Gaussian 09 GINC-KIMIK2154 CBGUSER 000113645 EM64L-G09RevD.01 8-Aug-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 206.19949999999994 0 1 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19063.inp" -scrdir="/scratch/" chk=000113645.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113645 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 2 3 15 5 9 10 11 6 16 17 7 18 19 8 20 21 12 22 23 26 27 28 29 30 31 32 33 34 13 24 25 14 35 36 15 37 38 39 40 1.49 1.5092 1.4603 1.5523 1.5416 1.5375 1.5376 1.5348 1.0983 1.0986 1.5325 1.0951 1.0944 1.5315 1.0971 1.0971 1.5303 1.0971 1.0972 1.0967 1.0946 1.0958 1.0947 1.0962 1.0956 1.0957 1.0958 1.0956 1.5306 1.0966 1.0966 1.5297 1.0969 1.0967 1.526 1.0977 1.0977 1.0976 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 5 5 5 9 9 10 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 8 8 20 7 7 7 12 12 22 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 8 8 8 13 13 24 12 12 12 14 14 35 13 13 13 15 15 37 3 3 3 14 14 39 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 15 9 10 11 10 11 11 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 24 25 24 25 25 14 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 112.9185 120.8469 108.1142 111.2458 111.2395 108.4728 108.4538 109.2277 115.767 108.6934 108.7375 108.6192 108.6299 105.9549 110.9267 110.3649 110.7767 108.9574 108.1192 107.5971 113.4557 109.3384 109.1437 108.8614 109.0501 106.7753 113.455 109.0569 108.9045 109.2825 109.1809 106.7424 110.6956 112.4383 111.3347 106.4929 107.362 108.2643 112.1272 111.0016 110.8947 107.0453 107.9376 107.6291 111.5014 111.0805 110.8452 107.7675 107.7763 107.704 111.1973 109.3992 109.5799 109.7792 109.5984 107.1998 111.3563 109.4428 109.6403 109.5036 109.6359 107.1673 111.2444 109.5461 109.5911 109.9375 109.7345 106.6789 109.7043 110.2394 110.1604 109.3424 109.4684 107.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 1 1 1 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 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 15 14 39 40 6 16 17 6 16 17 6 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 3 39 40 3 39 40 3 39 40 -179.8029 178.9207 58.4556 -60.5081 -58.5872 178.8926 63.982 60.4169 -62.1033 -177.0139 -177.5642 59.9156 -54.995 -172.4798 68.5507 -53.1384 66.7724 -52.197 -173.8861 -51.7507 -170.7202 67.5908 -63.5015 176.8257 57.2354 55.2878 -64.385 176.0246 173.32 53.6472 -65.9432 178.8792 58.6568 -61.0468 60.1057 -60.1167 -179.8204 -57.9385 -178.1609 62.1355 177.3379 -61.8022 57.2587 -60.1026 60.7573 179.8182 54.7118 175.5718 -65.3674 -178.8886 -57.1702 59.2921 59.4235 -178.8581 -62.3958 -57.2392 64.4793 -179.0584 -178.9298 59.016 -57.1165 59.0859 -62.9683 -179.1009 -57.0584 -179.1126 64.7549 178.7376 -59.8385 57.4194 -59.3338 62.0902 179.3481 57.0786 178.5026 -64.2395 178.6313 57.4205 -59.8585 57.4296 -63.7812 178.9398 -60.0614 178.7278 61.4488 -178.355 59.8924 -56.8275 -57.1797 -178.9323 64.3478 60.1322 -61.6203 -178.3403 -179.9152 -58.9073 59.095 -58.3906 62.6173 -179.3804 58.641 179.6489 -62.3489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50475 LenC2= 8146 LenP2D= 25602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.22D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00259 0.00270 0.00284 0.00311 0.00335 0.00351 0.00362 0.00365 0.00415 0.00432 0.00694 0.03300 0.03441 0.03475 0.03499 0.03550 0.03571 0.03661 0.04422 0.04648 0.04709 0.04777 0.04802 0.04813 0.04817 0.04854 0.04880 0.05015 0.05169 0.05347 0.05383 0.05391 0.05457 0.05462 0.05484 0.05535 0.05829 0.08256 0.08285 0.08317 0.08412 0.08435 0.08462 0.09013 0.10699 0.12157 0.12163 0.12263 0.12268 0.12283 0.12312 0.12712 0.13490 0.14080 0.14599 0.14764 0.15931 0.15996 0.16001 0.16002 0.16005 0.16028 0.16059 0.16121 0.16534 0.20747 0.21711 0.21905 0.21918 0.21933 0.21946 0.22169 0.22879 0.26077 0.28064 0.28581 0.28714 0.29040 0.29205 0.29283 0.29322 0.29381 0.29513 0.30378 0.30918 0.31946 0.33232 0.33865 0.33908 0.33958 0.33983 0.34000 0.34003 0.34007 0.34019 0.34029 0.34051 0.34055 0.34098 0.34106 0.34128 0.34133 0.34159 0.34171 0.34192 0.34227 0.34298 0.34406 0.34496 0.34736 0.35413 0.37359 0.44517 RFO step: Lambda=-1.12580782D-08. 1 2 0.00051166 0.00000015 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D100 D101 D102 D103 3.08258 3.21757 2.81717 2.95236 2.93343 2.93288 2.93518 2.92153 2.09986 2.09976 2.92225 2.09501 2.09500 2.92011 2.09813 2.09827 2.92073 2.09787 2.09789 2.09121 2.08895 2.09196 2.08881 2.09121 2.09189 2.09113 2.09166 2.09159 2.92087 2.09696 2.09734 2.92064 2.09703 2.09772 2.93120 2.09296 2.09076 2.10385 2.09489 1.89718 1.98944 1.93395 1.93463 1.88392 1.91265 1.89893 1.89889 2.04008 1.88736 1.88702 1.89388 1.89400 1.85290 1.95965 1.92006 1.92039 1.90123 1.89979 1.85985 1.97869 1.90600 1.90702 1.90697 1.90770 1.85326 1.97333 1.90721 1.90765 1.90766 1.90922 1.85503 1.92956 1.95188 1.93647 1.87681 1.88189 1.88456 1.95051 1.92963 1.93701 1.87720 1.88496 1.88191 1.93680 1.93895 1.93747 1.88268 1.88289 1.88273 1.97542 1.90645 1.90707 1.90678 1.90906 1.85521 1.96092 1.90673 1.90702 1.90944 1.91810 1.85878 1.95606 1.92312 1.91935 1.90360 1.89311 1.86614 1.90011 2.00840 1.84716 1.91954 1.89703 1.88776 -3.10169 2.04763 -0.11584 -2.19915 -1.06863 3.07250 1.07332 1.05893 -1.08312 -3.08231 3.13692 0.99487 -1.00432 -3.05939 1.13302 -0.97232 1.08341 -1.00736 -3.11271 -0.99083 -3.08161 1.09624 -1.12947 3.06331 0.97582 1.01050 -1.07990 3.11580 3.08477 0.99436 -1.09312 3.14054 1.04607 -1.04890 1.04077 -1.05370 3.13452 -1.04207 -3.13654 1.05167 3.12869 -1.03406 1.00987 -1.01581 1.10463 -3.13463 0.99036 3.11079 -1.12847 3.13963 -1.01290 1.00727 1.00846 3.13911 -1.12390 -1.01297 1.11769 3.13786 3.13223 1.00345 -1.01986 1.00211 -1.12667 3.13320 -1.01898 3.13542 1.11211 -3.13798 -1.00947 1.01332 -1.00945 1.11906 -3.14134 1.01499 -3.13968 -1.11690 3.13249 1.01010 -1.01710 1.00416 -1.11823 3.13776 -1.01992 3.14088 1.11368 3.13552 1.01235 -1.04046 -1.02683 3.13319 1.08038 1.00821 -1.11496 3.11541 3.00818 -1.05972 1.00391 -1.14068 1.07460 3.13823 0.88585 3.10113 -1.11842 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 0.00004 0.00004 0.00001 0.00004 0.00003 0.00016 0.00014 0.00015 0.00014 0.00013 0.00013 0.00013 0.00011 0.00012 -0.00015 -0.00016 -0.00005 -0.00015 -0.00016 -0.00005 -0.00015 -0.00016 -0.00005 -0.00002 -0.00009 -0.00010 -0.00005 -0.00012 -0.00013 -0.00006 -0.00013 -0.00014 -0.00002 0.00007 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00015 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00004 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00005 -0.00006 -0.00004 0.00006 0.00015 -0.00006 0.00015 -0.00004 0.00002 -0.00009 -0.00004 -0.00001 0.00000 -0.00079 -0.00076 -0.00075 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00004 0.00004 0.00006 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00018 -0.00018 -0.00018 -0.00020 -0.00019 -0.00019 -0.00023 -0.00023 -0.00022 -0.00017 -0.00017 -0.00016 -0.00014 -0.00015 -0.00014 -0.00010 -0.00010 -0.00010 0.00020 0.00014 0.00018 0.00019 0.00013 0.00017 0.00018 0.00012 0.00017 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00017 0.00014 0.00015 0.00015 0.00012 0.00013 0.00015 0.00012 0.00013 -0.00009 -0.00007 -0.00006 -0.00006 -0.00005 -0.00003 -0.00008 -0.00007 -0.00005 0.00021 0.00019 0.00019 0.00020 0.00018 0.00018 0.00017 0.00015 0.00015 -0.00018 -0.00019 -0.00005 -0.00017 -0.00017 -0.00004 -0.00018 -0.00018 -0.00005 -0.00009 -0.00009 -0.00017 -0.00015 -0.00015 -0.00023 -0.00011 -0.00012 -0.00019 3.08256 3.21764 2.81716 2.95239 2.93343 2.93289 2.93516 2.92153 2.09986 2.09976 2.92225 2.09500 2.09500 2.92011 2.09812 2.09826 2.92073 2.09788 2.09790 2.09122 2.08895 2.09196 2.08880 2.09120 2.09189 2.09113 2.09166 2.09159 2.92086 2.09696 2.09733 2.92069 2.09703 2.09773 2.93105 2.09297 2.09077 2.10386 2.09490 1.89718 1.98939 1.93394 1.93467 1.88392 1.91261 1.89891 1.89892 2.04009 1.88735 1.88702 1.89388 1.89401 1.85289 1.95967 1.92003 1.92041 1.90120 1.89978 1.85990 1.97865 1.90604 1.90702 1.90698 1.90772 1.85325 1.97339 1.90719 1.90764 1.90767 1.90918 1.85503 1.92956 1.95187 1.93649 1.87680 1.88187 1.88458 1.95047 1.92962 1.93703 1.87722 1.88498 1.88190 1.93678 1.93895 1.93748 1.88269 1.88289 1.88272 1.97536 1.90647 1.90706 1.90681 1.90907 1.85522 1.96099 1.90671 1.90701 1.90944 1.91806 1.85880 1.95601 1.92307 1.91932 1.90366 1.89326 1.86608 1.90025 2.00837 1.84718 1.91945 1.89700 1.88775 -3.10169 2.04684 -0.11660 -2.19990 -1.06862 3.07251 1.07334 1.05891 -1.08315 -3.08231 3.13696 0.99490 -1.00426 -3.05936 1.13307 -0.97230 1.08343 -1.00732 -3.11270 -0.99082 -3.08157 1.09624 -1.12965 3.06313 0.97565 1.01031 -1.08010 3.11561 3.08454 0.99414 -1.09335 3.14037 1.04590 -1.04906 1.04063 -1.05384 3.13438 -1.04218 -3.13665 1.05157 3.12889 -1.03392 1.01005 -1.01562 1.10476 -3.13446 0.99054 3.11092 -1.12830 3.13957 -1.01295 1.00723 1.00845 3.13912 -1.12388 -1.01300 1.11767 3.13785 3.13240 1.00359 -1.01971 1.00226 -1.12656 3.13333 -1.01883 3.13554 1.11224 -3.13807 -1.00954 1.01326 -1.00951 1.11901 -3.14138 1.01491 -3.13975 -1.11695 3.13269 1.01029 -1.01691 1.00436 -1.11805 3.13794 -1.01975 3.14102 1.11383 3.13534 1.01217 -1.04051 -1.02700 3.13302 1.08034 1.00803 -1.11514 3.11536 3.00810 -1.05981 1.00374 -1.14083 1.07445 3.13800 0.88574 3.10102 -1.11862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.002957 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 2 3 15 5 9 10 11 6 16 17 7 18 19 8 20 21 12 22 23 26 27 28 29 30 31 32 33 34 13 24 25 14 35 36 15 37 38 39 40 1.6312 1.7027 1.4908 1.5623 1.5523 1.552 1.5532 1.546 1.1112 1.1111 1.5464 1.1086 1.1086 1.5453 1.1103 1.1104 1.5456 1.1101 1.1102 1.1066 1.1054 1.107 1.1053 1.1066 1.107 1.1066 1.1069 1.1068 1.5457 1.1097 1.1099 1.5455 1.1097 1.1101 1.5511 1.1075 1.1064 1.1133 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 5 5 5 9 9 10 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 8 8 20 7 7 7 12 12 22 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 8 8 8 13 13 24 12 12 12 14 14 35 13 13 13 15 15 37 3 3 3 14 14 39 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 15 9 10 11 10 11 11 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 24 25 24 25 25 14 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 108.7007 113.9868 110.807 110.8462 107.9406 109.5866 108.8007 108.7986 116.8878 108.138 108.1185 108.5111 108.5183 106.1636 112.2797 110.0113 110.0305 108.9326 108.8499 106.5618 113.3706 109.2059 109.2644 109.2611 109.3034 106.184 113.0636 109.2749 109.3004 109.3011 109.39 106.2852 110.5559 111.8342 110.9517 107.5335 107.8242 107.9776 111.7559 110.5596 110.9827 107.5558 108.0005 107.8252 110.9704 111.0936 111.0089 107.8697 107.8814 107.8722 113.1831 109.2313 109.267 109.2504 109.3809 106.2958 112.3527 109.2474 109.2645 109.403 109.8991 106.5005 112.074 110.1867 109.9707 109.0682 108.4672 106.9221 108.8682 115.073 105.8342 109.9813 108.6921 108.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 1 1 1 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 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 14 39 40 6 16 17 6 16 17 6 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 3 39 40 3 39 40 3 39 -177.7138 117.3206 -6.6371 -126.002 -61.2279 176.0415 61.4964 60.6723 -62.0584 -176.6034 179.7323 57.0016 -57.5434 -175.2903 64.9171 -55.7101 62.0749 -57.7177 -178.3449 -56.7705 -176.563 62.8097 -64.714 175.5145 55.9105 57.8975 -61.874 178.522 176.7442 56.9727 -62.6313 179.9398 59.9356 -60.0975 59.632 -60.3723 179.5946 -59.7065 -179.7107 60.2562 179.2609 -59.2472 57.861 -58.2014 63.2905 -179.6013 56.7434 178.2353 -64.6565 179.8873 -58.035 57.7125 57.7803 179.858 -64.3945 -58.0391 64.0387 179.7861 179.4636 57.4934 -58.4338 57.4166 -64.5536 179.5192 -58.3834 179.6464 63.7192 -179.793 -57.8381 58.0588 -57.8375 64.1174 -179.9857 58.1546 -179.8905 -63.9936 179.4783 57.8744 -58.2753 57.5341 -64.0699 179.7805 -58.4371 179.9589 63.8093 179.652 58.0035 -59.614 -58.8329 179.5187 61.9011 57.7659 -63.8825 178.4999 172.3563 -60.7176 57.5197 -65.3561 61.57 179.8074 50.7557 177.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490045 0.000000 1.509217 2.499887 0.000000 12.791175 13.920845 11.432000 0.000000 11.454877 12.526291 10.055397 1.552319 0.000000 10.182696 11.333933 8.838957 2.614694 1.534780 0.000000 8.931833 10.002063 7.528785 3.949913 2.526701 1.532483 0.000000 7.621177 8.787976 6.289359 5.173141 3.910721 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3.510283 2.799606 6.950868 8.117982 9.398058 10.609045 3.785772 2.559877 4.115763 3.015236 4.468624 5.273586 5.425662 6.113112 6.841271 7.400606 1.788875 1.789649 0.000000 12.317230 13.734204 11.339804 2.214106 2.871225 2.881486 4.324578 5.056845 2.785281 1.105349 3.506094 6.530807 7.497921 8.936770 9.999290 3.243804 3.881755 2.285627 3.109318 5.040146 4.580682 5.180364 4.745568 7.018610 6.706474 3.149838 2.576649 3.804188 0.000000 13.974980 15.351068 12.977010 2.199921 3.529125 4.193653 5.649577 6.625575 2.800062 1.106620 2.744827 8.055273 9.141735 10.539016 11.675413 3.786008 4.353404 3.868906 4.410974 6.178843 5.805785 6.756080 6.426515 8.427988 8.168825 2.610122 3.145979 3.823259 1.784467 0.000000 12.773861 14.114849 11.881355 2.205578 2.789318 3.447841 4.638763 5.690424 3.510586 1.106982 2.798254 6.977972 8.139890 9.438892 10.640537 2.568677 3.790293 3.008111 4.092843 5.290150 4.504751 6.095289 5.435464 7.421681 6.892840 3.823959 3.805447 4.375260 1.789820 1.788856 0.000000 14.811381 16.031971 13.680004 2.206195 3.500848 4.825080 6.066410 7.390257 2.773448 2.773843 1.106579 8.644343 9.961119 11.212179 12.523264 3.728549 3.731146 5.053988 5.047472 6.179474 6.183956 7.531957 7.542564 8.717243 8.729294 2.528780 3.783598 3.160612 3.784317 2.530972 3.159353 0.000000 13.869573 14.981676 12.659696 2.207969 2.767022 4.237307 5.174582 6.616508 2.781548 3.502914 1.106858 7.691680 9.101071 10.225257 11.613725 3.051498 2.483560 4.823504 4.483424 5.009347 5.313533 6.774840 7.007380 7.575335 7.786821 3.090690 3.819327 2.599013 4.380034 3.772277 3.817064 1.789228 0.000000 13.740333 14.906149 12.702199 2.206867 2.767084 4.234199 5.179168 6.617456 3.502514 2.779070 1.106823 7.700408 9.107556 10.239302 11.624007 2.479117 3.059601 4.474685 4.818472 5.325661 5.014892 7.002160 6.773425 7.794512 7.592712 3.770427 4.380133 3.818100 3.815946 3.090704 2.595065 1.789332 1.789454 0.000000 5.463262 6.792094 4.118378 7.893850 6.676316 5.278579 4.247829 2.807690 7.954996 8.239248 9.167866 2.179756 1.109702 2.181666 2.799999 7.010002 6.771371 5.454212 5.153034 4.437221 4.785177 2.578290 3.134726 2.534059 3.095951 8.976239 7.268016 7.937698 7.580189 9.235001 8.426152 10.064618 9.214638 9.388712 0.000000 5.085974 6.580480 4.201731 7.909119 6.684785 5.288494 4.252484 2.811249 8.253264 7.981248 9.178959 2.180248 1.110066 2.188339 2.799394 6.785698 7.005379 5.168677 5.462805 4.782328 4.445649 3.135147 2.586241 3.095060 2.534787 9.253619 7.600270 8.429229 7.296356 9.003378 7.967891 10.079261 9.393230 9.225416 1.778604 0.000000 3.604790 4.760348 2.755098 9.250375 7.802708 6.691136 5.275094 4.254800 9.756086 9.550967 10.268240 2.806663 2.190144 1.107544 2.180621 7.704784 7.880408 6.821182 7.033524 5.439056 5.161182 4.788146 4.458774 3.117850 2.579899 10.830582 9.302544 9.744347 9.080510 10.640088 9.390548 11.289064 10.306125 10.169726 3.102497 2.555462 0.000000 4.119133 5.053507 2.626820 9.241385 7.802372 6.686230 5.278837 4.253826 9.506297 9.768555 10.265851 2.815550 2.186506 1.106384 2.171929 7.912439 7.682958 7.039764 6.795576 5.150076 5.467418 4.440111 4.794576 2.580209 3.147955 10.594776 9.031094 9.325692 9.307927 10.836784 9.785155 11.281966 10.153285 10.327445 2.530838 3.104275 1.778785 0.000000 2.714438 4.300666 2.206483 10.483998 9.210724 7.847477 6.699566 5.299292 10.785029 10.579717 11.720433 4.259762 2.827043 2.196734 1.113312 9.273095 9.433106 7.769102 7.969403 7.043543 6.817755 5.487229 5.186731 4.791274 4.440555 11.794211 10.108579 10.885773 9.882943 11.599955 10.535817 12.646980 11.871243 11.739791 3.167925 2.600720 2.531250 3.098028 0.000000 3.418369 4.676247 2.086435 10.423652 9.160247 7.791386 6.654287 5.248158 10.503258 10.725713 11.667730 4.222682 2.779382 2.176477 1.108568 9.400465 9.218482 7.911400 7.704217 6.774570 7.010521 5.129482 5.430636 4.417528 4.760569 11.521226 9.801706 10.456059 10.040749 11.728906 10.841791 12.588815 11.688074 11.829335 2.551196 3.103666 3.088963 2.516746 1.799367 0.000000 2.4763582 0.0803744 0.0800752 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= 188 189 190 190 190 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 10440 NPrTT= 50475 LenC2= 8100 LenP2D= 25399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 189 189 190 191 191 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -998.619232007025 -998.824538032155 -0.205306025129 -998.236975813002 0.587562219152 -998.475957759880 -0.238981946878 -999.225213442383 -0.749255682503 -999.257795555996 -0.032582113613 -999.266093201117 -0.008297645121 -999.266470369355 -0.000377168238 -999.266595303726 -0.000124934371 -999.266598139401 -0.000002835675 -999.266932217966 -0.000334078566 -999.266930118090 0.000002099876 -999.266932576044 -0.000002457954 -999.266932651450 -0.000000075405 -999.266932657133 -0.000000005684 -999.266932657434 -0.000000000301 -999.266932657491 -0.000000000057 -999.266932657507 -0.000000000015 -999.266932658 18 9.964177387555e+02 -4.404406564715e+03 1.378131529895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954442. IVT= 152166 IEndB= 152166 NGot= 2818572288 MDV= 2582182407 LenX= 2582182407 LenY= 2582138702 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43717779e+00 1.22284847e+00 2.76102429e-03 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025381047 0.146503963 0.002380868 0.099232222 -0.087908139 -0.000657680 -0.105792579 -0.065035794 -0.001614398 0.003184278 0.008449060 0.007262330 -0.005683416 0.002260084 -0.003309402 0.001885730 -0.007730170 0.000316293 0.002080558 0.003193283 -0.000867677 -0.003453193 -0.004221917 -0.001104699 -0.005560867 0.002436582 0.002294133 -0.000139452 -0.000928498 -0.002610759 0.004300991 -0.003406628 -0.001596712 -0.002608612 0.008432301 -0.000017450 0.002458877 -0.008110931 0.000652499 -0.000784627 0.002588430 0.000204666 -0.006572497 -0.006860496 -0.000863846 0.000509485 -0.004598262 -0.007033102 -0.000243741 -0.004395791 0.006354241 -0.000562552 0.005694778 -0.005774796 -0.001500787 0.005509188 0.005945016 -0.000532518 -0.005838895 0.005896157 0.000251074 -0.005692270 -0.006136148 0.000064281 0.005341744 0.006318131 0.000125102 0.005858250 -0.005901512 0.000827843 -0.005456855 0.005715052 0.000318450 -0.005228389 -0.005906179 -0.006759237 0.002110597 0.000825204 0.005124675 0.004098936 -0.000492468 0.002054344 -0.004036451 0.005655633 0.005004998 0.004474009 -0.000001768 -0.006436652 0.002131864 0.000694480 0.000505169 -0.003423826 -0.006934570 -0.005355744 0.003840765 0.000292254 0.000624630 -0.004545276 0.005637939 -0.000375056 -0.004741078 -0.006079481 -0.001167589 0.005591747 0.006221216 -0.001180489 0.005609754 -0.006108236 0.002515060 -0.002898202 -0.004487155 0.002080033 -0.003058966 0.004422821 -0.001756954 0.007334106 -0.005895309 -0.002062286 0.006657393 0.006304412 0.146503963 0.021841650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.311847786120 -999.311851863618 -0.000004077498 -999.311825530487 0.000026333131 -999.311851831522 -0.000026301034 -999.311853487514 -0.000001655992 -999.311853546141 -0.000000058627 -999.311853547076 -0.000000000935 -999.311853547090 -0.000000000013 -999.311853547 8 9.950121437838e+02 -4.366247724313e+03 1.360027634485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954442. IVT= 152166 IEndB= 152166 NGot= 2818572288 MDV= 2582182407 LenX= 2582182407 LenY= 2582138702 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74123 1.22708 0.98026 1.00597 1.16497 0.77687 1.79379 1.79763 1.79844 0.21009 0.21013 0.21005 0.65441 0.69562 0.70987 0.30234 0.51250 0.46860 1.13291 0.85888 0.98779 1.02015 0.97731 1.01891 1.23976 0.37689 0.40531 0.51140 1.16032 0.82980 0.91756 0.94864 0.86098 0.90755 0.96385 0.14667 0.32723 0.27432 1.17442 0.81406 0.72610 0.47941 0.85207 0.84865 0.84840 0.00701 -0.03648 -0.04392 1.17434 0.81414 0.72303 0.64375 0.85680 0.87379 0.91292 0.03650 0.14413 0.22580 1.17429 0.81419 0.72189 0.62899 0.85832 0.88118 0.91756 0.05403 0.14754 0.21327 1.17431 0.81420 0.72279 0.62427 0.85848 0.87722 0.91520 0.04372 0.14071 0.20801 1.17431 0.81421 0.72335 0.62102 0.85774 0.87843 0.91534 0.05077 0.14401 0.20880 1.17428 0.81427 0.72459 0.70630 0.91481 0.90366 0.87975 0.23262 0.21478 0.16770 1.17428 0.81427 0.72463 0.70632 0.91507 0.90012 0.88322 0.23264 0.20765 0.17490 1.17429 0.81423 0.72529 0.70379 0.89084 0.88865 0.91518 0.19408 0.18079 0.23712 1.17431 0.81422 0.72385 0.62088 0.85572 0.87798 0.91842 0.04602 0.13736 0.21275 1.17430 0.81423 0.72367 0.62211 0.85281 0.88128 0.91885 0.05052 0.14122 0.19069 1.17432 0.81421 0.72793 0.61294 0.83438 0.87989 0.93580 0.03894 0.12461 0.20888 1.17435 0.81419 0.73597 0.65510 0.79955 0.87571 0.95205 0.04566 0.13714 0.29203 0.51383 0.29486 0.51380 0.29492 0.51539 0.27989 0.51536 0.27997 0.51370 0.29271 0.51374 0.29306 0.51374 0.29118 0.51380 0.29165 0.51344 0.28667 0.51358 0.28810 0.51090 0.28108 0.51265 0.27265 0.51111 0.28018 0.51273 0.27187 0.51090 0.28117 0.51116 0.28050 0.51113 0.27959 0.51124 0.27939 0.51128 0.27962 0.51314 0.29026 0.51349 0.29228 0.51300 0.27466 0.51057 0.25923 0.51129 0.27520 0.50700 0.24326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.740165 -0.529325 -0.336928 0.330286 -0.405200 -0.411244 -0.378919 -0.387971 -0.732766 -0.733103 -0.724252 -0.381489 -0.369687 -0.351908 -0.481761 0.191316 0.191280 0.204720 0.204675 0.193589 0.193206 0.195076 0.194543 0.199891 0.198317 0.208023 0.214700 0.208711 0.215404 0.207927 0.208343 0.209274 0.209372 0.209101 0.196603 0.194227 0.212345 0.230204 0.213518 0.249739 0.00000 -1.79666202e+00 1.06615383e+00 -4.46056483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5667 2.7099 -1.1338 5.4299 -157.5454 -104.7241 -101.7284 20.7614 -6.8979 0.3001 -36.2128 16.6085 19.6043 20.7614 -6.8979 0.3001 -605.8663 12.2803 28.6138 -30.6210 166.8834 -24.9185 -17.1864 1.0283 11.0913 -0.4338 -21162.1949 -470.4649 -423.1898 1346.5718 122.1760 135.6990 -15.9857 249.9551 -13.5221 -2913.1505 -2770.9334 -141.2418 -30.5300 90.5940 63.0455 0 -999.3118535 9.169E-9 9.265E-6 -26.9233212,12.3480349,14.5752863,15.4356258,-5.128407,0.223086 C01 [X(C12H25N1O1S1)] -1.796662 1.0661538 -0.4460565 @ 0.000017423 -0.000010405 -0.000023171 -0.000006449 0.000004039 -0.000000467 -0.000024457 0.000020495 0.000014787 -0.000011620 -0.000009997 -0.000011402 0.000007309 -0.000000072 0.000008623 -0.000000251 0.000011252 0.000001705 -0.000003051 0.000001079 -0.000000658 -0.000000504 -0.000000728 -0.000001842 0.000005906 0.000002074 0.000001540 0.000000292 0.000007641 -0.000003278 0.000003028 0.000005281 0.000008963 0.000005741 -0.000000090 -0.000000574 -0.000015374 0.000004256 -0.000001871 0.000054305 0.000037755 0.000004006 0.000002526 -0.000037094 0.000002907 -0.000000758 -0.000003253 0.000004150 -0.000001063 0.000002599 0.000001841 -0.000000130 -0.000008886 -0.000002726 0.000002696 -0.000001843 0.000000065 0.000001948 0.000000992 0.000002009 -0.000000596 -0.000002507 0.000005460 -0.000000590 0.000002251 -0.000000273 0.000001285 -0.000002763 -0.000003607 -0.000000259 0.000002885 0.000001277 -0.000002065 -0.000000618 0.000003302 -0.000000203 0.000003864 0.000000149 -0.000001467 0.000004714 -0.000004265 -0.000002278 0.000006245 0.000000516 -0.000001073 -0.000006499 0.000000384 0.000000197 -0.000005935 -0.000001570 -0.000002084 -0.000003767 0.000001578 0.000001719 0.000000994 0.000004424 0.000000810 0.000000655 0.000005403 -0.000000640 -0.000002926 0.000006598 -0.000000954 -0.000000348 -0.000000884 0.000001593 -0.000002214 -0.000006219 -0.000007333 -0.000008726 -0.000000879 -0.000008424 -0.000007133 -0.000002866 -0.000004320 -0.000003640 -0.000010399 -0.000010831 0.000000374 -0.000002735 206.19949999999994 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000113645 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H25NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19237.inp" -scrdir="/scratch/" chk=000113645-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 000113645 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000059 0.088868 0.026746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.096301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.8960866813 208 472 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631232 0.000000 1.702666 2.709432 0.000000 12.716347 13.983209 11.579797 0.000000 11.322828 12.537435 10.182607 1.562321 0.000000 10.098818 11.392052 8.955292 2.648707 1.546006 0.000000 8.769900 9.991178 7.616049 4.004463 2.567926 1.546391 0.000000 7.549545 8.867450 6.392511 5.230841 3.956629 2.583586 1.545256 0.000000 13.108340 14.385277 11.853624 1.552303 2.563875 3.161203 4.565037 5.573595 0.000000 12.914101 14.273514 11.918044 1.552014 2.564242 3.156467 4.572635 5.575908 2.536467 0.000000 13.815797 15.004647 12.684188 1.553232 2.519591 3.958191 5.078920 6.469010 2.525124 2.524855 0.000000 6.220168 7.445544 5.039356 6.557481 5.146175 3.964205 2.578355 1.545585 6.964589 6.978439 7.653090 0.000000 5.040655 6.392474 3.857403 7.810585 6.497180 5.164013 3.961658 2.580467 8.087099 8.097966 9.016694 1.545659 0.000000 3.725213 4.942128 2.474676 9.115924 7.713957 6.498857 5.146306 3.954916 9.449468 9.471164 10.218160 2.568026 1.545538 0.000000 2.680536 4.057931 1.490781 10.378426 9.047339 7.732332 6.492089 5.148824 10.620835 10.637190 11.565865 3.949361 2.568367 1.551121 0.000000 11.266041 12.452746 10.238769 2.180938 1.111196 2.171573 2.782892 4.225825 3.511106 2.799598 2.700986 5.246538 6.656935 7.774747 9.156989 0.000000 11.419072 12.540116 10.183164 2.180645 1.111147 2.171631 2.771339 4.219286 2.793982 3.511331 2.705254 5.230588 6.643653 7.753153 9.139879 1.776750 0.000000 10.124022 11.501764 9.110069 2.910229 2.189121 1.108633 2.175516 2.805577 3.546888 2.827498 4.304673 4.249232 5.279702 6.681004 7.812102 2.529589 3.095146 0.000000 10.306924 11.610508 9.060627 2.900218 2.189363 1.108627 2.174436 2.806301 2.822504 3.520791 4.302092 4.243579 5.274242 6.669310 7.803507 3.095447 2.539231 1.777304 0.000000 8.937312 10.038364 7.661067 4.266637 2.792238 2.180290 1.110281 2.180011 4.677074 5.148466 5.154189 2.801914 4.244647 5.253310 6.663889 3.109071 2.533126 3.091434 2.527656 0.000000 8.726230 9.912220 7.719676 4.273314 2.790625 2.181103 1.110355 2.180615 5.147142 4.703043 5.154927 2.810201 4.252567 5.268262 6.674891 2.543815 3.087136 2.532238 3.091265 1.775623 0.000000 7.836577 9.158337 6.551978 5.357289 4.247552 2.809036 2.180091 1.110147 5.382974 5.781700 6.680991 2.180717 2.808402 4.243303 5.266838 4.765577 4.420917 3.124390 2.574849 2.538111 3.096018 0.000000 7.585305 9.009493 6.610915 5.370189 4.251584 2.816799 2.180429 1.110158 5.805002 5.398173 6.687403 2.181878 2.812292 4.251885 5.272390 4.420777 4.763241 2.582487 3.138765 3.095803 2.533492 1.776534 0.000000 6.464968 7.520144 5.118132 6.714077 5.256197 4.246207 2.804593 2.179456 7.030535 7.362193 7.697002 1.109666 2.179768 2.789173 4.235685 5.422651 5.102928 4.778252 4.428015 2.569940 3.133203 2.535063 3.096059 0.000000 6.154525 7.334787 5.189810 6.727062 5.262142 4.253596 2.806966 2.180066 7.361033 7.067634 7.705462 1.109864 2.181606 2.798460 4.239020 5.125179 5.404789 4.445038 4.779827 3.123824 2.581419 3.095740 2.536192 1.776038 0.000000 14.160818 15.458834 12.917113 2.200131 3.528730 4.198212 5.643768 6.624633 1.106622 2.801757 2.743431 8.043700 9.132958 10.519850 11.661240 4.353124 3.780616 4.438302 3.861349 5.780483 6.181466 6.409504 6.782923 8.131883 8.431750 0.000000 12.526880 13.855225 11.274020 2.215402 2.873598 2.889837 4.319727 5.057327 1.105423 2.785163 3.506898 6.518983 7.488958 8.916504 9.984500 3.886191 3.239167 3.145961 2.276566 4.552998 5.045628 4.726699 5.213285 6.667591 7.022995 1.784274 0.000000 13.107482 14.306006 11.766390 2.205467 2.786763 3.452535 4.622841 5.683346 1.107019 3.510283 2.799605 6.950868 8.117982 9.398057 10.609045 3.785772 2.559877 4.115763 3.015236 4.468624 5.273586 5.425662 6.113112 6.841271 7.400607 1.788875 1.789649 0.000000 12.317230 13.734203 11.339804 2.214106 2.871225 2.881485 4.324578 5.056845 2.785280 1.105349 3.506094 6.530807 7.497921 8.936770 9.999290 3.243804 3.881755 2.285627 3.109318 5.040146 4.580682 5.180364 4.745568 7.018610 6.706474 3.149838 2.576649 3.804188 0.000000 13.974980 15.351068 12.977010 2.199921 3.529125 4.193653 5.649577 6.625575 2.800062 1.106620 2.744828 8.055273 9.141735 10.539016 11.675412 3.786008 4.353404 3.868906 4.410974 6.178843 5.805785 6.756081 6.426515 8.427988 8.168825 2.610122 3.145979 3.823259 1.784467 0.000000 12.773861 14.114849 11.881356 2.205578 2.789317 3.447841 4.638762 5.690424 3.510585 1.106982 2.798254 6.977972 8.139890 9.438892 10.640537 2.568677 3.790293 3.008111 4.092843 5.290150 4.504752 6.095290 5.435464 7.421680 6.892840 3.823959 3.805447 4.375260 1.789820 1.788856 0.000000 14.811380 16.031971 13.680004 2.206195 3.500848 4.825080 6.066411 7.390257 2.773447 2.773843 1.106579 8.644343 9.961119 11.212179 12.523263 3.728550 3.731146 5.053989 5.047472 6.179475 6.183956 7.531957 7.542564 8.717242 8.729294 2.528780 3.783598 3.160612 3.784317 2.530972 3.159353 0.000000 13.869572 14.981676 12.659696 2.207969 2.767021 4.237307 5.174582 6.616507 2.781548 3.502915 1.106858 7.691680 9.101071 10.225257 11.613725 3.051498 2.483560 4.823504 4.483424 5.009348 5.313533 6.774841 7.007380 7.575335 7.786821 3.090691 3.819327 2.599014 4.380034 3.772277 3.817064 1.789228 0.000000 13.740333 14.906149 12.702199 2.206866 2.767084 4.234198 5.179167 6.617456 3.502513 2.779071 1.106822 7.700408 9.107556 10.239301 11.624007 2.479117 3.059601 4.474685 4.818472 5.325661 5.014892 7.002160 6.773425 7.794512 7.592712 3.770427 4.380133 3.818099 3.815946 3.090704 2.595065 1.789332 1.789453 0.000000 5.463261 6.792094 4.118379 7.893849 6.676317 5.278579 4.247829 2.807690 7.954997 8.239248 9.167866 2.179756 1.109702 2.181666 2.799999 7.010002 6.771371 5.454212 5.153034 4.437221 4.785177 2.578290 3.134726 2.534060 3.095951 8.976240 7.268016 7.937698 7.580188 9.235000 8.426152 10.064618 9.214638 9.388711 0.000000 5.085973 6.580480 4.201731 7.909120 6.684785 5.288495 4.252484 2.811250 8.253265 7.981249 9.178959 2.180248 1.110066 2.188339 2.799394 6.785698 7.005379 5.168677 5.462805 4.782328 4.445650 3.135147 2.586241 3.095060 2.534787 9.253619 7.600270 8.429229 7.296356 9.003378 7.967892 10.079262 9.393230 9.225416 1.778603 0.000000 3.604789 4.760347 2.755098 9.250375 7.802708 6.691137 5.275094 4.254800 9.756087 9.550967 10.268241 2.806663 2.190144 1.107544 2.180620 7.704784 7.880409 6.821182 7.033525 5.439056 5.161182 4.788146 4.458774 3.117850 2.579899 10.830583 9.302544 9.744347 9.080510 10.640088 9.390549 11.289064 10.306125 10.169726 3.102497 2.555462 0.000000 4.119133 5.053507 2.626820 9.241385 7.802372 6.686230 5.278837 4.253826 9.506298 9.768556 10.265851 2.815550 2.186506 1.106384 2.171929 7.912439 7.682957 7.039764 6.795576 5.150076 5.467418 4.440111 4.794576 2.580209 3.147955 10.594776 9.031094 9.325691 9.307926 10.836783 9.785155 11.281966 10.153285 10.327445 2.530838 3.104275 1.778785 0.000000 2.714438 4.300666 2.206483 10.483998 9.210724 7.847477 6.699565 5.299292 10.785029 10.579718 11.720433 4.259762 2.827042 2.196734 1.113312 9.273094 9.433105 7.769102 7.969404 7.043543 6.817754 5.487229 5.186731 4.791274 4.440554 11.794212 10.108579 10.885773 9.882942 11.599954 10.535817 12.646980 11.871243 11.739790 3.167925 2.600720 2.531249 3.098029 0.000000 3.418369 4.676247 2.086435 10.423652 9.160247 7.791386 6.654287 5.248158 10.503259 10.725713 11.667730 4.222682 2.779382 2.176477 1.108569 9.400464 9.218482 7.911400 7.704217 6.774570 7.010521 5.129481 5.430636 4.417528 4.760568 11.521226 9.801706 10.456059 10.040749 11.728906 10.841791 12.588815 11.688074 11.829335 2.551196 3.103666 3.088963 2.516747 1.799368 0.000000 C12H25NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:9,10,11,8,12,7,13,6,14,5,15,4,3,2,1/E:(1,2,3)/CRV:13.2,14.1/rA:40SO1N2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s4;s4;s4;s8;s12;s13;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4763580 0.0803744 0.0800752 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= 10440 NPrTT= 50475 LenC2= 8100 LenP2D= 25399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.23D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 189 189 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -998.639662179519 -998.779700926005 -0.140038746486 -996.584472766777 2.195228159228 -998.870928111017 -2.286455344240 -998.889600249955 -0.018672138938 -999.121516698183 -0.231916448228 -999.283873012189 -0.162356314007 -999.300973922989 -0.017100910800 -999.307594906306 -0.006620983317 -999.311652870245 -0.004057963939 -999.311785303675 -0.000132433431 -999.311743651659 0.000041652016 -999.311742576070 0.000001075589 -999.311743317810 -0.000000741740 -999.311743834236 -0.000000516426 -999.311743883325 -0.000000049089 -999.311743894723 -0.000000011398 -999.311743894758 -0.000000000034 -999.311743894776 -0.000000000018 -999.311743895 19 9.950125571633e+02 -4.366248443353e+03 1.360028055614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813956. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 8.74D+02 2.63D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.55D+03 1.52D+01. 120 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.47D+00 3.18D-01. 119 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 2.31D-03 6.71D-03. 50 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.90D-07 4.63D-05. 5 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 6.95D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 9.95D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.943 17.879 133.741 -6.988 0.045 130.990 491.573 114.863 260.053 -57.486 -19.855 250.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.700S Tue Aug 8 16:50:56 2017 -88.21386 -18.77984 -14.04767 -9.95358 -9.91310 -9.90867 -9.90568 -9.89775 -9.89351 -9.89030 -9.88695 -9.88541 -9.87721 -9.87714 -9.87708 -7.81138 -5.83240 -5.82701 -5.82669 -0.93744 -0.84180 -0.74518 -0.73832 -0.71238 -0.67947 -0.64113 -0.61016 -0.60989 -0.59857 -0.55709 -0.53671 -0.52514 -0.51643 -0.46756 -0.45204 -0.43143 -0.42347 -0.40613 -0.40054 -0.39875 -0.38728 -0.38405 -0.36968 -0.36395 -0.36296 -0.35303 -0.34543 -0.33487 -0.33315 -0.31918 -0.31657 -0.31297 -0.30526 -0.30035 -0.29373 -0.28901 -0.28770 -0.27893 -0.26960 -0.26677 -0.26351 -0.25640 -0.23363 -0.22576 -0.15492 -0.02479 -0.00428 0.06904 0.07200 0.07823 0.08876 0.09934 0.10077 0.11106 0.11389 0.12062 0.12579 0.12829 0.13254 0.13600 0.14216 0.14556 0.15265 0.15488 0.16321 0.16740 0.17028 0.17189 0.17841 0.18470 0.18559 0.19070 0.19310 0.19625 0.20189 0.20792 0.21746 0.22054 0.22163 0.22637 0.24181 0.25461 0.25568 0.26038 0.27146 0.27957 0.28936 0.29189 0.29479 0.29628 0.30585 0.31227 0.31571 0.32974 0.34147 0.34594 0.36166 0.36501 0.36636 0.37364 0.38994 0.40281 0.40317 0.41477 0.42105 0.42732 0.43704 0.44081 0.45229 0.47055 0.48332 0.49024 0.49367 0.49905 0.50635 0.51293 0.52137 0.53236 0.55537 0.55712 0.55858 0.59795 0.60887 0.62072 0.64312 0.66002 0.66869 0.69191 0.74974 0.80282 0.83180 0.85058 0.85958 0.88252 0.93635 0.95544 0.95716 0.95895 0.96825 0.96990 0.98850 1.01186 1.02765 1.03048 1.04321 1.06446 1.06866 1.08859 1.10586 1.12230 1.13100 1.13596 1.14010 1.14900 1.15348 1.17562 1.18853 1.19745 1.21333 1.22613 1.25811 1.28333 1.29542 1.30247 1.32204 1.34302 1.39107 1.46217 1.55083 4.98417 5.01214 5.08973 7.12334 22.46534 22.51445 22.55292 22.58517 22.61788 22.64344 22.64608 22.64884 22.66871 22.68167 22.68954 22.70230 31.40782 41.38033 191.32371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.740263 -0.529357 -0.336974 0.330175 -0.404891 -0.411170 -0.378866 -0.387884 -0.732674 -0.733284 -0.724264 -0.381434 -0.369603 -0.351867 -0.481767 0.191239 0.191221 0.204683 0.204625 0.193558 0.193170 0.195031 0.194505 0.199863 0.198280 0.208001 0.214678 0.208699 0.215451 0.207953 0.208378 0.209258 0.209389 0.209112 0.196565 0.194193 0.212321 0.230190 0.213509 0.249726 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 S O N C C C C C C C C C C C C 0.740263 -0.529357 -0.336974 0.330175 -0.022431 -0.001863 0.007862 0.001653 -0.101296 -0.101502 -0.096505 0.016709 0.021155 0.090643 -0.018533 0.00000 1.79762569e+00 7.93233220e-01 8.38824518e-01 2.48943227e+02 1.78789733e+01 1.33740789e+02 -6.98834785e+00 4.52298105e-02 1.30990437e+02 -22.5272 -8.2307 -3.4366 -0.0024 -0.0023 -0.0019 12.0662 16.1859 27.0434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0613 14.6788 24.7938 41.1771 48.7325 66.1487 86.5000 98.1208 110.7653 133.7545 135.4580 141.8134 155.4744 202.4893 215.7067 235.8618 244.9929 258.9451 290.0532 303.5904 318.8716 360.6071 399.7470 401.0232 425.1911 465.2734 491.8777 509.8124 702.7402 721.5659 731.5796 735.9470 751.7905 789.1973 849.1596 893.0454 903.2725 917.6637 925.1882 928.0727 937.9662 972.0186 982.9409 984.4650 998.2558 1016.2490 1019.7969 1036.8030 1056.2537 1074.3064 1078.3100 1086.6109 1088.1939 1141.8228 1191.1636 1200.4139 1220.1260 1229.8699 1249.0343 1254.3953 1260.5644 1274.5550 1279.6842 1286.5808 1290.9863 1294.6998 1310.7738 1318.4323 1332.6884 1345.4789 1351.1002 1353.1302 1372.5371 1373.7909 1399.2403 1447.5814 1450.6828 1459.4093 1459.7766 1462.0399 1465.0705 1465.6473 1466.1047 1471.6903 1480.4046 1483.1831 1485.9601 1486.8101 1495.3324 2926.7207 2942.5043 2950.3754 2953.3640 2956.6692 2961.4283 2964.3790 2965.0531 2968.9630 2971.7249 2985.7126 2990.6946 2991.5906 2997.5031 3009.4109 3011.5963 3030.5145 3042.8440 3056.6142 3057.5786 3060.5651 3063.5622 3065.7296 3066.7572 3071.0157 3.0245 4.8999 3.4939 3.6033 2.7711 2.9997 3.3461 2.1459 2.6302 3.3004 2.3803 2.2341 4.3085 1.1144 3.7619 4.0125 1.0582 1.0711 3.4748 3.3443 2.0929 2.6907 3.3922 2.0776 2.9580 3.1622 3.3658 2.9786 6.8403 1.0680 1.0942 3.5225 1.1307 1.2120 1.2861 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