Gaussian 09 GINC-KIMIK2069 CBGUSER 000138329 EM64L-G09RevD.01 12-Jul-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 180.16049999999996 0 1 AuxInfo=1/0/N:1,2,3,4,8,9,12,13,14,15,10,11,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,9.2,10.2/rA:37CCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25189.inp" -scrdir="/scratch/" chk=000138329.chk nprocshared=4 mem=3GB #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 000138329 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 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 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 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 2 3 16 17 4 18 19 8 20 21 9 22 23 6 7 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 14 15 1.5306 1.5349 1.0951 1.0965 1.5344 1.0971 1.0973 1.5318 1.0972 1.0975 1.5289 1.0978 1.0974 1.5335 1.5335 1.0968 1.0949 1.5326 1.0975 1.0969 1.5316 1.0969 1.0976 1.4704 1.0956 1.0963 1.4679 1.0966 1.0961 1.4707 1.0962 1.0957 1.4696 1.0963 1.0961 1.201 1.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 8 8 20 2 2 2 9 9 22 6 6 6 7 7 24 5 5 5 10 10 26 5 5 5 11 11 28 3 3 3 12 12 30 4 4 4 13 13 32 6 6 6 14 14 34 7 7 7 15 15 36 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 11 11 11 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 111.044 109.3238 110.0863 109.9678 109.1596 107.1796 114.4268 109.0775 109.4661 109.4369 107.8963 106.2156 112.7732 108.3629 110.0714 108.8024 109.813 106.8222 116.3289 108.05 108.4795 109.2595 108.0456 106.2237 111.5958 109.3248 109.685 109.8304 109.3093 106.9844 112.4732 109.8927 108.7654 109.669 108.9334 106.9436 112.9853 109.2529 109.319 108.6259 109.5345 106.9409 111.0755 110.4686 108.8105 110.5595 108.7348 107.0746 113.1497 108.6068 109.9234 109.1185 109.64 106.1541 111.207 108.8851 110.2245 109.0182 110.3257 107.0705 112.1237 109.6583 108.9464 109.7358 109.3546 106.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 8 9 10 11 8 9 10 11 12 13 14 15 12 13 14 15 14 15 12 13 14 15 12 13 9 3 9 10 9 3 9 10 -1 -1 -1 -1 -2 -2 -2 -2 177.6537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1551 177.1955 176.8039 176.922 176.5356 182.9413 181.6552 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 18 19 4 18 19 4 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 37 -170.2165 66.8409 -48.9848 68.273 -54.6696 -170.4953 -49.211 -172.1536 72.0207 -167.6799 71.8119 -44.671 -46.5472 -167.0554 76.4617 70.7706 -49.7375 -166.2204 -50.9615 -174.2148 71.0304 71.7866 -51.4667 -166.2215 -173.0539 63.6928 -51.062 75.8956 -47.1677 -164.4407 -163.8483 73.0884 -44.1846 -47.2573 -170.3206 72.4064 -57.2101 -178.5287 65.7316 65.4129 -55.9057 -171.6453 -179.4302 59.2512 -56.4884 170.7327 48.2499 -68.5106 -67.5689 169.9483 53.1878 49.446 -73.0368 170.2027 177.9315 56.8916 -59.8205 56.5261 -64.5138 178.7741 -60.5638 178.3963 61.6842 -70.5446 169.3124 52.1404 52.0643 -68.0787 174.7493 168.7953 48.6523 -68.5197 61.9807 -60.181 -176.8342 -176.6243 61.214 -55.4393 -60.1465 177.6918 61.0385 3.8072 122.5607 -117.6167 125.8402 -115.4063 4.4162 -114.4382 4.3153 124.1379 54.4807 174.3066 -67.5459 178.1274 -62.0467 56.1008 -66.8806 52.9453 171.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8463 LenP2D= 27624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.18D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00285 0.00321 0.00333 0.00340 0.00396 0.00449 0.00705 0.00956 0.01482 0.02587 0.02954 0.03249 0.03355 0.03403 0.03457 0.03503 0.03513 0.03600 0.03918 0.04103 0.04310 0.04635 0.04685 0.04739 0.04783 0.04801 0.04806 0.04812 0.04862 0.05234 0.05291 0.05322 0.05581 0.05890 0.06335 0.07241 0.07835 0.08107 0.08179 0.08297 0.08351 0.08396 0.08399 0.08430 0.08635 0.08660 0.09537 0.09559 0.10106 0.12076 0.12180 0.12239 0.12283 0.12368 0.12436 0.12779 0.12896 0.13957 0.15899 0.16710 0.18380 0.21229 0.21635 0.21910 0.21927 0.22223 0.23039 0.27989 0.28334 0.28922 0.29012 0.29110 0.29260 0.29311 0.29401 0.31764 0.33854 0.33947 0.33957 0.33969 0.33978 0.33988 0.34001 0.34010 0.34026 0.34035 0.34052 0.34075 0.34089 0.34101 0.34119 0.34136 0.34152 0.34168 0.34225 0.34252 0.34457 0.34911 0.35218 0.35663 0.35727 0.35944 1.02811 1.04806 RFO step: Lambda=-4.22909910D-08. 1 2 0.00085210 0.00000038 0.00000088 0.00000086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.92354 2.92118 2.09265 2.09894 2.92371 2.09439 2.09734 2.94502 2.09522 2.09319 2.94428 2.09252 2.09625 2.91806 2.91661 2.09816 2.09102 2.94545 2.09359 2.09537 2.94462 2.09626 2.09376 2.79201 2.09590 2.09462 2.78970 2.09470 2.09443 2.79209 2.09448 2.09597 2.79117 2.09643 2.09442 2.33632 2.33569 1.96134 1.90895 1.91921 1.90021 1.90705 1.86446 2.00031 1.89515 1.90898 1.90436 1.89066 1.85931 1.98041 1.91208 1.91184 1.89789 1.89333 1.86466 2.00232 1.90348 1.91152 1.89997 1.87549 1.86625 1.97462 1.91107 1.90469 1.91450 1.89637 1.85892 1.97036 1.91309 1.92017 1.89450 1.89619 1.86644 1.97714 1.92356 1.90350 1.88749 1.90282 1.86599 1.96262 1.90733 1.90929 1.91959 1.90472 1.85728 2.00031 1.89719 1.90344 1.91114 1.89413 1.85189 1.96339 1.90930 1.90622 1.90792 1.91650 1.85749 1.97815 1.90137 1.90730 1.90032 1.91620 1.85649 3.12603 3.12534 3.12324 3.10022 3.08913 3.09996 3.18846 3.16416 -2.94020 1.20894 -0.81350 1.23048 -0.90356 -2.92601 -0.81178 -2.94582 1.31492 -2.88646 1.27214 -0.76791 -0.76895 -2.89353 1.34960 1.26141 -0.86317 -2.90322 -0.94184 -3.07790 1.16844 1.18720 -0.94886 -2.98571 -3.07849 1.06864 -0.96821 1.22422 -0.91265 -2.93966 -2.92649 1.21983 -0.80717 -0.90467 -3.04154 1.21464 -0.95301 -3.09742 1.17401 1.18495 -0.95946 -2.97122 -3.08297 1.05581 -0.95595 2.93724 0.82309 -1.22458 -1.20467 2.96436 0.91669 0.82381 -1.29034 2.94518 3.10025 0.98296 -1.06045 0.96088 -1.15640 3.08337 -1.06481 3.10109 1.05768 -1.15294 3.00634 0.97971 0.97173 -1.15217 3.10438 2.99538 0.87148 -1.15515 0.96974 -1.14869 3.11288 3.10720 0.98876 -1.03286 -1.15313 3.01162 0.99001 0.13612 2.23583 -1.98718 2.26807 -1.91541 0.14478 -1.95718 0.14252 2.20271 1.04148 3.13143 -1.11158 -3.07238 -0.98243 1.05775 -1.07116 1.01880 3.05897 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 0.00003 0.00000 0.00004 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00007 0.00005 0.00002 0.00010 0.00006 0.00003 0.00009 -0.00011 0.00008 0.00003 0.00009 0.00004 0.00006 0.00006 0.00009 0.00007 0.00002 0.00001 0.00004 0.00006 0.00003 0.00009 0.00000 0.00004 0.00006 0.00008 0.00006 -0.00001 0.00009 0.00005 0.00009 0.00001 0.00004 0.00004 -0.00009 0.00006 0.00010 -0.00007 -0.00002 0.00004 0.00008 -0.00008 0.00004 0.00001 -0.00016 0.00010 -0.00017 0.00007 0.00003 0.00011 -0.00004 0.00000 0.00004 -0.00010 0.00005 -0.00005 -0.00003 0.00009 -0.00010 0.00002 -0.00002 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0.00005 -0.00007 -0.00007 -0.00006 -0.00007 0.00003 -0.00003 0.00003 0.00004 0.00000 0.00002 -0.00004 0.00007 -0.00001 0.00000 -0.00003 0.00006 0.00001 0.00002 0.00004 0.00021 0.00009 -0.00014 -0.00012 -0.00012 -0.00009 -0.00010 -0.00012 -0.00009 -0.00010 -0.00014 -0.00012 -0.00013 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00010 -0.00010 -0.00013 -0.00004 -0.00010 -0.00012 -0.00003 -0.00012 -0.00015 -0.00006 0.00004 -0.00003 0.00002 0.00011 0.00004 0.00009 0.00012 0.00005 0.00010 0.00018 0.00017 0.00020 0.00011 0.00010 0.00013 0.00016 0.00015 0.00018 -0.00033 -0.00029 -0.00038 -0.00036 -0.00032 -0.00040 -0.00037 -0.00033 -0.00041 -0.00022 -0.00024 -0.00025 -0.00020 -0.00021 -0.00022 -0.00020 -0.00022 -0.00022 -0.00003 -0.00004 -0.00004 -0.00007 -0.00008 -0.00009 -0.00001 -0.00003 -0.00003 0.00004 0.00008 0.00010 0.00003 0.00006 0.00009 0.00008 0.00011 0.00014 0.00030 0.00040 0.00037 0.00030 0.00041 0.00037 0.00021 0.00031 0.00027 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 -0.00011 -0.00010 -0.00014 -0.00014 0.00004 0.00004 0.00005 0.00006 0.00002 0.00006 -0.00002 0.00000 0.00006 -0.00012 0.00005 0.00001 0.00009 0.00006 0.00001 0.00001 0.00004 0.00005 0.00000 0.00000 0.00001 0.00003 0.00005 0.00011 -0.00001 0.00009 0.00004 0.00008 0.00007 -0.00001 0.00010 0.00008 0.00010 0.00000 0.00004 0.00004 -0.00011 0.00006 0.00020 -0.00006 -0.00009 0.00001 0.00013 -0.00007 0.00004 -0.00004 -0.00017 0.00011 -0.00020 0.00014 -0.00001 0.00010 -0.00004 0.00002 0.00005 -0.00020 0.00002 0.00002 0.00003 0.00007 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00012 -0.00016 0.00004 0.00005 -0.00005 0.00008 0.00005 -0.00017 0.00005 -0.00001 0.00007 0.00000 0.00007 0.00004 -0.00002 0.00016 -0.00006 -0.00004 -0.00009 0.00012 0.00005 0.00010 -0.00012 -0.00012 -0.00003 -0.00007 0.00016 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00004 0.00020 -0.00015 0.00005 -0.00007 0.00001 -0.00008 -0.00014 -0.00017 0.00025 0.00009 -0.00014 -0.00023 -0.00033 -0.00032 -0.00043 -0.00022 -0.00021 -0.00032 -0.00038 -0.00037 -0.00049 -0.00025 -0.00035 -0.00045 -0.00029 -0.00039 -0.00049 -0.00037 -0.00047 -0.00057 -0.00018 -0.00009 -0.00008 -0.00020 -0.00012 -0.00011 -0.00018 -0.00010 -0.00009 -0.00008 -0.00001 0.00001 0.00005 0.00011 0.00014 0.00010 0.00017 0.00020 0.00012 0.00016 0.00012 -0.00008 -0.00004 -0.00008 0.00003 0.00007 0.00003 -0.00062 -0.00047 -0.00059 -0.00069 -0.00055 -0.00067 -0.00057 -0.00043 -0.00055 -0.00070 -0.00071 -0.00082 -0.00063 -0.00064 -0.00075 -0.00077 -0.00078 -0.00089 -0.00023 -0.00028 -0.00031 -0.00031 -0.00037 -0.00040 -0.00024 -0.00029 -0.00032 -0.00003 0.00019 0.00019 -0.00003 0.00019 0.00019 0.00009 0.00031 0.00031 0.00100 0.00129 0.00118 0.00088 0.00117 0.00106 0.00067 0.00095 0.00085 0.00036 0.00022 0.00019 0.00040 0.00027 0.00024 0.00032 0.00018 0.00015 2.92340 2.92122 2.09270 2.09900 2.92377 2.09441 2.09740 2.94500 2.09522 2.09325 2.94415 2.09257 2.09626 2.91815 2.91667 2.09818 2.09103 2.94548 2.09364 2.09537 2.94462 2.09627 2.09379 2.79206 2.09601 2.09461 2.78979 2.09474 2.09451 2.79216 2.09447 2.09607 2.79125 2.09653 2.09442 2.33636 2.33573 1.96123 1.90900 1.91941 1.90015 1.90696 1.86448 2.00044 1.89508 1.90902 1.90432 1.89049 1.85942 1.98021 1.91222 1.91183 1.89799 1.89329 1.86468 2.00238 1.90328 1.91155 1.90000 1.87552 1.86632 1.97458 1.91105 1.90466 1.91448 1.89638 1.85905 1.97019 1.91314 1.92022 1.89445 1.89627 1.86649 1.97697 1.92361 1.90350 1.88755 1.90282 1.86606 1.96267 1.90731 1.90945 1.91953 1.90468 1.85719 2.00043 1.89724 1.90354 1.91102 1.89401 1.85186 1.96332 1.90947 1.90622 1.90791 1.91647 1.85743 1.97815 1.90133 1.90750 1.90017 1.91625 1.85642 3.12604 3.12526 3.12311 3.10006 3.08938 3.10005 3.18832 3.16393 -2.94053 1.20862 -0.81394 1.23026 -0.90377 -2.92633 -0.81216 -2.94619 1.31443 -2.88671 1.27179 -0.76836 -0.76924 -2.89393 1.34911 1.26105 -0.86364 -2.90379 -0.94201 -3.07799 1.16836 1.18699 -0.94898 -2.98582 -3.07867 1.06854 -0.96830 1.22414 -0.91267 -2.93964 -2.92644 1.21994 -0.80703 -0.90457 -3.04137 1.21484 -0.95289 -3.09726 1.17413 1.18487 -0.95950 -2.97130 -3.08294 1.05588 -0.95592 2.93662 0.82261 -1.22517 -1.20537 2.96381 0.91602 0.82324 -1.29077 2.94463 3.09954 0.98225 -1.06127 0.96025 -1.15704 3.08262 -1.06558 3.10031 1.05679 -1.15317 3.00606 0.97940 0.97142 -1.15254 3.10399 2.99514 0.87118 -1.15547 0.96971 -1.14851 3.11306 3.10717 0.98895 -1.03267 -1.15304 3.01193 0.99031 0.13712 2.23711 -1.98600 2.26896 -1.91423 0.14584 -1.95651 0.14348 2.20355 1.04183 3.13166 -1.11139 -3.07198 -0.98216 1.05799 -1.07084 1.01898 3.05912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.004190 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.659863e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 2 3 16 17 4 18 19 8 20 21 9 22 23 6 7 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 14 15 1.5471 1.5458 1.1074 1.1107 1.5472 1.1083 1.1099 1.5584 1.1087 1.1077 1.558 1.1073 1.1093 1.5442 1.5434 1.1103 1.1065 1.5587 1.1079 1.1088 1.5582 1.1093 1.108 1.4775 1.1091 1.1084 1.4762 1.1085 1.1083 1.4775 1.1084 1.1091 1.477 1.1094 1.1083 1.2363 1.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 8 8 20 2 2 2 9 9 22 6 6 6 7 7 24 5 5 5 10 10 26 5 5 5 11 11 28 3 3 3 12 12 30 4 4 4 13 13 32 6 6 6 14 14 34 7 7 7 15 15 36 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 11 11 11 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 112.3764 109.3745 109.9625 108.8741 109.2661 106.826 114.6092 108.5839 109.3765 109.1119 108.327 106.5305 113.4694 109.5539 109.5406 108.7409 108.4797 106.837 114.7246 109.0614 109.5223 108.8605 107.4578 106.9281 113.1376 109.4963 109.1309 109.6929 108.6541 106.5084 112.8931 109.6123 110.0177 108.547 108.6438 106.939 113.2818 110.2118 109.0626 108.145 109.0237 106.9131 112.4501 109.2821 109.3942 109.9846 109.1323 106.4144 114.6091 108.7011 109.0593 109.5003 108.5257 106.1058 112.4938 109.395 109.2183 109.3158 109.8075 106.4261 113.3395 108.9405 109.2802 108.8802 109.7902 106.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 8 9 10 11 8 9 10 12 13 14 15 12 13 14 14 15 12 13 14 15 12 9 3 9 10 9 3 9 -1 -1 -1 -1 -2 -2 -2 179.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0688 178.9487 177.6297 176.9942 177.6148 182.6852 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 18 19 4 18 19 4 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 -168.4608 69.2674 -46.6102 70.5014 -51.7704 -167.648 -46.5113 -168.7831 75.3393 -165.3819 72.8883 -43.998 -44.0574 -165.7872 77.3265 72.2737 -49.4561 -166.3424 -53.9633 -176.3506 66.9466 68.0215 -54.3658 -171.0686 -176.3844 61.2283 -55.4745 70.1424 -52.2912 -168.4299 -167.6753 69.8911 -46.2476 -51.8338 -174.2674 69.5939 -54.6034 -177.469 67.2658 67.8925 -54.9731 -170.2382 -176.6411 60.4933 -54.7719 168.2914 47.1595 -70.1632 -69.0228 169.8453 52.5226 47.2007 -73.9312 168.7461 177.631 56.3195 -60.7593 55.0545 -66.2571 176.6641 -61.0092 177.6793 60.6005 -66.0587 172.2506 56.1333 55.6761 -66.0146 177.8681 171.6226 49.9319 -66.1855 55.5622 -65.8153 178.3547 178.0292 56.6517 -59.1783 -66.0693 172.5533 56.7232 7.7993 128.1035 -113.8568 129.9511 -109.7448 8.295 -112.1381 8.1661 126.2058 59.6722 179.4179 -63.6888 -176.0346 -56.2889 60.6044 -61.3729 58.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.445182 3.088859 0.000000 2.182789 1.109865 2.711482 2.169186 6.064726 6.698636 6.110305 4.240913 3.546870 6.902099 6.049421 4.989461 4.120167 5.800215 4.907364 3.087880 2.626316 1.777671 0.000000 2.183149 2.921975 1.108741 4.259777 6.212779 6.328157 6.789454 2.183654 5.182799 5.982765 7.217554 3.451541 5.654865 4.589860 6.281592 3.080318 2.445543 3.424985 2.645654 0.000000 2.182180 2.695190 1.107670 4.216269 4.789439 4.808605 5.251056 2.179444 4.905118 4.737055 5.889266 2.704577 4.898018 3.539236 5.211181 2.623205 3.086636 2.579662 2.793604 1.779800 0.000000 3.539761 2.176886 4.740701 1.107312 6.154725 7.255476 5.849528 6.087703 2.183818 7.763134 5.158741 6.462840 2.871495 6.972738 3.833380 3.890563 3.806853 2.464829 2.498286 4.970436 4.806745 0.000000 2.912747 2.184322 4.243566 1.109286 6.553604 7.578106 6.655137 5.426997 2.166800 7.735495 6.085978 6.037595 3.469110 6.740278 4.646314 3.423477 2.647008 3.091067 2.468408 4.326878 4.715274 1.781001 0.000000 5.360247 5.808190 5.877319 6.148408 1.110301 2.182119 2.183983 5.729511 5.188931 2.904649 2.801026 4.511341 4.070428 3.627236 3.308526 4.314081 6.049058 5.277402 6.830303 6.978075 5.696145 6.694168 6.983626 0.000000 3.669498 4.134455 4.156278 4.710850 1.106518 2.174578 2.167712 4.229261 4.065710 2.725947 2.830116 3.223983 3.132780 2.703416 2.704358 2.695196 4.474527 3.624849 5.115517 5.247664 3.964486 5.321556 5.550654 1.776334 0.000000 5.220228 5.640032 4.940248 6.643058 2.181813 1.107881 2.729868 4.787842 6.381213 2.180680 4.222866 3.585913 5.382665 2.735317 4.716137 4.559084 6.197264 4.876038 6.323849 5.951804 4.295718 7.091231 7.535257 3.092479 2.601995 0.000000 6.421922 6.927704 6.354644 7.696858 2.187733 1.108825 2.915151 5.992009 7.102398 2.182643 4.324248 4.598742 5.974049 3.456546 5.132225 5.555154 7.285458 6.215505 7.752261 7.423750 5.879009 8.179842 8.585020 2.473403 3.089044 1.781213 0.000000 6.381739 6.296833 6.753892 6.706963 2.189897 2.806905 1.109294 6.991225 6.030208 4.310426 2.176053 5.890321 4.618663 5.073618 3.464419 5.577630 7.311734 5.400710 7.164356 7.782674 6.178467 6.874244 7.746916 2.567844 3.092691 2.985329 2.709457 0.000000 5.000318 4.756167 5.298335 5.364970 2.174097 2.823214 1.107970 5.800011 5.028871 4.191588 2.186591 4.953273 3.754974 4.447162 2.838426 4.393989 6.020264 3.774024 5.522292 6.253540 4.622065 5.499453 6.426378 3.093685 2.494359 2.526475 3.315656 1.781363 0.000000 2.782779 4.284972 2.190974 5.304223 5.646569 5.620332 6.737887 1.109100 5.550837 4.726867 7.278138 2.129104 5.928604 3.282209 6.459459 2.893106 2.701397 4.749619 4.597441 2.577811 3.093123 6.296259 5.342441 6.109543 4.711498 5.636740 6.654079 7.663062 6.565125 0.000000 3.531417 4.755002 2.191928 6.095621 5.894642 5.495446 6.862861 1.108423 6.566642 4.668376 7.681779 2.117781 6.724287 3.248333 7.067442 3.779699 3.847335 4.957283 4.843619 2.426542 2.572607 6.923792 6.291104 6.575761 5.120540 5.211555 6.491692 7.688088 6.472656 1.775807 0.000000 4.145223 3.547110 5.665848 2.182589 5.795623 7.159151 5.724738 6.583460 1.108469 7.557560 4.694724 6.668153 2.121435 6.967472 3.261557 3.955168 4.125209 3.885478 4.342329 6.148064 5.978130 2.469161 2.484619 5.921544 5.005217 7.371875 7.981221 6.710774 5.848573 6.519059 7.617757 0.000000 2.847440 2.919650 4.368310 2.187158 4.868755 6.069418 5.241868 5.030750 1.108324 6.179452 4.616625 5.093580 2.108885 5.455442 3.221792 2.462770 2.752782 3.401215 3.877500 4.967436 4.853203 3.089974 2.452182 5.000674 3.912475 6.353405 6.979429 6.295259 5.399180 4.871408 6.105870 1.771640 0.000000 6.053723 7.006294 5.573231 8.026303 3.528698 2.192084 4.761089 4.679254 7.642348 1.108351 6.094322 3.255873 6.896379 2.120103 6.427865 5.318352 6.760328 6.557260 7.695049 6.542993 5.300652 8.729537 8.707719 3.845511 3.781408 2.549084 2.446754 4.944099 4.908023 5.267319 4.925496 8.641196 7.249944 0.000000 5.594626 6.594857 5.550549 7.330347 2.798734 2.190373 4.289681 4.718611 6.657889 1.109139 5.306752 3.275339 5.939844 2.126936 5.525902 4.651980 6.161055 6.263145 7.458224 6.599622 5.512103 8.106117 7.967934 2.677365 2.970534 3.095088 2.549993 4.602216 4.763094 5.034823 5.300750 7.557529 6.147028 1.775916 0.000000 6.118618 5.919411 7.015326 5.754734 2.878308 4.284015 2.186549 7.394976 4.647155 5.396023 1.109381 6.484728 3.238765 5.874264 2.114895 5.241347 6.804614 5.275452 6.937875 8.009902 6.746893 5.917997 6.703652 2.643875 3.263571 4.767698 4.460676 2.474026 3.094170 7.783429 8.327028 5.016182 4.940773 6.321526 5.313979 0.000000 6.124216 5.539828 6.927997 5.448001 3.534369 4.762754 2.190186 7.604911 4.720867 6.083736 1.108319 6.864925 3.277197 6.401033 2.125672 5.481586 6.947227 4.698270 6.399264 7.822890 6.457092 5.318747 6.508488 3.820619 3.820429 4.845041 5.020702 2.495362 2.492359 8.156539 8.452746 5.107844 5.339352 6.939057 6.302084 1.775424 0.000000 0.5312528 0.4717373 0.2703284 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9045 NPrTT= 44932 LenC2= 8430 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -583.480560687073 -583.604900517880 -0.124339830807 -583.833179849054 -0.228279331173 -583.834764481748 -0.001584632694 -583.835996655198 -0.001232173450 -583.836546202468 -0.000549547270 -583.836570709100 -0.000024506632 -583.836685404733 -0.000114695633 -583.836683911879 0.000001492854 -583.836685800190 -0.000001888310 -583.836685801453 -0.000000001263 -583.836685810673 -0.000000009221 -583.836685811050 -0.000000000376 -583.836685811156 -0.000000000106 -583.836685811158 -0.000000000002 -583.836685811 15 5.813189459251e+02 -3.261499173786e+03 1.142627043044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27092658e-02 -4.24558540e-03 1.01869424e-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 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 1 -0.000462796 -0.000856517 0.007155248 0.001787385 -0.002606461 -0.003241820 0.007332543 0.002351958 -0.003297675 0.003367293 0.007866616 0.006915440 -0.000791974 -0.000230784 0.007614951 0.004230577 -0.005314934 -0.002818036 -0.005262750 0.000805188 -0.002727232 -0.008827736 -0.005028685 0.003831347 0.000367590 -0.006856155 0.001767970 -0.002625876 0.008410609 0.004048124 0.006764280 0.003798247 0.003138211 0.025184996 0.060284786 0.001311954 0.026716826 0.053769173 -0.020958190 -0.025892509 -0.059804161 -0.007056840 -0.028307710 -0.055972740 0.015215143 -0.003475399 -0.005790628 -0.003778607 0.002651765 0.005513909 -0.006339455 -0.002770253 -0.005821246 0.003371132 0.001274560 0.006149073 0.005052046 0.001888462 0.006813462 0.003393556 -0.001886435 -0.003486563 0.004262907 0.005028835 -0.002737732 0.003478727 0.003485017 0.006194899 -0.004049773 -0.000315217 -0.004212086 -0.007140637 0.003047736 0.006380114 -0.001700765 0.000154630 0.003063532 0.005262933 -0.004265212 -0.006712458 0.001623735 -0.003269726 -0.006978237 0.002738980 0.000933601 0.003429016 0.005109175 0.001892908 0.003412098 -0.006576904 -0.005884295 0.005577886 0.001690199 0.006835845 -0.000958337 -0.003454208 -0.004784787 0.001797456 -0.005337214 -0.008166172 0.000134563 0.000878201 -0.000379090 -0.002885511 -0.007223579 -0.000453526 -0.004332717 -0.006327286 0.004876616 -0.005166634 0.004168241 0.060284786 0.013017919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.846724494479 -583.846747947784 -0.000023453304 -583.846747859126 0.000000088657 -583.846747983029 -0.000000123903 -583.846748009741 -0.000000026712 -583.846748011406 -0.000000001664 -583.846748011432 -0.000000000027 -583.846748011449 -0.000000000017 -583.846748011 8 5.803894818375e+02 -3.234978315481e+03 1.129917077344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 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 -9.912092 -9.911549 -9.911193 -9.910261 -9.892412 -9.892332 -9.891947 -9.891041 -9.889658 -9.889574 -9.888092 -9.888002 -9.882799 -9.881392 -9.880750 -0.736706 -0.729860 -0.719765 -0.702666 -0.677619 -0.645827 -0.638959 -0.600477 -0.589056 -0.548117 -0.534552 -0.513847 -0.503281 -0.437434 -0.429879 -0.423104 -0.405982 -0.403146 -0.399953 -0.390451 -0.383432 -0.372889 -0.368565 -0.359217 -0.355279 -0.344032 -0.331166 -0.330226 -0.311293 -0.306427 -0.295482 -0.286554 -0.286074 -0.279281 -0.275136 -0.272702 -0.269819 -0.209887 -0.207365 -0.206379 -0.205591 0.023872 0.028081 0.031684 0.037029 0.084368 0.086659 0.090496 0.094225 0.107460 0.117878 0.121518 0.126325 0.140195 0.141501 0.149037 0.152271 0.155443 0.158856 0.161001 0.163097 0.166715 0.174216 0.178642 0.179695 0.183718 0.188267 0.190828 0.193569 0.200189 0.205417 0.212126 0.218661 0.227306 0.231857 0.236414 0.244273 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17429 0.81424 0.72347 0.62038 0.86802 0.91150 0.87864 0.06321 0.18474 0.13950 1.17430 0.81424 0.72333 0.62591 0.85726 0.91590 0.88028 0.06430 0.17238 0.15397 1.17433 0.81422 0.72489 0.63488 0.84556 0.91523 0.88381 0.04711 0.18164 0.15894 1.17433 0.81424 0.72518 0.62993 0.88752 0.87683 0.87786 0.15482 0.14106 0.11906 1.17428 0.81423 0.72314 0.62104 0.86123 0.92035 0.87977 0.05472 0.18053 0.13462 1.17433 0.81423 0.72500 0.62929 0.86844 0.88529 0.89157 0.07694 0.14288 0.16110 1.17433 0.81424 0.72536 0.62399 0.84517 0.91019 0.88952 0.04669 0.17555 0.16281 1.17426 0.81425 0.72624 0.65018 0.89137 0.86725 0.92256 0.11410 0.14458 0.17646 1.17425 0.81426 0.72609 0.64922 0.92646 0.85513 0.90315 0.17370 0.09684 0.16623 1.17426 0.81425 0.72617 0.64998 0.91391 0.84432 0.92249 0.16725 0.09167 0.17885 1.17426 0.81424 0.72569 0.64790 0.87961 0.87578 0.92567 0.11009 0.15178 0.18977 1.17451 0.81383 0.74541 0.33929 0.82300 0.91558 0.80196 0.17945 0.04201 0.19991 1.17451 0.81382 0.74544 0.34388 0.82606 0.89995 0.81657 0.16772 0.05268 0.18010 1.17451 0.81384 0.74518 0.33902 0.82013 0.91713 0.80367 0.17861 0.04187 0.20080 1.17450 0.81385 0.74456 0.34184 0.83392 0.89883 0.81016 0.14674 0.06047 0.19978 0.51400 0.24955 0.51409 0.29687 0.51265 0.26753 0.51450 0.29533 0.51475 0.28498 0.51298 0.28001 0.51443 0.27564 0.51394 0.29069 0.51355 0.29922 0.51192 0.24592 0.51300 0.28410 0.51460 0.28641 0.51405 0.29231 0.51353 0.27966 0.50852 0.26910 0.50902 0.26274 0.50876 0.26751 0.50987 0.25325 0.50903 0.26219 0.50845 0.26719 0.50831 0.26469 0.50933 0.26009 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 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 H -0.377981 -0.381858 -0.380615 -0.400825 -0.363905 -0.369070 -0.367845 -0.481257 -0.485340 -0.483154 -0.494815 -0.034960 -0.020716 -0.034753 -0.024648 0.236446 0.189040 0.219825 0.190164 0.200270 0.207013 0.209934 0.195365 0.187227 0.242162 0.202903 0.198995 0.193642 0.206807 0.222378 0.228238 0.223732 0.236882 0.228783 0.224354 0.227001 0.230582 0.00000 2.55936380e-02 -3.21910109e-03 9.90413337e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0651 -0.0082 0.2517 0.2601 -92.9823 -82.6953 -92.4498 6.3361 -1.2305 -0.6823 -3.6065 6.6805 -3.0740 6.3361 -1.2305 -0.6823 -0.6994 -4.4001 -6.6664 -7.9587 -3.7172 -5.0926 1.6118 -1.4368 0.1451 -7.9400 -2778.8119 -2452.9979 -344.8004 24.6526 -22.2557 -100.7908 -0.0560 0.9496 2.3775 -899.4093 -527.0143 -485.3124 4.9521 6.0314 -15.7603 0 -583.846748 6.729E-9 1.828E-5 -2.6813538,4.9668108,-2.285457,4.7107565,-0.9148766,-0.5072469 C01 [X(C15H22)] 0.0255936 -0.0032191 0.0990413 @ 0.000043015 -0.000029502 0.000012770 -0.000049799 -0.000000566 -0.000010597 0.000019886 0.000038236 0.000002611 0.000017412 -0.000012931 -0.000043575 0.000020675 0.000021117 -0.000037308 -0.000010345 -0.000024027 0.000012642 -0.000015576 -0.000022471 0.000017767 0.000024744 -0.000016244 0.000037124 0.000013919 0.000053861 0.000056602 -0.000002766 -0.000001664 0.000025693 -0.000026982 0.000014825 0.000054212 0.000005344 0.000023393 0.000005349 0.000007068 -0.000004206 -0.000018643 -0.000013394 -0.000008308 0.000004951 -0.000002382 -0.000022355 -0.000011841 -0.000008086 -0.000010672 -0.000006821 -0.000006994 0.000013022 -0.000015640 -0.000004670 -0.000012838 -0.000005149 0.000021514 0.000014031 0.000001709 0.000003685 0.000001930 0.000006877 -0.000002925 -0.000011714 0.000011678 0.000000208 -0.000010215 0.000017025 0.000001864 -0.000002332 -0.000009186 -0.000005454 -0.000009093 -0.000000888 -0.000004260 0.000010158 0.000007564 -0.000003312 0.000013715 0.000014736 -0.000005788 0.000004444 0.000001633 -0.000008106 -0.000002488 0.000004475 0.000002622 0.000010584 0.000004953 0.000006739 0.000019624 -0.000028850 -0.000000989 0.000002980 -0.000011548 0.000006791 -0.000018711 -0.000006034 -0.000015515 -0.000005197 -0.000023536 -0.000000581 0.000013206 -0.000008387 -0.000005392 -0.000005023 -0.000025924 -0.000004985 -0.000014921 -0.000025695 0.000002814 -0.000009648 -0.000010749 180.16049999999996 AuxInfo=1/0/N:1,2,3,4,8,9,12,13,14,15,10,11,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,9.2,10.2/rA:37CCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138329 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:1,2,3,4,8,9,12,13,14,15,10,11,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,9.2,10.2/rA:37CCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3834.inp" -scrdir="/scratch/" chk=000138329-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 000138329 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 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 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 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000075 0.018284 0.006462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.825547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.8250030628 194 448 194 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1,2,3,4,8,9,12,13,14,15,10,11,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,9.2,10.2/rA:37CCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547071 0.000000 1.545820 2.569790 0.000000 2.603962 1.547159 3.960980 0.000000 4.746500 5.110616 5.117252 5.655404 0.000000 5.327122 5.883733 5.252618 6.719829 1.544172 0.000000 5.301800 5.211573 5.765457 5.625361 1.543404 2.576730 0.000000 2.595601 3.954764 1.558436 5.197293 5.102359 4.939687 6.097828 0.000000 3.118030 2.614892 4.620012 1.558044 4.940225 6.218006 4.981046 5.534497 0.000000 5.196649 6.126391 4.941314 7.044084 2.585823 1.558663 3.958281 4.187495 6.576085 0.000000 5.428675 5.087444 6.256936 5.061890 2.590619 3.972102 1.558225 6.788788 4.186321 5.171186 0.000000 3.171427 4.443125 2.523926 5.599331 3.930355 3.587094 5.103980 1.477466 5.598034 2.713077 5.978298 0.000000 3.588251 3.089193 4.886293 2.553900 3.803397 5.195977 3.610127 5.703819 1.476246 5.830963 2.712283 5.421677 0.000000 4.005477 5.118783 3.585707 6.166899 3.120050 2.524798 4.437524 2.712811 5.922215 1.477512 5.479662 1.236327 5.462011 0.000000 4.327294 3.896047 5.400137 3.657141 3.042352 4.501621 2.536395 6.093593 2.711628 5.399730 1.477023 5.543221 1.235995 5.326848 0.000000 1.107385 2.180920 2.173332 2.938707 3.797707 4.486228 4.508690 2.713433 2.883024 4.367175 4.659037 2.758703 3.047533 3.327527 3.641367 0.000000 1.110714 2.190986 2.180893 2.766762 5.578288 6.200586 6.224494 2.940424 3.257640 5.901587 6.218176 3.733188 4.091184 4.655613 5.003907 1.781029 0.000000 2.171324 1.108305 2.877078 2.178277 4.465486 5.221254 4.353399 4.200032 2.924459 5.701595 4.334608 4.400928 2.848598 4.873386 3.339136 2.445181 3.088859 0.000000 2.182788 1.109864 2.711482 2.169186 6.064726 6.698636 6.110305 4.240912 3.546870 6.902099 6.049420 4.989461 4.120167 5.800214 4.907364 3.087880 2.626316 1.777671 0.000000 2.183149 2.921975 1.108741 4.259777 6.212780 6.328157 6.789454 2.183653 5.182799 5.982764 7.217554 3.451540 5.654865 4.589860 6.281592 3.080318 2.445543 3.424986 2.645654 0.000000 2.182180 2.695190 1.107671 4.216269 4.789440 4.808605 5.251056 2.179445 4.905118 4.737055 5.889265 2.704577 4.898018 3.539236 5.211181 2.623204 3.086637 2.579662 2.793603 1.779801 0.000000 3.539761 2.176885 4.740701 1.107312 6.154725 7.255476 5.849527 6.087703 2.183818 7.763134 5.158740 6.462840 2.871495 6.972737 3.833380 3.890562 3.806853 2.464829 2.498286 4.970436 4.806744 0.000000 2.912747 2.184322 4.243565 1.109286 6.553604 7.578106 6.655137 5.426997 2.166800 7.735495 6.085978 6.037595 3.469110 6.740278 4.646315 3.423477 2.647007 3.091067 2.468407 4.326878 4.715274 1.781001 0.000000 5.360246 5.808191 5.877320 6.148408 1.110300 2.182120 2.183983 5.729512 5.188930 2.904650 2.801026 4.511342 4.070428 3.627236 3.308526 4.314081 6.049058 5.277402 6.830302 6.978075 5.696145 6.694168 6.983627 0.000000 3.669497 4.134455 4.156279 4.710850 1.106519 2.174579 2.167712 4.229261 4.065710 2.725947 2.830116 3.223984 3.132780 2.703416 2.704358 2.695195 4.474527 3.624849 5.115517 5.247664 3.964486 5.321556 5.550654 1.776334 0.000000 5.220227 5.640033 4.940249 6.643059 2.181813 1.107881 2.729868 4.787842 6.381213 2.180680 4.222865 3.585913 5.382665 2.735317 4.716136 4.559084 6.197264 4.876038 6.323849 5.951805 4.295718 7.091231 7.535257 3.092479 2.601996 0.000000 6.421921 6.927704 6.354645 7.696859 2.187734 1.108825 2.915152 5.992009 7.102398 2.182644 4.324248 4.598743 5.974049 3.456546 5.132225 5.555154 7.285458 6.215505 7.752261 7.423750 5.879009 8.179842 8.585020 2.473403 3.089045 1.781212 0.000000 6.381738 6.296834 6.753893 6.706963 2.189897 2.806905 1.109294 6.991225 6.030208 4.310427 2.176053 5.890321 4.618663 5.073617 3.464419 5.577629 7.311734 5.400710 7.164356 7.782674 6.178466 6.874244 7.746916 2.567844 3.092692 2.985329 2.709457 0.000000 5.000317 4.756167 5.298335 5.364971 2.174097 2.823213 1.107970 5.800011 5.028871 4.191588 2.186590 4.953273 3.754975 4.447162 2.838426 4.393988 6.020264 3.774024 5.522293 6.253541 4.622065 5.499454 6.426378 3.093685 2.494359 2.526475 3.315655 1.781362 0.000000 2.782779 4.284972 2.190973 5.304223 5.646569 5.620332 6.737887 1.109100 5.550836 4.726867 7.278138 2.129104 5.928604 3.282210 6.459460 2.893107 2.701397 4.749619 4.597441 2.577810 3.093124 6.296258 5.342441 6.109544 4.711498 5.636741 6.654080 7.663062 6.565125 0.000000 3.531417 4.755002 2.191928 6.095621 5.894643 5.495446 6.862861 1.108424 6.566642 4.668375 7.681779 2.117780 6.724288 3.248333 7.067443 3.779700 3.847336 4.957284 4.843619 2.426542 2.572608 6.923792 6.291104 6.575762 5.120540 5.211555 6.491693 7.688088 6.472657 1.775807 0.000000 4.145222 3.547110 5.665848 2.182589 5.795623 7.159151 5.724738 6.583459 1.108469 7.557560 4.694724 6.668152 2.121435 6.967471 3.261558 3.955168 4.125208 3.885478 4.342329 6.148064 5.978130 2.469160 2.484619 5.921544 5.005217 7.371875 7.981221 6.710774 5.848573 6.519059 7.617757 0.000000 2.847440 2.919650 4.368310 2.187158 4.868754 6.069417 5.241867 5.030749 1.108324 6.179452 4.616624 5.093580 2.108885 5.455441 3.221792 2.462770 2.752782 3.401214 3.877500 4.967436 4.853203 3.089974 2.452182 5.000673 3.912474 6.353405 6.979428 6.295259 5.399179 4.871408 6.105870 1.771640 0.000000 6.053723 7.006295 5.573231 8.026304 3.528698 2.192085 4.761089 4.679255 7.642348 1.108351 6.094322 3.255873 6.896380 2.120103 6.427865 5.318352 6.760328 6.557260 7.695049 6.542992 5.300652 8.729537 8.707719 3.845511 3.781408 2.549084 2.446754 4.944099 4.908023 5.267319 4.925496 8.641196 7.249943 0.000000 5.594626 6.594857 5.550549 7.330348 2.798734 2.190373 4.289681 4.718612 6.657889 1.109138 5.306752 3.275340 5.939845 2.126936 5.525902 4.651981 6.161056 6.263145 7.458224 6.599622 5.512103 8.106117 7.967934 2.677366 2.970535 3.095087 2.549993 4.602216 4.763094 5.034824 5.300751 7.557530 6.147028 1.775916 0.000000 6.118618 5.919411 7.015326 5.754734 2.878307 4.284014 2.186548 7.394975 4.647155 5.396023 1.109381 6.484728 3.238765 5.874263 2.114895 5.241346 6.804614 5.275452 6.937874 8.009902 6.746892 5.917997 6.703652 2.643875 3.263571 4.767697 4.460676 2.474026 3.094169 7.783429 8.327028 5.016182 4.940772 6.321526 5.313979 0.000000 6.124215 5.539829 6.927998 5.448001 3.534369 4.762754 2.190186 7.604911 4.720867 6.083736 1.108320 6.864925 3.277197 6.401033 2.125672 5.481586 6.947227 4.698270 6.399264 7.822890 6.457091 5.318746 6.508489 3.820618 3.820429 4.845041 5.020703 2.495362 2.492359 8.156539 8.452747 5.107844 5.339352 6.939057 6.302084 1.775425 0.000000 C15H22 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 0 180.16049999999996 AuxInfo=1/0/N:1,2,3,4,8,9,12,13,14,15,10,11,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,9.2,10.2/rA:37CCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5312527 0.4717374 0.2703284 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= 9045 NPrTT= 44932 LenC2= 8430 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -583.522052778976 -583.633482957263 -0.111430178287 -583.843515329939 -0.210032372675 -583.844566346351 -0.001051016413 -583.845963499516 -0.001397153165 -583.846701277294 -0.000737777777 -583.846727103218 -0.000025825924 -583.846802211890 -0.000075108672 -583.846797948375 0.000004263515 -583.846802975748 -0.000005027373 -583.846803023376 -0.000000047628 -583.846803036505 -0.000000013130 -583.846803038118 -0.000000001613 -583.846803038218 -0.000000000100 -583.846803038236 -0.000000000018 -583.846803038 15 5.803892213111e+02 -3.234977942201e+03 1.129916914789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616112. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 2.28D+02 6.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 1.26D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 4.77D-01 8.98D-02. 111 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 6.32D-05 7.58D-04. 44 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 3.19D-09 3.98D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 1.57D-13 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 491 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.760 21.038 162.419 -3.491 -1.956 116.709 307.094 70.486 249.911 -12.772 -7.062 200.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.100S 2017-07-12T16:17:11.000+02:00 -9.91210 -9.91155 -9.91119 -9.91026 -9.89242 -9.89233 -9.89196 -9.89105 -9.88965 -9.88958 -9.88809 -9.88801 -9.88281 -9.88140 -9.88076 -0.73671 -0.72986 -0.71977 -0.70267 -0.67762 -0.64583 -0.63896 -0.60048 -0.58906 -0.54812 -0.53455 -0.51385 -0.50328 -0.43743 -0.42988 -0.42310 -0.40599 -0.40315 -0.39996 -0.39045 -0.38343 -0.37289 -0.36857 -0.35922 -0.35528 -0.34403 -0.33117 -0.33023 -0.31130 -0.30643 -0.29548 -0.28656 -0.28607 -0.27928 -0.27514 -0.27270 -0.26982 -0.20989 -0.20737 -0.20638 -0.20559 0.02388 0.02808 0.03169 0.03703 0.08436 0.08665 0.09049 0.09422 0.10746 0.11787 0.12151 0.12632 0.14019 0.14150 0.14903 0.15228 0.15543 0.15885 0.16100 0.16310 0.16671 0.17422 0.17864 0.17970 0.18372 0.18827 0.19083 0.19357 0.20019 0.20541 0.21212 0.21866 0.22730 0.23186 0.23642 0.24427 0.24652 0.25095 0.26160 0.26711 0.27564 0.28626 0.29047 0.29119 0.29575 0.30221 0.30979 0.31171 0.31653 0.32549 0.33364 0.33683 0.34997 0.36648 0.36913 0.38537 0.40271 0.41011 0.42337 0.42690 0.43320 0.43712 0.44933 0.45801 0.45893 0.46613 0.47776 0.48723 0.50121 0.50659 0.51210 0.53181 0.54844 0.55862 0.56299 0.57628 0.62203 0.62749 0.63379 0.65972 0.66970 0.69787 0.70866 0.75108 0.80578 0.86915 0.88942 0.90166 0.90947 0.91159 0.92228 0.93817 0.94057 0.96843 0.97768 0.99365 0.99891 1.00940 1.02433 1.04191 1.07139 1.07592 1.09503 1.10529 1.11200 1.11790 1.13836 1.15321 1.15679 1.16221 1.20227 1.22106 1.23801 1.26483 1.27046 1.29031 1.29933 1.31716 1.34174 1.38815 1.40521 1.43779 1.48444 22.37538 22.41604 22.52857 22.54874 22.58337 22.61716 22.63164 22.65161 22.65702 22.67343 22.67857 22.68249 22.69591 22.87880 22.88621 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 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 H -0.378340 -0.381603 -0.380689 -0.400949 -0.363948 -0.369076 -0.367893 -0.481184 -0.485278 -0.483289 -0.494791 -0.035088 -0.020758 -0.034570 -0.024547 0.236514 0.189113 0.219802 0.190162 0.200284 0.207038 0.209941 0.195382 0.187241 0.242186 0.202933 0.199014 0.193663 0.206817 0.222361 0.228223 0.223698 0.236869 0.228797 0.224387 0.226999 0.230581 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 C C C C C C C C C C C C C C C 0.047287 0.028361 0.026632 0.004374 0.065478 0.032870 0.032586 -0.030600 -0.024711 -0.030105 -0.037210 -0.035088 -0.020758 -0.034570 -0.024547 0.00000 1.97386457e-02 -1.61663357e-02 9.91135512e-02 1.84759701e+02 2.10377094e+01 1.62418749e+02 -3.49092196e+00 -1.95606379e+00 1.16709231e+02 -6.8382 -0.0006 0.0006 0.0006 7.0005 14.8662 35.0987 68.5994 74.9077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5958 68.5686 74.8669 98.4986 116.7784 123.9451 131.8733 157.2179 164.7445 200.4251 208.2816 227.7297 255.7606 267.3628 315.7431 320.4513 348.9426 355.2521 366.8418 420.2587 483.7730 498.0850 550.8888 557.6433 668.0127 679.4402 728.4789 752.2872 782.2220 818.2676 834.8749 846.1729 856.0032 895.6879 896.5351 940.2647 957.3154 976.3966 1002.5405 1034.8995 1062.7564 1072.7980 1076.4653 1082.2127 1084.3468 1099.9338 1133.1667 1137.5590 1156.7972 1164.9658 1172.4768 1181.8453 1208.6920 1218.8508 1239.9517 1258.2542 1271.0954 1281.3624 1282.3015 1295.8464 1298.9067 1313.9974 1318.0336 1320.1337 1322.1309 1339.3558 1343.7142 1350.0366 1360.8018 1364.5542 1454.7934 1457.0303 1457.9935 1458.3250 1461.4403 1462.8691 1463.4477 1465.6926 1467.7423 1480.6969 1483.2126 2270.9615 2272.0459 2956.0432 2962.2821 2963.7135 2963.9291 2965.4614 2966.0558 2968.0654 2971.5738 2974.7067 2975.8276 2978.7372 3007.4642 3010.6740 3011.9344 3013.2765 3015.6621 3021.0666 3027.7179 3032.5878 3039.6823 3049.2905 3054.3936 3.1913 4.2605 3.9720 3.2596 2.7882 2.1164 2.1842 2.3925 2.9514 2.5555 2.8956 2.2933 2.7561 2.8362 2.8946 2.8228 3.9822 3.4512 3.7191 2.9115 3.2068 3.0229 3.4327 3.4913 2.2228 2.1081 1.1881 1.3574 1.4074 1.7026 2.0369 1.8658 1.9540 1.7739 1.8345 2.0202 2.2156 1.9630 2.4114 2.0752 2.4193 2.5809 2.1643 2.1426 1.9312 2.3408 1.4296 1.3824 2.0173 1.8971 1.2906 1.1782 1.2616 1.2731 1.3386 1.3356 1.2194 1.2347 1.2360 1.0964 1.0895 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