Gaussian 09 GINC-KIMIK2034 CBGUSER 000131000 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,13,12,9,11,8,6,7,5,10,3,2,4,1/CRV:11.3,14.1/rA:35OOOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s1s4s5;s3s6;s9;s12;s13;s14;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s2;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21515.inp" -scrdir="/scratch/" chk=000131000.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 000131000 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 7 29 11 32 10 6 7 10 16 8 11 17 9 18 19 20 12 21 22 23 24 13 25 26 14 27 28 15 30 31 33 34 35 1.4318 1.3673 1.425 0.9725 1.4181 0.9723 1.2218 1.5249 1.5223 1.5076 1.0966 1.5159 1.5313 1.0935 1.5315 1.0961 1.0934 1.0957 1.5326 1.0978 1.0939 1.095 1.0947 1.53 1.0964 1.0968 1.5285 1.0967 1.0969 1.5205 1.0962 1.0963 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 11 6 6 6 7 7 10 5 5 5 8 8 11 2 2 2 5 5 9 1 1 1 6 6 19 7 7 7 12 12 21 1 1 4 3 3 3 6 6 23 9 9 9 13 13 25 12 12 12 14 14 27 13 13 13 15 15 30 14 14 14 33 33 34 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 29 32 7 10 16 10 16 16 8 11 17 11 17 17 5 9 18 9 18 18 6 19 20 19 20 20 12 21 22 21 22 22 4 5 5 6 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 30 31 30 31 31 33 34 35 34 35 35 109.7752 107.9684 107.6665 113.0219 102.2974 111.8053 109.7425 111.2436 108.2605 102.5262 111.2188 115.1274 110.9565 109.1696 107.783 108.8221 109.1651 106.6836 111.2166 110.9359 109.8909 105.3723 109.1366 107.8619 114.3315 111.8124 108.1064 112.1274 109.5026 111.1812 108.3155 108.3398 107.2107 124.4135 110.0926 125.4778 108.8143 108.7 107.947 111.1136 112.0204 108.1449 111.2599 110.1164 109.3723 109.2601 109.5436 107.1985 111.3286 109.6413 109.5363 109.6571 109.4519 107.1308 111.4945 109.8465 109.8861 109.2241 109.0644 107.223 110.9909 111.0052 110.2627 108.3083 108.0935 108.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 10 8 8 29 29 29 32 32 32 7 7 7 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 7 7 16 16 5 5 5 11 11 11 17 17 17 5 5 5 8 8 8 17 17 17 2 2 2 5 5 5 18 18 18 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 30 30 30 31 31 31 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 10 10 7 7 7 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 19 20 4 5 5 9 18 6 23 24 8 11 17 8 11 17 8 11 17 2 9 18 2 9 18 2 9 18 1 4 1 4 1 4 1 19 20 1 19 20 1 19 20 3 23 24 3 23 24 3 23 24 12 21 22 12 21 22 12 21 22 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 30 31 15 30 31 15 30 31 33 34 35 33 34 35 33 34 35 -22.0248 -145.2338 97.544 -175.3145 3.2967 -61.1291 60.4208 179.1183 -60.8626 60.2742 177.3537 89.814 -151.5473 -28.5933 -28.1083 90.5304 -146.5155 -143.7424 -25.1037 97.8504 -171.4082 68.3015 -54.3336 -57.9319 -178.2221 59.1428 61.8497 -58.4406 178.9244 16.4388 -164.9682 -103.7929 74.8002 134.6201 -46.7868 31.1095 150.9404 -85.8055 -87.7138 32.1171 155.3713 153.6407 -86.5284 36.7258 -173.9229 66.4307 -54.6518 -60.4799 179.8738 58.7912 58.9994 -60.647 178.2705 60.4917 -59.7662 -178.0525 -179.421 60.3211 -57.9652 -56.1856 -176.4435 65.2702 178.8361 -59.8687 57.6848 -60.2185 61.0767 178.6302 55.7632 177.0584 -65.3881 -178.3586 60.122 -57.168 59.8471 -61.6723 -178.9623 -57.3076 -178.827 63.883 178.6345 -60.1433 57.5868 -59.8553 61.3669 179.097 57.3946 178.6168 -63.6531 60.1752 -60.3376 179.9262 -61.4087 178.0785 58.3423 -178.2989 61.1883 -58.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 42570 LenC2= 7583 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.28D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00312 0.00358 0.00382 0.00386 0.00423 0.00493 0.00509 0.00689 0.01230 0.01473 0.02576 0.03384 0.03506 0.03511 0.03549 0.03717 0.04059 0.04360 0.04574 0.04800 0.04836 0.04866 0.04910 0.04991 0.05089 0.05256 0.05498 0.05545 0.05606 0.05627 0.05894 0.06271 0.07097 0.08059 0.08333 0.08400 0.08405 0.08446 0.10679 0.11483 0.11841 0.12155 0.12252 0.12279 0.12310 0.13429 0.14011 0.15910 0.15993 0.16000 0.16159 0.17104 0.18135 0.19064 0.20621 0.21247 0.21928 0.22009 0.22209 0.23036 0.23237 0.25447 0.26871 0.29056 0.29331 0.29416 0.29511 0.29596 0.29936 0.30504 0.32041 0.32111 0.33600 0.33979 0.34013 0.34042 0.34056 0.34080 0.34094 0.34104 0.34202 0.34207 0.34272 0.34276 0.34308 0.34324 0.34407 0.34504 0.34824 0.35015 0.35100 0.38566 0.39401 0.44658 0.48566 0.52870 0.54361 0.91735 RFO step: Lambda=-1.42760220D-07. 1 2 3 0.00158879 0.00000186 0.00000000 0.00000176 0.00000068 0.00000068 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 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 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 2.83003 2.63750 2.76731 1.88866 2.78220 1.87159 2.36181 2.93227 2.95178 2.90842 2.09817 2.93922 2.90967 2.09694 2.90334 2.10938 2.08568 2.07644 2.91869 2.09565 2.09627 2.09335 2.08646 2.91887 2.08863 2.09882 2.92164 2.09818 2.09987 2.91748 2.09518 2.09619 2.09095 2.09130 2.08912 1.91406 1.88072 1.90780 2.04624 1.81903 1.93882 1.90989 1.86407 1.88015 1.81505 1.99725 1.90286 1.93275 1.90342 1.90911 1.90591 1.86429 1.92177 1.98205 1.88349 1.90633 1.85419 1.87885 1.85875 1.95538 1.99773 1.91180 1.96337 1.89442 1.90882 1.91258 1.90530 1.87739 2.12815 1.93462 2.21969 1.94396 1.93973 1.82086 1.94214 1.92096 1.89179 1.96900 1.89328 1.90727 1.92358 1.90821 1.85921 1.97153 1.90923 1.91603 1.90439 1.90398 1.85501 1.97247 1.90277 1.90469 1.91341 1.91256 1.85416 1.93706 1.93783 1.94621 1.87808 1.88087 1.88097 0.27473 -1.82281 2.41129 3.13779 -0.04220 0.93047 3.08060 -1.13460 -1.25201 0.92428 2.95947 2.46795 -1.70451 0.43944 0.35446 2.46518 -1.67405 -1.66565 0.44508 2.58903 3.10770 1.02930 -1.08663 -1.11016 3.09462 0.97870 0.92040 -1.15799 3.00927 -0.20594 2.89474 -2.40795 0.69274 1.85489 -1.32761 -0.38773 1.65943 -2.43365 -2.54114 -0.49398 1.69613 1.64038 -2.59564 -0.40553 -3.01260 1.09564 -1.00184 -0.96825 3.14000 1.04251 1.13002 -1.04492 3.14078 1.04761 -1.07180 -3.11535 -3.13351 1.03026 -1.01329 -1.03042 3.13335 1.08980 -3.12921 -0.99299 1.02738 -1.02019 1.11604 3.13640 1.03175 -3.11522 -1.09485 -3.13798 1.02038 -1.00878 1.02606 -1.09875 -3.12792 -1.01192 -3.13673 1.11728 -3.13911 -1.00675 1.01142 -1.01157 1.12079 3.13896 1.00812 3.14048 -1.12454 1.04573 -1.04238 -3.14024 -1.08066 3.11442 1.01655 -3.10922 1.08586 -1.01200 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00006 0.00003 -0.00003 0.00000 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00026 -0.00002 0.00004 -0.00003 -0.00003 0.00007 -0.00004 0.00006 -0.00002 -0.00004 -0.00011 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00002 -0.00006 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00008 -0.00002 -0.00003 0.00002 -0.00006 0.00020 -0.00017 -0.00019 0.00023 0.00002 -0.00020 0.00004 0.00008 0.00015 -0.00007 -0.00016 0.00007 -0.00002 0.00000 0.00023 -0.00013 -0.00022 -0.00007 -0.00001 0.00005 0.00016 0.00006 0.00000 -0.00025 0.00020 0.00003 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00007 0.00002 -0.00019 -0.00009 0.00020 -0.00002 0.00012 -0.00010 -0.00003 -0.00002 -0.00001 0.00003 -0.00009 0.00006 0.00003 0.00000 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-0.00064 -0.00056 -0.00014 -0.00058 -0.00037 0.00005 -0.00039 -0.00047 -0.00006 -0.00050 0.00034 0.00059 0.00020 0.00045 0.00068 0.00093 0.00018 0.00014 0.00024 0.00004 0.00001 0.00011 0.00019 0.00016 0.00026 -0.00012 -0.00002 0.00013 0.00009 0.00018 0.00034 0.00011 0.00021 0.00036 0.00004 -0.00009 -0.00009 -0.00031 -0.00044 -0.00044 -0.00006 -0.00019 -0.00020 -0.00031 -0.00028 -0.00022 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00007 -0.00057 -0.00063 -0.00058 -0.00066 -0.00071 -0.00066 -0.00067 -0.00072 -0.00067 -0.00053 -0.00053 -0.00055 -0.00047 -0.00047 -0.00049 -0.00056 -0.00056 -0.00058 -0.00046 -0.00046 -0.00047 -0.00044 -0.00044 -0.00045 -0.00044 -0.00043 -0.00045 0.00036 -0.00026 0.00006 0.00001 0.00003 -0.00003 0.00009 -0.00022 0.00014 -0.00013 -0.00005 -0.00033 -0.00003 0.00007 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00010 -0.00006 -0.00003 0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00025 0.00031 0.00007 0.00007 0.00039 -0.00018 -0.00064 0.00035 0.00006 -0.00022 0.00003 0.00033 0.00018 -0.00033 -0.00029 -0.00016 0.00001 -0.00007 0.00026 0.00024 -0.00018 -0.00017 -0.00012 0.00016 0.00024 0.00002 0.00015 -0.00008 -0.00010 -0.00004 0.00000 0.00007 0.00002 -0.00004 0.00003 -0.00009 0.00015 0.00012 -0.00029 0.00013 -0.00001 -0.00008 0.00005 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00005 0.00003 -0.00001 -0.00004 -0.00006 0.00005 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00007 -0.00002 -0.00003 -0.00003 -0.00002 0.00056 0.00055 0.00068 -0.00071 -0.00056 0.00164 0.00129 0.00149 -0.00269 -0.00302 -0.00288 -0.00007 0.00025 -0.00032 0.00008 0.00039 -0.00018 -0.00056 -0.00024 -0.00081 -0.00110 -0.00066 -0.00110 -0.00111 -0.00067 -0.00111 -0.00114 -0.00069 -0.00113 0.00033 0.00049 0.00031 0.00047 0.00097 0.00114 -0.00033 -0.00056 -0.00020 -0.00028 -0.00051 -0.00015 -0.00019 -0.00042 -0.00006 -0.00087 -0.00079 -0.00069 -0.00071 -0.00063 -0.00053 -0.00049 -0.00041 -0.00031 0.00001 0.00001 0.00003 -0.00050 -0.00049 -0.00047 -0.00004 -0.00004 -0.00002 -0.00056 -0.00054 -0.00052 -0.00058 -0.00056 -0.00055 -0.00053 -0.00051 -0.00049 -0.00111 -0.00115 -0.00113 -0.00114 -0.00118 -0.00116 -0.00117 -0.00121 -0.00119 -0.00079 -0.00079 -0.00084 -0.00072 -0.00072 -0.00076 -0.00081 -0.00081 -0.00086 -0.00055 -0.00058 -0.00058 -0.00052 -0.00054 -0.00055 -0.00052 -0.00054 -0.00055 2.83039 2.63725 2.76738 1.88867 2.78223 1.87156 2.36191 2.93204 2.95193 2.90828 2.09812 2.93889 2.90965 2.09701 2.90331 2.10932 2.08569 2.07642 2.91867 2.09574 2.09621 2.09332 2.08650 2.91883 2.08868 2.09881 2.92167 2.09819 2.09989 2.91745 2.09520 2.09619 2.09096 2.09131 2.08914 1.91403 1.88048 1.90811 2.04631 1.81910 1.93922 1.90971 1.86343 1.88050 1.81511 1.99703 1.90288 1.93308 1.90360 1.90878 1.90562 1.86413 1.92178 1.98198 1.88375 1.90656 1.85401 1.87867 1.85863 1.95554 1.99796 1.91182 1.96353 1.89434 1.90872 1.91254 1.90530 1.87746 2.12816 1.93458 2.21972 1.94387 1.93988 1.82098 1.94185 1.92109 1.89178 1.96892 1.89333 1.90725 1.92360 1.90823 1.85921 1.97155 1.90928 1.91606 1.90438 1.90394 1.85495 1.97252 1.90271 1.90468 1.91342 1.91257 1.85415 1.93709 1.93790 1.94619 1.87806 1.88084 1.88095 0.27529 -1.82225 2.41197 3.13708 -0.04276 0.93211 3.08189 -1.13311 -1.25470 0.92127 2.95659 2.46789 -1.70426 0.43912 0.35454 2.46558 -1.67423 -1.66621 0.44484 2.58822 3.10659 1.02864 -1.08773 -1.11127 3.09396 0.97759 0.91927 -1.15869 3.00813 -0.20562 2.89523 -2.40764 0.69321 1.85586 -1.32647 -0.38807 1.65887 -2.43385 -2.54142 -0.49449 1.69599 1.64019 -2.59606 -0.40559 -3.01347 1.09485 -1.00253 -0.96896 3.13937 1.04198 1.12953 -1.04533 3.14047 1.04762 -1.07179 -3.11532 -3.13401 1.02977 -1.01376 -1.03047 3.13331 1.08978 -3.12977 -0.99353 1.02685 -1.02077 1.11547 3.13586 1.03122 -3.11573 -1.09534 -3.13910 1.01923 -1.00992 1.02492 -1.09994 -3.12908 -1.01309 -3.13795 1.11609 -3.13991 -1.00755 1.01058 -1.01229 1.12007 3.13820 1.00730 3.13967 -1.12539 1.04518 -1.04296 -3.14083 -1.08118 3.11387 1.01600 -3.10973 1.08531 -1.01255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.007822 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.506283e-07 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 7 29 11 32 10 6 7 10 16 8 11 17 9 18 19 20 12 21 22 23 24 13 25 26 14 27 28 15 30 31 33 34 35 1.4976 1.3957 1.4644 0.9994 1.4723 0.9904 1.2498 1.5517 1.562 1.5391 1.1103 1.5554 1.5397 1.1097 1.5364 1.1162 1.1037 1.0988 1.5445 1.109 1.1093 1.1078 1.1041 1.5446 1.1053 1.1106 1.5461 1.1103 1.1112 1.5439 1.1087 1.1093 1.1065 1.1067 1.1055 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 11 6 6 6 7 7 10 5 5 5 8 8 11 2 2 2 5 5 9 1 1 1 6 6 19 7 7 7 12 12 21 1 1 4 3 3 3 6 6 23 9 9 9 13 13 25 12 12 12 14 14 27 13 13 13 15 15 30 14 14 14 33 33 34 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 29 32 7 10 16 10 16 16 8 11 17 11 17 17 5 9 18 9 18 18 6 19 20 19 20 20 12 21 22 21 22 22 4 5 5 6 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 30 31 30 31 31 33 34 35 34 35 35 109.6676 107.7574 109.3089 117.241 104.2227 111.0865 109.4287 106.8036 107.7247 103.9948 114.4341 109.0257 110.7387 109.0579 109.3842 109.2007 106.8158 110.109 113.5633 107.916 109.2244 106.2371 107.65 106.4985 112.0349 114.4614 109.5378 112.4931 108.542 109.3671 109.5826 109.1658 107.5667 121.9338 110.8453 127.1788 111.3806 111.1385 104.3276 111.2762 110.0628 108.3915 112.8153 108.477 109.2786 110.2128 109.3322 106.5246 112.9602 109.3907 109.7806 109.1134 109.0903 106.2843 113.0142 109.0206 109.1305 109.6303 109.5817 106.2356 110.9856 111.0295 111.5095 107.6063 107.7659 107.7718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 8 8 29 29 29 32 32 32 7 7 7 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 7 7 16 16 5 5 5 11 11 11 17 17 17 5 5 5 8 8 8 17 17 17 2 2 2 5 5 5 18 18 18 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 30 30 30 31 31 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 10 10 7 7 7 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 19 20 4 5 5 9 18 6 23 24 8 11 17 8 11 17 8 11 17 2 9 18 2 9 18 2 9 18 1 4 1 4 1 4 1 19 20 1 19 20 1 19 20 3 23 24 3 23 24 3 23 24 12 21 22 12 21 22 12 21 22 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 30 31 15 30 31 15 30 31 33 34 35 33 34 35 33 34 15.741 -104.4393 138.1569 179.7823 -2.418 53.3122 176.5056 -65.0075 -71.7347 52.9574 169.5653 141.4034 -97.6611 25.1782 20.309 141.2446 -95.9161 -95.4345 25.501 148.3403 178.0579 58.9744 -62.2591 -63.6076 177.3089 56.0754 52.7353 -66.3482 172.4183 -11.7998 165.8566 -137.9654 39.6909 106.2774 -76.0663 -22.2155 95.0783 -139.4376 -145.5966 -28.3028 97.1814 93.987 -148.7192 -23.235 -172.6094 62.7757 -57.4014 -55.4764 179.9087 59.7316 64.7455 -59.8694 179.9535 60.0236 -61.4099 -178.4964 -179.537 59.0295 -58.057 -59.039 179.5275 62.4409 -179.2907 -56.8941 58.8643 -58.4524 63.9441 179.7026 59.1147 -178.4887 -62.7303 -179.7932 58.4637 -57.799 58.7891 -62.954 -179.2168 -57.9785 -179.7216 64.0157 -179.858 -57.6828 57.9499 -57.9589 64.2164 179.849 57.7608 179.9361 -64.4313 59.916 -59.724 -179.9226 -61.9171 178.4429 58.2443 -178.145 62.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 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5.244282 4.232634 5.196495 2.766133 6.519840 2.165434 5.184381 5.679285 1.105255 2.187938 2.823275 4.261616 4.404474 5.034065 3.101947 7.183958 7.176487 2.522948 3.081526 5.044654 6.127030 0.000000 6.144285 3.297967 6.421756 5.450814 4.253895 4.789623 2.796421 6.117377 2.179851 5.188863 5.401051 1.110647 2.180631 2.805334 4.246056 4.796749 4.260902 2.569576 6.951238 6.528855 3.097255 2.523440 4.806694 6.128560 1.775788 0.000000 7.657623 4.470947 6.673612 7.065213 5.288297 5.784745 4.231708 7.312437 2.806202 6.650548 5.596567 2.181136 1.110308 2.178821 2.802544 5.210592 5.651293 4.775556 7.787765 7.952069 2.584354 3.143672 4.611740 6.033851 2.540138 3.097258 0.000000 7.440968 4.944311 6.105093 7.210581 5.291612 5.405199 4.242613 6.939092 2.807447 6.641915 5.294171 2.186839 1.111202 2.179183 2.800972 5.531820 4.959224 4.441351 7.555416 7.356142 3.136142 2.584082 4.330049 6.015678 3.104770 2.543210 1.777488 0.000000 3.881344 0.999435 6.442880 2.003704 2.572158 4.062114 2.008999 4.681795 3.280808 2.499593 5.106239 3.842497 5.299136 6.226055 7.661662 2.789313 4.347039 2.407687 5.268332 5.485088 3.541864 4.139507 5.143272 5.232125 3.436264 4.066503 5.470169 5.881220 0.000000 8.876406 5.099765 8.725910 7.821492 6.679919 7.405474 5.246536 8.844131 4.238906 7.736117 7.622402 2.797731 2.176441 1.108723 2.182404 6.806361 7.084549 5.433500 9.505979 9.407079 4.438469 4.774959 6.759845 8.144531 2.590047 3.121492 2.529811 3.091836 5.987166 0.000000 8.690349 5.517707 8.301835 7.951786 6.682699 7.114222 5.254931 8.539090 4.240215 7.728270 7.405191 2.801770 2.178263 1.109257 2.182175 7.055321 6.547436 5.141854 9.317716 8.910418 4.781243 4.428404 6.573123 8.132689 3.143518 2.572282 3.092735 2.533310 6.362968 1.774098 0.000000 4.795030 6.340699 0.990401 6.401138 4.225884 2.768403 4.967181 3.374868 4.749038 5.174557 2.028004 6.000521 6.375711 7.792166 8.486976 4.593182 2.653122 5.111277 3.569127 3.309948 4.961828 3.829630 2.369458 2.877860 6.878508 6.125108 6.542670 5.725338 6.702750 8.493541 7.884245 0.000000 10.195247 6.833379 8.928991 9.529777 7.865591 8.279263 6.700057 9.824214 5.310995 9.189512 8.025641 4.281455 2.844871 2.198044 1.106485 7.827245 8.000635 7.058470 10.333083 10.372710 5.201998 5.501588 6.978215 8.512585 4.483545 4.812172 2.617659 3.164998 7.814642 2.547596 3.108481 8.655156 0.000000 10.030245 7.151509 8.508156 9.636199 7.865461 8.015000 6.704790 9.545747 5.309613 9.180807 7.814456 4.282741 2.844128 2.198740 1.106671 8.043355 7.523076 6.833550 10.155757 9.918552 5.496427 5.198581 6.792274 8.497329 4.826030 4.472457 3.165529 2.614663 8.106951 3.109065 2.549830 8.049954 1.786001 0.000000 10.867683 7.460881 9.910234 10.112038 8.670075 9.084255 7.334594 10.595351 6.089114 9.865152 9.053612 4.774784 3.539938 2.203922 1.105515 8.819312 8.629450 7.444712 11.245141 11.035447 6.264347 6.259967 8.063864 9.671708 4.950453 4.931571 3.818843 3.817032 8.382656 2.531410 2.529283 9.515506 1.786887 1.787103 0.000000 0.8447322 0.2481962 0.1986741 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 42570 LenC2= 7547 LenP2D= 24506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.34D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.704153499052 -730.838078693250 -0.133925194198 -730.951146561954 -0.113067868703 -730.127362070622 0.823784491331 -731.024882579945 -0.897520509323 -731.097938957194 -0.073056377250 -731.104773241548 -0.006834284354 -731.105416111248 -0.000642869699 -731.105454528123 -0.000038416876 -731.105408629270 0.000045898853 -731.105408095128 0.000000534142 -731.105408895076 -0.000000799948 -731.105408927893 -0.000000032818 -731.105408954061 -0.000000026167 -731.105408955042 -0.000000000982 -731.105408955046 -0.000000000003 -731.105408955082 -0.000000000036 -731.105408955 17 7.287966777969e+02 -3.829233919104e+03 1.308916055922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80714244e+00 2.01393767e+00 -2.16989922e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031092135 -0.016708431 0.014704448 -0.007698167 -0.027009384 0.014512695 0.028002754 0.019336682 0.007721863 0.014243900 -0.027534413 -0.009623868 0.003630970 0.016494980 0.003809431 0.000306673 0.008143347 -0.011002908 -0.009402148 0.013313318 -0.008891603 -0.002372410 0.016664789 0.020298997 -0.005643099 -0.002989659 0.006772277 -0.011279550 -0.005089825 -0.013804028 -0.009004734 -0.009869782 -0.005146966 0.001437451 0.004843165 -0.004971058 0.001039849 -0.007519460 0.006744037 -0.000259142 0.004149547 -0.003358699 -0.006371946 -0.000554338 0.001400424 -0.005145924 -0.001690307 -0.006019410 -0.008243395 0.002864120 0.000386322 0.000359527 -0.002804501 0.005781200 0.003980916 0.003619178 -0.001810334 -0.004776149 0.000127111 0.006660348 0.002343020 0.000726124 -0.008909554 0.001706933 0.008340832 0.001844281 -0.007747388 -0.004056071 -0.010348973 0.005883255 -0.001996519 0.000789829 0.000695999 -0.006384492 -0.000497662 -0.000075785 -0.000919936 0.007830045 -0.000924771 0.000824459 -0.008093249 0.000747141 0.008347746 0.001592448 0.000284446 -0.004239586 -0.016569512 -0.000053234 -0.007765458 -0.001192265 0.001928272 -0.001671113 0.007568851 -0.009712527 0.012884083 0.005633499 -0.001529549 0.001116086 -0.007119674 0.000416347 0.007185309 0.001596430 -0.007859670 -0.000177599 0.001712337 0.031092135 0.009213915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.133884808254 -731.134334582158 -0.000449773903 -731.134333697318 0.000000884840 -731.134336072505 -0.000002375187 -731.134486667254 -0.000150594748 -731.134485576001 0.000001091253 -731.134486969378 -0.000001393377 -731.134486979706 -0.000000010328 -731.134486999697 -0.000000019991 -731.134487002312 -0.000000002614 -731.134487002332 -0.000000000020 -731.134487002331 0.000000000000 -731.134487002 12 7.276001598645e+02 -3.783450804493e+03 1.286834758848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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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 1.13246 0.85921 0.96095 0.88238 1.16287 1.01132 1.22658 0.33493 0.19953 0.42039 1.13233 0.85948 0.94106 0.92862 1.19225 0.99691 1.25395 0.43087 0.25051 0.47829 1.13237 0.85948 0.94800 0.90798 1.18711 1.10381 1.14135 0.43323 0.36048 0.35510 1.13253 0.85916 0.97540 0.86153 1.23929 1.05512 1.08400 0.43794 0.20462 0.39045 1.17429 0.81398 0.72333 0.62217 0.87771 0.84322 0.92077 0.08568 0.05313 0.21999 1.17431 0.81408 0.72681 0.55416 0.86034 0.87221 0.89802 0.04982 0.06690 0.14459 1.17448 0.81402 0.74076 0.57317 0.86179 0.76849 0.89796 0.05244 0.04719 0.14476 1.17445 0.81409 0.74986 0.63956 0.91894 0.66959 0.98531 0.09864 0.03912 0.24133 1.17429 0.81413 0.72601 0.62001 0.86799 0.88245 0.91339 0.05184 0.15890 0.19920 1.17467 0.81383 0.80551 0.25439 0.80816 0.88427 0.73533 0.12418 0.03682 0.14802 1.17442 0.81419 0.74284 0.63151 0.92700 0.75934 0.89382 0.23936 0.07903 0.13727 1.17428 0.81421 0.72229 0.62953 0.84605 0.90658 0.90741 0.04575 0.14869 0.17977 1.17432 0.81423 0.72453 0.61342 0.86175 0.88239 0.90518 0.04537 0.14721 0.18700 1.17431 0.81428 0.72447 0.60788 0.85275 0.88901 0.90789 0.05813 0.14426 0.18474 1.17426 0.81436 0.72485 0.68463 0.89357 0.89343 0.91193 0.18583 0.18924 0.22451 0.50488 0.21417 0.51469 0.24155 0.51425 0.29009 0.51289 0.24298 0.51514 0.24283 0.51133 0.27778 0.51600 0.29383 0.51660 0.24964 0.51521 0.26082 0.51044 0.24479 0.51339 0.30693 0.51356 0.29384 0.51396 0.30782 0.46964 0.16114 0.51387 0.28418 0.51423 0.29109 0.48926 0.17074 0.51091 0.27834 0.51105 0.28170 0.51130 0.27137 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.190622 -0.464266 -0.428908 -0.240032 -0.334279 -0.161243 -0.075046 -0.330891 -0.408205 0.214820 -0.398772 -0.374555 -0.355405 -0.357735 -0.696626 0.280948 0.243762 0.195666 0.244136 0.242029 0.210887 0.190170 0.233762 0.223965 0.244770 0.179674 0.192601 0.178216 0.369215 0.201950 0.194677 0.340003 0.210747 0.207252 0.217334 0.00000 -5.45950950e-01 1.75199338e+00 3.59964653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3877 4.4531 0.9149 4.7532 -102.4269 -105.9872 -89.2860 4.3623 -2.0635 5.3720 -3.1936 -6.7538 9.9474 4.3623 -2.0635 5.3720 32.2026 8.1773 -5.2014 -18.3173 9.2084 -9.2448 27.5574 5.0233 15.3655 18.3364 -5592.0222 -1489.8498 -237.6662 232.7311 -173.2698 115.0648 128.6979 -128.9027 41.5890 -1320.5152 -932.7564 -268.0956 68.9046 -28.1958 59.4550 0 -731.134487 8.238E-9 3.398E-5 -2.3743281,-5.0212887,7.3956169,3.2432881,-1.5341614,3.9939513 C01 [X(C11H20O4)] -0.545951 1.7519934 0.3599647 @ -0.000048060 -0.000072656 -0.000012849 -0.000017776 -0.000004786 -0.000034494 -0.000006056 -0.000048150 0.000066697 0.000022919 -0.000041428 -0.000006302 0.000155998 0.000082643 0.000012679 0.000108774 -0.000097321 -0.000013678 -0.000017643 0.000042077 0.000060704 -0.000091468 0.000094032 -0.000026450 -0.000000722 -0.000008993 0.000021980 -0.000016461 0.000069447 0.000032775 -0.000015122 0.000029537 -0.000032938 -0.000001449 0.000009427 0.000004637 0.000021171 -0.000021180 -0.000005308 -0.000018842 0.000009281 -0.000004308 0.000016081 -0.000010595 0.000005110 -0.000055538 -0.000030084 -0.000000586 -0.000035194 0.000031554 0.000014270 -0.000000124 -0.000023023 -0.000014136 0.000015106 -0.000003430 0.000008776 0.000009385 -0.000001739 0.000000138 0.000000938 -0.000004591 -0.000033306 0.000007041 -0.000016323 0.000002749 -0.000004298 -0.000030814 0.000022994 -0.000009582 0.000001912 -0.000021326 -0.000009268 -0.000015474 0.000000634 0.000005159 0.000000301 -0.000006043 0.000003461 0.000002208 -0.000006683 -0.000005605 0.000007676 -0.000000616 0.000004556 0.000019310 0.000016403 0.000000265 -0.000006435 -0.000004031 0.000002613 -0.000004106 -0.000002031 -0.000006854 0.000046547 -0.000027771 0.000000342 0.000000560 -0.000008320 -0.000006453 0.000001257 -0.000003082 -0.000007296 -0.000006638 -0.000006287 196.11529999999993 AuxInfo=1/0/N:15,14,13,12,9,11,8,6,7,5,10,3,2,4,1/CRV:11.3,14.1/rA:35OOOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s1s4s5;s3s6;s9;s12;s13;s14;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s2;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000131000 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,13,12,9,11,8,6,7,5,10,3,2,4,1/CRV:11.3,14.1/rA:35OOOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s1s4s5;s3s6;s9;s12;s13;s14;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s2;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23059.inp" -scrdir="/scratch/" chk=000131000-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 000131000 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000077 0.089395 0.029129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.649588e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.8814155182 190 440 190 59 59 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 35 35 35 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,12,9,11,8,6,7,5,10,3,2,4,1/CRV:11.3,14.1/rA:35OOOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s1s4s5;s3s6;s9;s12;s13;s14;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s2;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316946 0.000000 4.391537 6.139986 0.000000 2.314170 2.821522 6.037625 0.000000 2.417748 2.467574 3.886632 2.501120 0.000000 2.442241 3.900418 2.488221 3.649318 1.551689 0.000000 3.640748 1.464399 4.872389 2.970211 1.562017 2.658292 0.000000 1.497587 4.828042 2.938933 3.558518 2.448309 1.555368 3.803558 0.000000 4.885430 2.409706 4.781171 4.476581 2.592122 3.196156 1.536379 4.656859 0.000000 1.395706 2.960676 4.795284 1.249818 1.539068 2.439257 2.531396 2.365950 3.924224 0.000000 3.728886 4.757090 1.472279 4.934174 2.599053 1.539733 3.583808 2.546765 3.536050 3.747106 0.000000 6.139553 2.917113 6.174014 5.390849 3.967914 4.631193 2.561562 6.052244 1.544504 5.091238 5.023907 0.000000 7.419213 4.329532 6.632356 6.851073 5.165297 5.595153 3.942500 7.113614 2.573209 6.449364 5.621128 1.544601 0.000000 8.691425 5.302888 8.116251 7.914875 6.509016 7.013173 5.138215 8.497123 3.956083 7.667439 7.139505 2.576668 1.546063 0.000000 9.976721 6.706634 8.854717 9.335349 7.742147 8.105038 6.482069 9.634654 5.150067 9.005473 7.998870 3.957069 2.576858 1.543864 0.000000 3.037733 2.617928 4.075844 2.921004 1.110301 2.209114 2.162271 3.010534 2.854451 2.154527 2.667367 4.267492 5.320764 6.711439 7.859713 0.000000 2.972564 4.114142 2.779853 4.083911 2.182128 1.109654 2.702005 2.185774 3.097698 2.983306 2.176296 4.325852 5.266131 6.594284 7.691403 3.061564 0.000000 3.637702 2.124719 5.177157 3.069587 2.181421 2.917002 1.116234 3.896280 2.176191 2.712479 4.091096 2.797099 4.238300 5.263268 6.669318 3.074512 2.586602 0.000000 2.112634 5.419417 2.872696 4.103133 3.013951 2.219323 4.518406 1.103697 5.271267 2.970172 2.617174 6.751882 7.727415 9.174651 10.244519 3.205594 3.068876 4.802828 0.000000 2.093988 5.639923 3.095260 4.283227 3.353579 2.245420 4.512595 1.098806 5.312406 3.177423 3.156738 6.615831 7.643642 8.978750 10.096195 4.047789 2.408774 4.373075 1.799077 0.000000 5.227672 2.647324 4.827855 4.786861 2.814892 3.504279 2.161916 4.942317 1.108967 4.234141 3.484661 2.182533 2.808556 4.251040 5.275269 2.628495 3.703670 3.086213 5.346266 5.735277 0.000000 4.899948 3.378206 4.017959 4.990397 2.820265 2.836209 2.172871 4.370957 1.109300 4.214710 2.989283 2.177388 2.807420 4.245403 5.273441 3.225554 2.519111 2.519219 5.006680 4.872720 1.789673 0.000000 4.556862 4.592841 2.137994 5.389533 2.898582 2.199029 3.434302 3.520900 2.922650 4.302167 1.107753 4.319231 4.697673 6.230233 6.991313 2.884445 2.532295 4.028028 3.695585 4.109693 2.771568 2.293011 0.000000 3.835836 4.958775 2.047241 4.970070 2.836909 2.180877 4.031339 2.787094 4.089924 3.843922 1.104108 5.619147 6.223568 7.760835 8.604410 2.504022 3.093848 4.711724 2.448891 3.582823 3.782523 3.770191 1.793866 0.000000 6.388433 2.524299 6.946313 5.244283 4.232634 5.196495 2.766133 6.519840 2.165433 5.184381 5.679285 1.105255 2.187937 2.823276 4.261616 4.404474 5.034065 3.101948 7.183957 7.176487 2.522947 3.081526 5.044654 6.127030 0.000000 6.144285 3.297967 6.421756 5.450815 4.253896 4.789623 2.796421 6.117377 2.179851 5.188864 5.401051 1.110647 2.180631 2.805334 4.246056 4.796749 4.260903 2.569577 6.951237 6.528855 3.097255 2.523440 4.806694 6.128561 1.775789 0.000000 7.657622 4.470947 6.673612 7.065213 5.288297 5.784744 4.231707 7.312436 2.806202 6.650548 5.596566 2.181136 1.110309 2.178822 2.802544 5.210592 5.651293 4.775556 7.787764 7.952069 2.584354 3.143672 4.611740 6.033851 2.540138 3.097258 0.000000 7.440968 4.944310 6.105092 7.210580 5.291612 5.405198 4.242613 6.939091 2.807446 6.641915 5.294171 2.186839 1.111202 2.179184 2.800972 5.531819 4.959223 4.441351 7.555415 7.356142 3.136141 2.584082 4.330048 6.015678 3.104769 2.543209 1.777488 0.000000 3.881344 0.999436 6.442880 2.003703 2.572158 4.062114 2.009000 4.681795 3.280808 2.499593 5.106238 3.842497 5.299135 6.226056 7.661663 2.789313 4.347039 2.407688 5.268332 5.485088 3.541864 4.139507 5.143272 5.232125 3.436265 4.066504 5.470168 5.881220 0.000000 8.876406 5.099764 8.725910 7.821491 6.679920 7.405473 5.246536 8.844130 4.238906 7.736117 7.622401 2.797730 2.176441 1.108724 2.182404 6.806361 7.084549 5.433500 9.505979 9.407079 4.438468 4.774959 6.759845 8.144532 2.590047 3.121491 2.529811 3.091836 5.987166 0.000000 8.690349 5.517707 8.301835 7.951786 6.682699 7.114222 5.254931 8.539090 4.240215 7.728271 7.405191 2.801770 2.178263 1.109257 2.182174 7.055321 6.547436 5.141855 9.317716 8.910418 4.781243 4.428405 6.573123 8.132689 3.143518 2.572282 3.092735 2.533310 6.362969 1.774098 0.000000 4.795030 6.340699 0.990401 6.401138 4.225884 2.768403 4.967181 3.374868 4.749039 5.174557 2.028004 6.000521 6.375710 7.792166 8.486976 4.593182 2.653123 5.111277 3.569127 3.309949 4.961828 3.829630 2.369458 2.877860 6.878508 6.125108 6.542669 5.725338 6.702750 8.493540 7.884244 0.000000 10.195246 6.833378 8.928991 9.529777 7.865591 8.279262 6.700056 9.824213 5.310994 9.189512 8.025640 4.281454 2.844872 2.198044 1.106486 7.827244 8.000635 7.058469 10.333082 10.372710 5.201998 5.501588 6.978214 8.512585 4.483544 4.812171 2.617659 3.164998 7.814642 2.547596 3.108481 8.655155 0.000000 10.030245 7.151509 8.508156 9.636199 7.865462 8.015000 6.704790 9.545747 5.309613 9.180808 7.814456 4.282741 2.844128 2.198740 1.106671 8.043356 7.523077 6.833551 10.155757 9.918552 5.496427 5.198582 6.792274 8.497330 4.826030 4.472457 3.165529 2.614664 8.106952 3.109065 2.549830 8.049954 1.786001 0.000000 10.867683 7.460880 9.910234 10.112038 8.670075 9.084255 7.334594 10.595350 6.089113 9.865152 9.053611 4.774784 3.539938 2.203921 1.105515 8.819312 8.629450 7.444713 11.245140 11.035447 6.264346 6.259967 8.063864 9.671708 4.950452 4.931571 3.818843 3.817032 8.382656 2.531410 2.529282 9.515505 1.786887 1.787103 0.000000 C11H20O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,13,12,9,11,8,6,7,5,10,3,2,4,1/CRV:11.3,14.1/rA:35OOOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s1s4s5;s3s6;s9;s12;s13;s14;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s2;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8447323 0.2481962 0.1986741 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= 42570 LenC2= 7547 LenP2D= 24506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.34D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.759919738805 -730.881641334376 -0.121721595571 -730.978677532105 -0.097036197729 -730.177245104368 0.801432427737 -731.056932086352 -0.879686981984 -731.124126136952 -0.067194050600 -731.133390491905 -0.009264354953 -731.134458267314 -0.001067775409 -731.134502408494 -0.000044141181 -731.134504564679 -0.000002156184 -731.134519642516 -0.000015077837 -731.134519711338 -0.000000068822 -731.134519739880 -0.000000028542 -731.134519821597 -0.000000081717 -731.134519835815 -0.000000014219 -731.134519835981 -0.000000000166 -731.134519836005 -0.000000000024 -731.134519835993 0.000000000012 -731.134519836 18 7.275999399992e+02 -3.783450529816e+03 1.286834654463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123677. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.46D+02 4.70D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 4.84D+01 2.13D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 1.43D-01 5.18D-02. 104 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 4.79D-05 5.92D-04. 51 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 3.64D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 1.65D-13 4.00D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 1.20D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.683 -3.439 134.980 3.139 -3.452 100.948 205.731 -14.828 234.515 8.592 -13.111 178.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.500S 2017-07-16T22:43:14.000+02:00 -18.82178 -18.78337 -18.77868 -18.75055 -10.04397 -9.97436 -9.97068 -9.96634 -9.94460 -9.94291 -9.90272 -9.88904 -9.88870 -9.88788 -9.88025 -1.02451 -0.95810 -0.94962 -0.92352 -0.77182 -0.72873 -0.70308 -0.68158 -0.64674 -0.63066 -0.57759 -0.56013 -0.52671 -0.52176 -0.51170 -0.48891 -0.46438 -0.45702 -0.45544 -0.42624 -0.41794 -0.40622 -0.39715 -0.39347 -0.37977 -0.37446 -0.37287 -0.36304 -0.35011 -0.34621 -0.33078 -0.32449 -0.31706 -0.30950 -0.30091 -0.29332 -0.28435 -0.28338 -0.27526 -0.27198 -0.26806 -0.24571 -0.23685 -0.21828 -0.06384 0.00483 0.03347 0.05905 0.06626 0.08029 0.08463 0.08821 0.09172 0.09750 0.10498 0.10933 0.11012 0.12656 0.13162 0.13372 0.14850 0.15225 0.15454 0.16479 0.16680 0.17779 0.17993 0.18233 0.18546 0.19490 0.20268 0.21070 0.21697 0.22101 0.22315 0.23910 0.24334 0.24658 0.25072 0.25966 0.26824 0.27714 0.28101 0.29520 0.30597 0.31189 0.31649 0.32112 0.32588 0.34052 0.34721 0.34813 0.36163 0.36539 0.38656 0.39107 0.39435 0.41205 0.41990 0.42521 0.44370 0.44747 0.46182 0.46478 0.48786 0.49661 0.50138 0.51474 0.52667 0.54782 0.57056 0.58311 0.64236 0.67880 0.68843 0.71220 0.73000 0.76655 0.78046 0.79964 0.81228 0.83230 0.84668 0.85576 0.87305 0.88250 0.89123 0.92295 0.93644 0.94015 0.96676 0.97522 0.98579 0.98779 1.00645 1.02145 1.02980 1.04713 1.06958 1.08153 1.08798 1.09095 1.11071 1.12709 1.14414 1.17688 1.18574 1.19304 1.20486 1.22927 1.25226 1.29177 1.31186 1.39285 1.45659 1.54127 1.61880 1.66312 1.71248 1.73917 22.37762 22.47024 22.49905 22.54761 22.55790 22.59648 22.62452 22.64712 22.66241 22.67318 22.69398 41.46195 41.47780 41.53347 41.54039 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.190583 -0.464238 -0.428904 -0.240027 -0.334298 -0.161090 -0.075247 -0.331047 -0.408182 0.214816 -0.398807 -0.374498 -0.355481 -0.357737 -0.696664 0.280961 0.243724 0.195734 0.244175 0.242064 0.210896 0.190173 0.233765 0.223969 0.244750 0.179672 0.192623 0.178248 0.369211 0.201966 0.194682 0.340005 0.210760 0.207264 0.217347 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 O O O O C C C C C C C C C C C -0.190583 -0.095027 -0.088899 -0.240027 -0.053336 0.082633 0.120487 0.155191 -0.007112 0.214816 0.058927 0.049924 0.015389 0.038911 -0.061294 0.00000 6.29801780e-01 1.69474691e+00 -4.77396612e-01 1.54683015e+02 -3.43921340e+00 1.34980373e+02 3.13868840e+00 -3.45205232e+00 1.00948236e+02 -5.2053 -0.0004 0.0002 0.0005 7.2760 9.6574 30.2302 44.8311 54.8410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0008 44.7941 54.7146 65.8626 82.6231 95.0475 121.9565 130.0509 152.6258 156.5169 186.2818 199.3210 229.1289 248.4817 289.2052 311.4584 321.7578 371.6208 393.4829 436.4351 447.7873 498.1351 540.0593 594.4000 632.1383 649.8450 671.1201 723.5673 752.9560 821.8908 839.4273 877.0198 889.6844 907.7982 914.7422 953.3348 957.6284 981.3921 997.7810 1036.3760 1044.5725 1059.2976 1067.6050 1078.9152 1081.4939 1098.6491 1107.9298 1120.6786 1137.3411 1152.0377 1178.1469 1197.8175 1212.7871 1241.3239 1246.0615 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