.000002594 -0.000043744 0.000029152 0.000000616 -0.000006133 -0.000008739 -0.000003356 0.000021690 -0.000006314 0.000007304 -0.000005406 0.000001107 -0.000007859 0.000000294 0.000018824 0.000000912 0.000001404 -0.000000409 0.000001146 0.000002055 -0.000001288 0.000001339 -0.000001578 -0.000002168 -0.000003110 -0.000004326 -0.000004149 -0.000002830 0.000004051 -0.000003283 -0.000004470 -0.000002586 0.000003025 -0.000000509 0.000001075 0.000001499 0.000001907 0.000001029 -0.000007765 0.000001739 -0.000000668 0.000005669 0.000005014 0.000001546 -0.000002554 0.000004543 0.000005155 -0.000006805 -0.000007276 -0.000002517 -0.000000610 -0.000004869 -0.000007880 0.000005896 -0.000002037 -0.000006489 0.000002997 -0.000000291 0.000001771 -0.000007373 -0.000000773 -0.000000611 -0.000010724 -0.000002816 0.000009030 0.000002107 0.000006672 0.000007271 0.000002669 0.000010223 0.000004507 -0.000010428 -0.000005353 0.000003177 -0.000008965 -0.000007561 0.000000463 -0.000005359 -0.000006092 -0.000000186 0.000008398 -0.000001709 -0.000002912 0.000010887 0.000010632 -0.000003945 0.000006971 0.000006019 -0.000004546 0.000005459 0.000000239 -0.000000267 0.000007987 0.000003718 156.13909999999998 AuxInfo=1/0/N:13,10,12,8,11,6,9,4,7,2,5,1,3/CRV:3.3,5.3/rA:39CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000032934 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,12,8,11,6,9,4,7,2,5,1,3/CRV:3.3,5.3/rA:39CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7966.inp" -scrdir="/scratch/" chk=000032934-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 000032934 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000047 0.087934 0.027729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.9371149125 182 416 182 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,10,12,8,11,6,9,4,7,2,5,1,3/CRV:3.3,5.3/rA:39CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545269 0.000000 1.545471 2.584154 0.000000 2.581762 1.545506 3.966427 0.000000 2.580946 3.965550 1.545211 5.162647 0.000000 3.966181 2.584252 5.168369 1.545256 6.511993 0.000000 3.964896 5.166934 2.582838 6.511554 1.545082 7.751056 0.000000 5.164170 3.967140 6.513720 2.582450 7.744954 1.545975 9.079333 0.000000 5.161404 6.512538 3.967456 7.742981 2.580532 9.078899 1.552665 10.325126 0.000000 6.507231 5.161641 7.745720 3.961521 9.073089 2.577400 10.328318 1.544010 11.646349 0.000000 6.481498 7.724848 5.141400 9.049328 3.933791 10.308415 2.559514 11.624234 1.514593 12.885243 0.000000 7.520640 8.769651 6.199860 10.082870 4.984503 11.347158 3.656551 12.655280 2.553212 13.920857 1.359096 0.000000 8.879636 10.053388 7.486905 11.423686 6.371629 12.628557 4.944852 13.983998 3.970969 15.200315 2.552130 1.513115 0.000000 1.110400 2.179528 2.179340 2.809865 2.800772 4.248835 4.245931 5.277405 5.264298 6.679010 6.637123 7.756170 9.133747 0.000000 1.110356 2.180299 2.180056 2.809767 2.815785 4.256722 4.255937 5.283804 5.286611 6.691582 6.673677 7.577913 8.996137 1.775863 0.000000 2.181022 1.110285 2.814020 2.180384 4.260416 2.818662 5.291333 4.259634 6.704897 5.287646 7.826023 8.770940 10.005682 3.095974 2.537825 0.000000 2.179822 1.110371 2.813519 2.180026 4.249494 2.807937 5.283003 4.251816 6.686415 5.272669 7.794449 8.924943 10.129453 2.533822 3.095687 1.775910 0.000000 2.180022 2.806354 1.110342 4.250511 2.179685 5.277649 2.812361 6.686505 4.254143 7.814143 5.250947 6.421870 7.592057 2.540093 3.095516 3.126061 2.578399 0.000000 2.180570 2.820611 1.110126 4.260168 2.181120 5.298837 2.812486 6.703701 4.263066 7.840021 5.281388 6.189371 7.412118 3.095328 2.530708 2.594597 3.148728 1.775858 0.000000 2.815087 2.180152 4.256528 1.110411 5.288641 2.180192 6.696076 2.810784 7.831674 4.252183 9.191735 10.128923 11.517178 3.141350 2.586169 2.531928 3.095611 4.787222 4.449091 0.000000 2.803503 2.179371 4.248530 1.110424 5.268326 2.179607 6.679995 2.810123 7.804092 4.247584 9.154530 10.252090 11.615384 2.573647 3.122637 3.095284 2.538817 4.443974 4.788632 1.775908 0.000000 2.808958 4.257308 2.180599 5.282824 1.110321 6.697603 2.179982 7.828769 2.810914 9.211197 4.235806 5.065035 6.529183 3.118631 2.586931 4.461317 4.787758 3.095807 2.538712 5.173019 5.443994 0.000000 2.809784 4.247532 2.179979 5.275737 1.110575 6.680662 2.179051 7.814546 2.798587 9.189061 4.197426 5.346393 6.731817 2.571366 3.144014 4.788812 4.432329 2.533613 3.096394 5.467933 5.144944 1.775889 0.000000 4.252290 2.814517 5.286145 2.180886 6.686476 1.110411 7.827365 2.179643 9.201835 2.800863 10.358592 11.465890 12.687830 4.437113 4.789237 3.146169 2.581055 5.159431 5.481931 3.096402 2.535521 7.044549 6.795848 0.000000 4.261226 2.815916 5.293671 2.181766 6.703846 1.110370 7.842290 2.179756 9.226613 2.806098 10.392738 11.357171 12.599162 4.790163 4.459546 2.594309 3.130683 5.458710 5.188870 2.537723 3.096599 6.838806 7.044979 1.775916 0.000000 4.266222 5.306137 2.826333 6.710117 2.185370 7.856182 1.108471 9.233052 2.183497 10.417010 2.811745 3.617746 4.812173 4.792547 4.455830 5.195790 5.487519 3.152704 2.601265 6.833645 7.050303 2.537062 3.098147 7.979661 7.789965 0.000000 4.253020 5.280717 2.810013 6.688588 2.180825 7.823712 1.110057 9.204171 2.185242 10.379212 2.772496 4.019952 5.100416 4.444582 4.790134 5.461015 5.160850 2.582536 3.131075 7.045445 6.807636 3.096135 2.537815 7.741789 7.952736 1.775979 0.000000 5.284605 4.253498 6.693561 2.810897 7.829470 2.178324 9.212028 1.109343 10.391810 2.181997 11.735069 12.691483 14.059694 5.462175 5.168540 4.447268 4.784903 7.038963 6.823660 2.582438 3.135154 7.755241 7.946310 3.093465 2.531481 9.322021 9.465997 0.000000 5.271544 4.248631 6.682765 2.804759 7.808649 2.177811 9.194102 1.109343 10.363814 2.181879 11.699397 12.783280 14.134056 5.148636 5.448739 4.787494 4.442400 6.805669 7.044992 3.126293 2.575038 7.930601 7.719817 2.534886 3.093167 9.476402 9.284994 1.774650 0.000000 5.231883 6.641358 4.214948 7.768616 2.770080 9.151414 2.171228 10.326014 1.111524 11.686376 2.158739 3.251349 4.578384 5.097156 5.419355 7.008141 6.760758 4.411311 4.760619 7.902311 7.670617 3.093480 2.525995 9.234677 9.429468 3.087618 2.536849 10.427572 10.245368 0.000000 5.300865 6.713571 4.271341 7.846189 2.828331 9.233754 2.188502 10.411119 1.108243 11.775849 2.158063 2.675230 4.188030 5.465317 5.191065 6.849998 7.058845 4.802248 4.466812 7.777149 7.948854 2.604149 3.147282 9.485235 9.343298 2.529076 3.100519 10.359314 10.480966 1.779354 0.000000 7.361390 6.101340 8.675150 4.781321 9.941497 3.541024 11.251732 2.205023 12.521548 1.105719 13.803070 14.834585 16.145129 7.457267 7.468277 6.275953 6.263297 8.784743 8.807705 4.940105 4.936347 10.025189 10.005294 3.818390 3.821935 11.371394 11.336350 2.530326 2.530961 12.520527 12.610927 0.000000 6.720751 5.319280 7.863162 4.282799 9.235199 2.844583 10.423857 2.198097 11.778824 1.106567 12.963310 14.055920 15.288724 6.832083 7.075079 5.510169 5.195955 7.774287 8.005144 4.815110 4.467723 9.500950 9.306748 2.614921 3.170244 10.550122 10.356534 3.108397 2.547714 11.786143 12.009403 1.787379 0.000000 6.730770 5.322665 7.871876 4.286686 9.252568 2.844446 10.439255 2.198376 11.803236 1.106598 12.995207 13.971478 15.218992 7.072689 6.860177 5.214689 5.492693 7.979886 7.809200 4.479123 4.814498 9.353956 9.496382 3.161575 2.620406 10.410201 10.519478 2.548929 3.108538 11.945554 11.902453 1.787216 1.785494 0.000000 6.755889 7.897090 5.355766 9.271896 4.316513 10.458221 2.886609 11.816227 2.229899 13.020718 1.102812 2.122654 2.777068 6.860568 7.114134 8.034190 7.810489 5.232833 5.548396 9.539729 9.342983 4.851800 4.486279 10.390914 10.569295 3.217125 2.651116 12.027055 11.865725 2.594706 3.124973 13.966371 13.005188 13.152853 0.000000 7.529709 8.829767 6.322415 10.065742 5.049007 11.373638 3.925551 12.623478 2.771507 13.926851 2.118387 1.101894 2.231417 7.804524 7.424542 8.796412 9.118650 6.723974 6.261154 9.990621 10.264107 4.885162 5.466249 11.597644 11.357688 3.803401 4.542679 12.563249 12.774552 3.512625 2.427581 14.805250 14.147585 13.955504 3.094576 0.000000 9.675965 10.920845 8.342957 12.243813 7.122421 13.502086 5.774912 14.818439 4.607407 16.077806 3.278151 2.175502 1.107844 9.862089 9.742780 10.920330 11.026479 8.485313 8.330815 12.300068 12.383864 7.207505 7.385194 13.585761 13.510692 5.737610 5.977670 14.864468 14.927174 5.059339 4.708334 16.997543 16.186380 16.127701 3.549840 2.603857 0.000000 9.000957 10.106737 7.555826 11.520149 6.533907 12.671738 5.041749 14.063602 4.216758 15.236079 2.702621 2.174645 1.104631 9.213570 9.249470 10.093977 10.061230 7.498249 7.530433 11.718011 11.681230 6.868525 6.831730 12.634097 12.669189 4.987945 4.952848 14.225274 14.189331 4.719054 4.690311 16.204993 15.244385 15.277385 2.464581 3.137573 1.789969 0.000000 9.235128 10.330347 7.818226 11.726834 6.819990 12.874094 5.385197 14.254581 4.606291 15.425402 3.279929 2.175114 1.107846 9.607914 9.307349 10.164292 10.440343 7.964240 7.586929 11.785402 12.015803 6.916275 7.326806 12.962001 12.749799 5.025621 5.591259 14.301607 14.486272 5.373143 4.714791 16.388083 15.538879 15.365151 3.551031 2.601850 1.777673 1.790401 0.000000 C13H26 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 0 156.13909999999998 AuxInfo=1/0/N:13,10,12,8,11,6,9,4,7,2,5,1,3/CRV:3.3,5.3/rA:39CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.3642018 0.1190776 0.1180625 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= 8515 NPrTT= 41392 LenC2= 6728 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -509.840651052050 -509.976573443281 -0.135922391231 -510.231319944841 -0.254746501560 -510.230128231548 0.001191713293 -510.232135693238 -0.002007461689 -510.232278937296 -0.000143244059 -510.232282417697 -0.000003480400 -510.232047941952 0.000234475745 -510.232048024182 -0.000000082230 -510.232048042324 -0.000000018142 -510.232048055133 -0.000000012808 -510.232048056323 -0.000000001190 -510.232048056412 -0.000000000089 -510.232048056418 -0.000000000006 -510.232048056 14 5.072104356049e+02 -2.623430578085e+03 8.850509795112e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854179. IVT= 120496 IEndB= 120496 NGot= 939524096 MDV= 800734070 LenX= 800734070 LenY= 800700505 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141745020. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.76D-15 1.00D-09 XBig12= 1.60D+02 7.32D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.76D-15 1.00D-09 XBig12= 2.99D+01 2.65D+00. 117 vectors produced by pass 2 Test12= 6.76D-15 1.00D-09 XBig12= 4.80D-02 2.47D-02. 115 vectors produced by pass 3 Test12= 6.76D-15 1.00D-09 XBig12= 4.22D-06 2.32D-04. 37 vectors produced by pass 4 Test12= 6.76D-15 1.00D-09 XBig12= 1.23D-10 7.13D-07. 3 vectors produced by pass 5 Test12= 6.76D-15 1.00D-09 XBig12= 2.63D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.005 -5.012 118.002 -8.729 -1.410 118.223 239.281 -8.426 193.389 -24.100 -1.519 214.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.200S Wed May 3 00:33:38 2017 -9.89190 -9.88872 -9.88797 -9.88417 -9.88411 -9.88411 -9.88292 -9.88217 -9.88180 -9.88157 -9.88142 -9.88130 -9.87611 -0.72946 -0.72033 -0.70513 -0.68473 -0.65905 -0.62860 -0.59626 -0.56321 -0.52995 -0.51049 -0.50545 -0.50379 -0.48161 -0.42473 -0.41276 -0.39503 -0.39303 -0.37745 -0.37420 -0.36597 -0.35699 -0.35404 -0.34767 -0.33917 -0.32869 -0.31917 -0.31146 -0.30679 -0.29664 -0.28990 -0.28363 -0.28304 -0.27668 -0.27306 -0.27226 -0.26835 -0.26737 -0.25059 -0.20122 -0.00534 0.08742 0.08824 0.09203 0.09550 0.10706 0.11388 0.11702 0.12521 0.12740 0.14003 0.14303 0.14610 0.14971 0.15421 0.15900 0.16250 0.16857 0.17321 0.17595 0.18160 0.18320 0.18641 0.18821 0.19618 0.19867 0.20172 0.20234 0.20458 0.21717 0.21888 0.23204 0.23660 0.23995 0.24410 0.24704 0.25791 0.26366 0.26913 0.27236 0.28214 0.29129 0.30107 0.30564 0.31064 0.31168 0.31295 0.32322 0.33267 0.33876 0.34328 0.35086 0.36110 0.36791 0.37774 0.38836 0.39770 0.40395 0.40567 0.42421 0.43491 0.45020 0.45692 0.46701 0.47937 0.48659 0.50085 0.50907 0.51504 0.52813 0.53448 0.55595 0.55816 0.58611 0.60241 0.61801 0.66691 0.75275 0.80982 0.83909 0.85733 0.87908 0.89210 0.91660 0.94316 0.96237 0.96724 0.97519 0.99252 0.99763 1.00360 1.02296 1.02515 1.02733 1.06297 1.07501 1.08274 1.08630 1.09357 1.10645 1.12613 1.13938 1.15933 1.16493 1.17788 1.17870 1.18184 1.18627 1.20247 1.23968 1.28285 1.30847 1.32231 1.36358 1.39593 1.47381 1.56079 22.41956 22.49873 22.54871 22.58097 22.60346 22.61936 22.63995 22.65995 22.67525 22.68724 22.69508 22.69758 22.73019 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 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 H H H H H -0.382230 -0.382117 -0.386037 -0.371964 -0.372881 -0.353637 -0.380398 -0.356186 -0.453489 -0.696887 -0.156402 -0.190960 -0.733440 0.191911 0.193038 0.192486 0.191326 0.192079 0.195214 0.189507 0.188722 0.194370 0.189107 0.187290 0.187910 0.210639 0.193537 0.194777 0.194484 0.194849 0.202946 0.214799 0.209608 0.209666 0.220530 0.216064 0.220278 0.221326 0.220165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.002719 0.001695 0.001256 0.006265 0.010596 0.021563 0.023778 0.033075 -0.055693 -0.062814 0.064128 0.025104 -0.071671 0.00000 -1.63268109e-02 -2.40695977e-03 -1.56513452e-02 2.00004520e+02 -5.01248594e+00 1.18001914e+02 -8.72936040e+00 -1.40997927e+00 1.18222903e+02 -43.0414 -12.8199 -3.4590 -0.0010 0.0013 0.0016 5.3806 18.6370 32.7861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.8320 17.5018 32.6686 45.9750 60.7437 74.4629 90.8859 108.0740 117.9909 141.3345 142.7485 150.7680 180.6391 197.2617 226.0613 233.4269 275.3838 324.0275 338.4613 416.4935 456.8253 488.5903 528.5824 716.4509 718.9139 726.4940 742.7891 761.4502 789.3683 836.5466 886.9654 888.6720 913.7783 960.3333 972.4629 978.9147 995.3436 1012.5180 1014.2163 1042.4317 1043.5749 1051.1659 1065.4801 1074.3841 1079.8161 1082.5483 1092.3931 1121.0457 1158.6350 1182.3047 1202.0295 1207.6158 1233.0910 1237.2110 1259.8907 1264.4645 1274.9643 1280.0697 1282.7502 1287.2434 1291.1428 1293.1525 1297.3913 1307.8448 1326.8935 1341.1900 1349.0640 1352.3771 1353.4469 1386.2798 1393.0633 1455.9026 1457.8076 1458.8224 1461.5593 1461.8809 1462.8912 1468.0063 1472.7340 1474.0060 1476.9017 1479.8141 1484.5730 1487.2503 1690.1527 2946.7651 2947.1649 2948.0532 2949.7993 2950.1631 2954.4287 2959.9039 2963.0055 2965.4765 2966.7722 2970.1632 2980.2492 2984.0625 2990.1455 2998.6328 3005.7787 3014.6565 3026.1131 3036.2241 3036.7308 3043.1641 3062.0636 3066.6979 3067.0507 3069.1495 3087.1207 1.8426 3.3618 3.0829 2.8194 1.7941 2.9388 2.2983 1.7006 2.3964 1.9212 2.4656 1.9929 3.3994 1.4352 3.0979 1.1029 2.2635 2.9570 3.7879 2.8010 3.2449 2.8131 2.6475 1.0587 1.0697 1.0939 1.1643 1.3214 1.2708 1.2868 1.8500 1.4815 1.4093 1.2062 1.0865 5.0996 3.2494 1.4120 2.7270 1.6039 1.5314 2.7948 2.1155 2.5527 2.0638 2.2746 2.8783 2.6633 2.0734 1.8279 1.2740 1.5271 1.3131 1.3546 1.2885 1.2627 1.0527 1.1175 1.1483 1.1763 1.1508 1.1058 1.2372 1.2948 1.4025 1.4915 1.6336 1.6655 1.6533 1.2165 1.2402 1.0815 1.0749 1.0739 1.0542 1.0570 1.0768 1.0854 1.0565 1.0860 1.0440 1.0883 1.0917 1.0880 6.2301 1.0595 1.0586 1.0599 1.0596 1.0593 1.0593 1.0592 1.0364 1.0600 1.0590 1.0364 1.0961 1.0972 1.0989 1.1000 1.0994 1.1034 1.1045 1.1043 1.0972 1.1039 1.0931 1.1007 1.0926 1.0993 1.0940 0.0007 0.0006 0.0019 0.0035 0.0039 0.0096 0.0112 0.0117 0.0197 0.0226 0.0296 0.0267 0.0654 0.0329 0.0933 0.0354 0.1011 0.1829 0.2557 0.2863 0.3990 0.3957 0.4358 0.3202 0.3257 0.3402 0.3785 0.4514 0.4665 0.5306 0.8575 0.6893 0.6933 0.6554 0.6054 2.8792 1.8967 0.8529 1.6527 1.0269 0.9826 1.8195 1.4150 1.7361 1.4178 1.5705 2.0237 1.9720 1.6400 1.5054 1.0846 1.3121 1.1764 1.2217 1.2051 1.1895 1.0082 1.0788 1.1133 1.1484 1.1303 1.0895 1.2270 1.3049 1.4548 1.5807 1.7517 1.7947 1.7843 1.3774 1.4180 1.3506 1.3459 1.3466 1.3268 1.3310 1.3577 1.3782 1.3501 1.3903 1.3417 1.4041 1.4176 1.4179 10.4857 5.4206 5.4175 5.4272 5.4320 5.4319 5.4480 5.4676 5.3611 5.4920 5.4918 5.3871 5.7362 5.7564 5.7890 5.8276 5.8522 5.9082 5.9591 5.9982 5.9613 6.0234 6.0387 6.0988 6.0556 6.1008 6.1432 0.0044 0.0068 0.0239 0.0397 0.0178 0.1243 0.0086 0.0034 0.1620 0.0046 0.2345 0.0755 0.5601 0.8166 0.8805 0.0010 1.9949 1.4675 0.1899 1.0877 0.0215 0.7092 0.1310 17.9652 0.1126 4.6604 0.2439 0.2723 1.7128 0.3028 4.7178 1.0096 8.1559 2.6265 57.8976 1.9475 2.7171 3.0436 0.2356 3.0597 0.2551 0.2386 8.2198 1.1508 0.0247 0.9045 4.5443 11.6766 0.9180 0.1364 12.9518 0.0525 0.1537 0.1046 0.2324 0.5497 0.0117 0.2455 0.9470 0.4793 0.0486 0.2409 0.6150 0.8509 0.1477 0.8369 0.3176 0.2116 0.3191 11.1325 9.9871 1.8038 0.0259 1.1036 7.5830 5.7399 0.3090 0.5353 14.6448 3.3245 11.9633 1.6195 7.7443 31.8089 0.2322 2.8447 0.7962 7.3537 5.0060 10.8488 0.1043 29.9585 42.9238 9.4994 277.6602 38.0820 0.4332 0.9357 1.2633 2.1336 3.4097 0.3412 2.6282 30.4063 26.9622 249.1082 19.4321 96.5856 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