Gaussian 09 GINC-KIMIK2161 CBGUSER 000112255 EM64L-G09RevD.01 9-Aug-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28681.inp" -scrdir="/scratch/" chk=000112255.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 000112255 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 9 23 24 12 25 26 10 11 13 27 14 28 29 15 30 31 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.4311 1.3638 1.2243 1.5307 1.5315 1.097 1.0972 1.5324 1.0965 1.096 1.5304 1.0972 1.0971 1.526 1.097 1.0966 1.5292 1.0966 1.0967 1.5409 1.5346 1.533 1.0977 1.5086 1.0964 1.0957 1.5219 1.0969 1.0971 1.0956 1.0974 1.5205 1.0963 1.0962 1.0951 1.0954 1.0952 1.0943 1.0941 1.0949 1.0947 1.0948 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|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 A75 A76 A77 A78 A79 A80 A81 A82 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 9 9 23 5 5 5 12 12 25 10 10 10 11 11 13 6 6 6 14 14 28 8 8 8 15 15 30 1 1 1 8 8 32 7 7 7 16 16 34 8 8 8 36 36 37 1 1 2 10 10 10 39 39 40 12 12 12 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 13 27 13 27 27 14 28 29 28 29 29 15 30 31 30 31 31 8 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 2 9 9 39 40 41 40 41 41 42 43 44 43 44 44 115.481 113.4191 109.2779 109.1859 109.0559 108.9068 106.7813 111.1544 109.6539 108.7092 109.6486 110.3547 107.2321 113.4386 108.7956 109.1586 109.3273 109.1515 106.7525 112.4699 109.3443 109.4926 109.7489 108.8025 106.821 111.2191 109.5797 109.3951 109.8437 109.5476 107.1657 113.2673 109.2543 108.1911 110.3361 107.6811 107.9437 112.5427 109.9783 110.7272 108.1461 108.3567 106.8914 113.5399 110.3091 108.902 108.8116 108.4317 106.5984 110.8319 109.6702 108.5999 110.8343 109.1054 107.7158 111.4995 109.903 109.8387 109.0316 109.2439 107.2216 110.7702 110.6182 111.7413 107.6341 108.0926 107.8305 126.1972 110.0842 123.7185 111.1607 111.6039 109.9313 108.7174 107.9982 107.284 110.9857 111.0062 110.2629 108.31 108.0957 108.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 11 11 11 13 13 13 27 27 27 10 10 10 13 13 13 27 27 27 10 10 10 11 11 11 27 27 27 6 6 28 28 29 29 8 8 8 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 14 14 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 32 33 2 9 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 14 28 29 14 28 29 14 28 29 16 34 35 16 34 35 16 34 35 15 30 31 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -179.9989 57.3079 -60.1607 -0.0052 179.8607 179.4887 -59.1083 57.8326 -58.6118 62.7911 179.732 57.8475 179.2504 -63.8087 -178.9525 59.1365 -57.0038 59.0244 -62.8866 -179.0269 -57.1554 -179.0664 64.7933 -178.7615 -56.5711 60.1477 59.8324 -177.9771 -61.2583 -58.0703 64.1202 -179.161 -177.0461 61.3133 -55.9009 -55.4319 -177.0725 65.7134 61.0012 -60.6394 -177.8535 59.2213 -61.4224 -179.3353 -62.7399 176.6163 58.7035 -179.2936 60.0626 -57.8502 178.4345 57.4135 -60.3203 -60.0788 178.9002 61.1663 57.3787 -63.6423 178.6238 -56.5713 65.8587 -177.482 179.9998 -57.5703 59.0891 62.7231 -174.8469 -58.1875 -62.1551 59.8602 178.3096 60.6772 -177.3075 -58.8581 178.258 -59.7267 58.7227 -178.8284 -59.5627 60.5862 56.0229 175.2886 -64.5625 -61.3958 57.8699 178.0188 62.3142 -117.8159 -175.9952 3.8747 -60.4699 119.4 -52.6596 68.9003 -172.1845 -175.9139 -54.354 64.5612 68.5151 -169.925 -51.0098 60.1649 -60.3472 179.9154 -178.307 61.181 -58.5565 -61.4259 178.062 58.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10070 LenP2D= 31373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00250 0.00299 0.00328 0.00347 0.00356 0.00374 0.00398 0.00428 0.00491 0.00495 0.00629 0.01145 0.02272 0.03329 0.03371 0.03443 0.03462 0.03475 0.03481 0.03538 0.03553 0.03733 0.04529 0.04681 0.04760 0.04804 0.04808 0.04815 0.04834 0.04864 0.04925 0.05061 0.05230 0.05407 0.05467 0.05524 0.05544 0.05570 0.05602 0.05626 0.05883 0.08302 0.08384 0.08423 0.08437 0.08452 0.08478 0.08708 0.09213 0.10881 0.12205 0.12257 0.12279 0.12283 0.12300 0.12322 0.12461 0.13035 0.13668 0.15801 0.15937 0.15967 0.16000 0.16002 0.16002 0.16025 0.16094 0.16255 0.17216 0.18171 0.18959 0.20975 0.21586 0.21908 0.21917 0.22075 0.22176 0.22523 0.23703 0.24210 0.25239 0.25568 0.28820 0.29145 0.29229 0.29292 0.29371 0.29411 0.29506 0.29881 0.29983 0.30319 0.31112 0.31302 0.33740 0.33907 0.33958 0.33993 0.33999 0.34006 0.34019 0.34021 0.34043 0.34052 0.34058 0.34068 0.34077 0.34095 0.34108 0.34116 0.34134 0.34188 0.34220 0.34234 0.34249 0.34269 0.34271 0.34287 0.34312 0.34396 0.34679 0.34998 0.36611 0.50860 0.90661 RFO step: Lambda=-9.29289945D-09. 1 2 3 0.00161857 0.00000103 0.00000000 0.00000067 0.00000001 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 R40 R41 R42 R43 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 A75 A76 A77 A78 A79 A80 A81 A82 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 D104 D105 D106 D107 D108 D109 D110 2.82385 2.64259 2.36830 2.91937 2.92104 2.09827 2.09820 2.91924 2.09698 2.09734 2.91998 2.09797 2.09828 2.93287 2.09103 2.09465 2.92199 2.09821 2.09818 2.93553 2.90313 2.92396 2.10247 2.87385 2.08550 2.09228 2.91794 2.09247 2.09455 2.08710 2.09005 2.91778 2.09636 2.09629 2.09043 2.08893 2.08752 2.09171 2.08923 2.08904 2.09095 2.09089 2.08941 2.03015 1.97469 1.90830 1.90675 1.90829 1.90728 1.85469 1.96997 1.91036 1.90340 1.91323 1.90925 1.85400 1.97943 1.90789 1.90551 1.90642 1.90717 1.85317 1.98049 1.91242 1.91023 1.90152 1.88795 1.86778 1.97627 1.90884 1.90841 1.90656 1.90589 1.85386 1.96812 1.93765 1.88175 1.94200 1.83766 1.89138 1.97780 1.93361 1.90676 1.86892 1.88820 1.88578 2.00414 1.89489 1.88141 1.91295 1.90462 1.86032 1.88161 1.88966 1.88782 1.96628 1.94932 1.88686 1.97305 1.90431 1.90462 1.91172 1.91262 1.85368 1.94424 1.93402 1.92828 1.88382 1.88346 1.88806 2.14160 1.93717 2.20442 1.94389 1.95145 1.93299 1.88219 1.87850 1.87149 1.93728 1.93643 1.94662 1.87789 1.88154 1.88132 3.03492 0.90296 -1.13774 0.02780 -3.11455 3.10403 -1.04325 0.97821 -1.04787 1.08804 3.10950 0.97515 3.11105 -1.15067 3.12365 0.99181 -1.02847 0.99236 -1.13948 3.12342 -1.03095 3.12040 1.10012 3.09944 -1.05417 0.98891 0.96515 3.09472 -1.14538 -1.06123 1.06834 3.11143 3.13111 1.00057 -1.02269 -1.01941 3.13323 1.10997 1.00097 -1.12958 3.13035 1.04618 -1.05490 -3.13042 -1.08945 3.09266 1.01714 -3.11399 1.06812 -1.00740 3.13396 1.00226 -1.01615 -1.01741 3.13408 1.11567 1.00317 -1.12852 3.13625 -1.01610 1.13159 3.14041 3.07428 -1.06122 0.94760 1.00502 -3.13048 -1.12166 -1.04159 1.04234 -3.11320 1.14886 -3.05039 -0.92274 -3.08894 -1.00501 1.12264 -3.07691 -0.97934 1.11301 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0.00004 0.00008 0.00006 0.00007 0.00011 0.00009 0.00005 0.00009 0.00007 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 -0.00011 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00007 -0.00002 -0.00001 0.00002 -0.00002 0.00007 -0.00003 0.00003 -0.00005 -0.00005 -0.00001 0.00005 0.00002 0.00003 0.00002 0.00008 -0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00018 0.00024 0.00017 0.00039 0.00058 -0.00072 -0.00068 -0.00070 -0.00072 -0.00068 -0.00070 -0.00068 -0.00064 -0.00067 -0.00040 -0.00041 -0.00038 -0.00041 -0.00042 -0.00039 -0.00041 -0.00043 -0.00039 -0.00014 -0.00017 -0.00012 -0.00017 -0.00020 -0.00015 -0.00017 -0.00020 -0.00015 -0.00032 -0.00033 -0.00035 -0.00030 -0.00031 -0.00034 -0.00030 -0.00031 -0.00033 -0.00036 -0.00031 -0.00028 -0.00033 -0.00029 -0.00025 -0.00036 -0.00031 -0.00027 -0.00011 -0.00012 -0.00012 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 0.00076 0.00073 0.00071 0.00080 0.00077 0.00075 0.00076 0.00073 0.00071 0.00042 0.00041 0.00033 0.00034 0.00034 0.00026 0.00044 0.00043 0.00035 0.00035 0.00039 0.00034 0.00040 0.00044 0.00039 0.00034 0.00038 0.00033 -0.00007 0.00014 -0.00011 0.00009 -0.00012 0.00008 0.00002 0.00004 0.00003 0.00007 0.00009 0.00008 0.00002 0.00004 0.00003 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00006 0.00005 2.82374 2.64258 2.36829 2.91937 2.92105 2.09825 2.09820 2.91921 2.09697 2.09734 2.91996 2.09797 2.09828 2.93290 2.09102 2.09465 2.92199 2.09821 2.09817 2.93553 2.90314 2.92397 2.10245 2.87383 2.08549 2.09228 2.91792 2.09245 2.09455 2.08711 2.09006 2.91777 2.09635 2.09628 2.09043 2.08894 2.08752 2.09170 2.08923 2.08903 2.09095 2.09088 2.08941 2.03016 1.97465 1.90832 1.90677 1.90830 1.90726 1.85470 1.97000 1.91035 1.90336 1.91325 1.90923 1.85400 1.97948 1.90789 1.90546 1.90641 1.90718 1.85317 1.98047 1.91242 1.91025 1.90151 1.88793 1.86781 1.97625 1.90887 1.90842 1.90657 1.90587 1.85387 1.96810 1.93759 1.88174 1.94202 1.83767 1.89144 1.97778 1.93360 1.90678 1.86891 1.88826 1.88575 2.00418 1.89484 1.88136 1.91294 1.90466 1.86034 1.88164 1.88967 1.88790 1.96621 1.94927 1.88687 1.97305 1.90430 1.90462 1.91173 1.91262 1.85369 1.94424 1.93406 1.92826 1.88383 1.88347 1.88801 2.14160 1.93720 2.20438 1.94390 1.95144 1.93297 1.88221 1.87850 1.87149 1.93727 1.93645 1.94663 1.87787 1.88153 1.88130 3.03510 0.90319 -1.13757 0.02818 -3.11397 3.10331 -1.04393 0.97751 -1.04859 1.08736 3.10880 0.97447 3.11041 -1.15133 3.12326 0.99140 -1.02885 0.99195 -1.13991 3.12303 -1.03136 3.11997 1.09972 3.09930 -1.05434 0.98880 0.96498 3.09452 -1.14553 -1.06140 1.06814 3.11128 3.13080 1.00023 -1.02305 -1.01971 3.13291 1.10963 1.00068 -1.12989 3.13002 1.04582 -1.05522 -3.13069 -1.08978 3.09237 1.01689 -3.11435 1.06780 -1.00768 3.13385 1.00214 -1.01627 -1.01749 3.13399 1.11558 1.00308 -1.12862 3.13615 -1.01534 1.13232 3.14112 3.07507 -1.06045 0.94835 1.00577 -3.12975 -1.12095 -1.04118 1.04275 -3.11286 1.14920 -3.05006 -0.92248 -3.08851 -1.00458 1.12299 -3.07656 -0.97896 1.11336 0.99936 3.09697 -1.09390 -1.01313 1.08448 -3.10639 0.98141 -2.16077 3.11877 -0.02340 -1.13571 2.00530 -0.94959 1.15761 -3.03951 -3.08752 -0.98033 1.10574 1.16444 -3.01155 -0.92549 1.04273 -1.04434 3.14122 -3.11291 1.08320 -1.01443 -1.08585 3.11026 1.01263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.007586 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 9 23 24 12 25 26 10 11 13 27 14 28 29 15 30 31 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.4943 1.3984 1.2533 1.5449 1.5457 1.1104 1.1103 1.5448 1.1097 1.1099 1.5452 1.1102 1.1104 1.552 1.1065 1.1084 1.5463 1.1103 1.1103 1.5534 1.5363 1.5473 1.1126 1.5208 1.1036 1.1072 1.5441 1.1073 1.1084 1.1044 1.106 1.544 1.1093 1.1093 1.1062 1.1054 1.1047 1.1069 1.1056 1.1055 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 A81 A82 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 9 9 23 5 5 5 12 12 25 10 10 10 11 11 13 6 6 6 14 14 28 8 8 8 15 15 30 1 1 1 8 8 32 7 7 7 16 16 34 8 8 8 36 36 37 1 1 2 10 10 10 39 39 40 12 12 12 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 13 27 13 27 27 14 28 29 28 29 29 15 30 31 30 31 31 8 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 2 9 9 39 40 41 40 41 41 42 43 44 43 44 44 116.3191 113.1415 109.3373 109.2487 109.3367 109.279 106.266 112.8708 109.4555 109.0567 109.6202 109.3918 106.2267 113.4131 109.3142 109.1777 109.2298 109.2727 106.1789 113.4735 109.5738 109.4478 108.9489 108.1715 107.0159 113.2318 109.3684 109.344 109.238 109.1996 106.2186 112.7647 111.0193 107.8166 111.2685 105.2902 108.3678 113.3198 110.7879 109.2495 107.0813 108.1858 108.0472 114.829 108.5691 107.7967 109.6041 109.1264 106.5885 107.8085 108.2694 108.1643 112.6597 111.688 108.1089 113.0475 109.1088 109.1269 109.5334 109.5849 106.2082 111.3966 110.811 110.4823 107.9349 107.9144 108.1776 122.7046 110.9914 126.3039 111.3769 111.8097 110.7522 107.8416 107.6302 107.2286 110.9977 110.9493 111.5332 107.5949 107.8041 107.7915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 11 11 11 13 13 13 27 27 27 10 10 10 13 13 13 27 27 27 10 10 10 11 11 11 27 27 27 6 6 28 28 29 29 8 8 8 30 30 30 31 31 31 7 7 7 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 14 14 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 32 33 2 9 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 14 28 29 14 28 29 14 28 29 16 34 35 16 34 35 16 34 35 15 30 31 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 173.888 51.7357 -65.188 1.5925 -178.4508 177.8477 -59.7739 56.0474 -60.0383 62.34 178.1614 55.8719 178.2502 -65.9284 178.9722 56.8266 -58.9267 56.8579 -65.2877 178.959 -59.0689 178.7855 63.0322 177.585 -60.3996 56.6606 55.299 177.3143 -65.6254 -60.8038 61.2115 178.2717 179.3996 57.3282 -58.596 -58.4079 179.5206 63.5965 57.3514 -64.7201 179.3558 59.9415 -60.4415 -179.3598 -62.4208 177.1962 58.278 -178.4185 61.1985 -57.7198 179.5627 57.4255 -58.2211 -58.293 179.5698 63.9231 57.4776 -64.6596 179.6938 -58.2185 64.8353 179.932 176.143 -60.8033 54.2935 57.5832 -179.3631 -64.2663 -59.6789 59.7216 -178.3729 65.8248 -174.7746 -52.8692 -176.9834 -57.5828 64.3226 -176.2939 -56.1123 63.771 57.2365 177.4181 -62.6987 -58.0672 62.1144 -178.0023 56.2343 -123.811 178.6989 -1.3463 -65.0643 114.8904 -54.4085 66.3237 -174.1528 -176.906 -56.1738 63.3496 66.7162 -172.5516 -53.0282 59.7418 -59.8389 179.9759 -178.359 62.0602 -58.125 -62.2178 178.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308857 0.000000 4.677603 5.049498 0.000000 3.560328 3.581925 1.530750 0.000000 5.720375 5.760791 1.531523 2.559751 0.000000 2.917752 3.471914 2.526764 1.532407 3.909434 0.000000 6.953521 7.234456 2.559757 3.929863 1.530416 5.086132 0.000000 2.442299 4.235782 6.305937 5.539634 7.152419 5.089064 8.156871 0.000000 2.355594 2.413599 3.894953 2.542559 5.101450 1.526037 6.424674 4.784946 0.000000 3.009703 4.974270 5.639834 5.237598 6.424502 4.939226 7.207289 1.540926 5.106097 0.000000 1.431053 2.719472 5.639263 4.596609 6.451502 4.247079 7.658665 1.534584 3.684379 2.568579 0.000000 8.096383 8.125469 3.906393 5.084105 2.524801 6.399675 1.529178 9.201017 7.626149 8.266104 8.656919 0.000000 2.934123 4.902648 7.057965 6.265542 8.116726 5.457137 9.096346 1.532960 5.020398 2.506458 2.517936 10.272895 0.000000 1.363759 1.224299 4.428979 3.027194 5.403155 2.523878 6.791768 3.698069 1.508627 4.275261 2.363676 7.862997 4.196734 0.000000 3.608344 5.066474 5.269339 5.018525 5.707510 5.177397 6.437935 2.561984 5.510362 1.521876 3.058859 7.293646 3.889028 4.594722 0.000000 9.361515 9.565446 5.078979 6.406165 3.878535 7.605632 2.520805 10.328977 8.926781 9.256912 9.925399 1.520470 11.359915 9.225747 8.292254 0.000000 5.338643 5.708121 1.096999 2.157637 2.155465 2.748782 2.791097 7.099257 4.178847 6.447372 6.445334 4.186034 7.688025 5.021171 6.225272 5.190417 0.000000 4.480182 5.327733 1.097226 2.156625 2.153714 2.741331 2.774368 5.779507 4.160383 4.913441 5.367097 4.205226 6.505763 4.560239 4.591890 5.210943 1.761350 0.000000 4.235375 3.662361 2.162074 1.096498 2.800452 2.163463 4.231730 6.365380 2.786287 6.212355 5.253182 5.203791 7.082921 3.382280 5.950555 6.584937 2.505213 3.064042 0.000000 3.103670 3.054236 2.149607 1.096032 2.775698 2.172088 4.198351 4.861488 2.783203 4.606514 3.869170 5.194023 5.794266 2.673299 4.209287 6.576848 3.055743 2.496508 1.765118 0.000000 6.175484 5.825334 2.152230 2.787855 1.097158 4.203956 2.158096 7.820894 5.238677 7.249309 6.947403 2.723418 8.775376 5.623000 6.548019 4.136957 2.490807 3.054896 2.580071 3.107028 0.000000 5.439187 5.432130 2.156862 2.776948 1.097104 4.194227 2.155800 6.637637 5.212918 5.923676 5.947066 2.765121 7.754652 5.199870 5.015893 4.179814 3.059289 2.506932 3.110863 2.541520 1.761049 0.000000 2.641543 3.905173 2.734055 2.159963 4.170807 1.097027 5.168225 4.458063 2.159539 4.116790 3.921538 6.558311 4.762867 2.795653 4.503205 7.662428 3.048902 2.489956 3.066293 2.526592 4.710540 4.369145 0.000000 3.895777 4.368001 2.764724 2.161562 4.197970 1.096622 5.214396 6.053454 2.147119 5.857870 5.274922 6.578852 6.261191 3.457284 6.159180 7.687368 2.531698 3.084680 2.499565 3.073339 4.386142 4.726035 1.761340 0.000000 6.829987 7.430831 2.816685 4.231310 2.160921 5.224655 1.096615 7.754821 6.609778 6.652723 7.457363 2.163199 8.681743 6.885884 5.882052 2.766697 3.160932 2.583829 4.771764 4.389185 3.064032 2.487847 5.073426 5.429877 0.000000 7.399972 7.710483 2.771966 4.211247 2.158644 5.188928 1.096727 8.762299 6.595387 7.826707 8.256085 2.159508 9.568178 7.186702 7.216078 2.740827 2.553099 3.067789 4.427120 4.724205 2.521590 3.061040 5.320159 5.083938 1.765018 0.000000 3.365809 4.800078 7.166033 6.401708 7.871697 6.084361 8.864908 1.097695 5.718815 2.153020 2.140821 9.798065 2.142833 4.491881 2.812075 10.924018 8.023923 6.648533 7.184135 5.615710 8.531930 7.243506 5.500950 7.082479 8.443007 9.550754 0.000000 3.280724 2.530768 4.218459 2.802273 5.270978 2.161953 6.657064 5.719783 1.096353 6.110270 4.476741 7.754794 5.994409 2.123249 6.392525 9.102983 4.396702 4.725850 2.598229 3.145393 5.177097 5.445567 3.067669 2.480434 7.009333 6.774414 6.584715 0.000000 2.607826 3.094516 4.693280 3.493590 6.019059 2.170933 7.252407 4.873723 1.095712 5.300100 3.958052 8.533695 4.764989 2.125493 5.975774 9.771056 4.842123 4.828072 3.784817 3.791929 6.204520 6.185298 2.497192 2.477135 7.366283 7.340249 5.849160 1.760871 0.000000 2.757671 4.900698 4.936359 4.624943 5.897561 4.165546 6.640680 2.179677 4.520554 1.096911 2.872182 7.834068 2.728925 3.993194 2.143808 8.793738 5.633147 4.156530 5.653550 4.191591 6.741642 5.567402 3.229000 4.987884 6.091784 7.142384 3.067551 5.574315 4.655773 0.000000 4.004470 6.026056 6.515118 6.241868 7.285561 5.888725 7.925595 2.161778 6.094746 1.097065 3.500130 8.975031 2.719785 5.314516 2.139024 9.851941 7.280393 5.690266 7.247132 5.652644 8.170758 6.792064 4.983560 6.740698 7.261485 8.533015 2.456988 7.127295 6.185884 1.759059 0.000000 2.074531 2.661280 5.398303 4.403533 5.969879 4.431439 7.193532 2.179716 4.020326 2.830648 1.095575 8.044565 3.477324 2.627446 2.731270 9.346642 6.318078 5.193232 5.006836 3.489906 6.439718 5.323787 4.214897 5.517658 7.029514 7.896707 2.481820 4.686267 4.544014 3.257664 3.810820 0.000000 2.062494 2.686288 6.507744 5.321682 7.321262 4.890840 8.601815 2.159053 4.013624 3.503693 1.097360 9.570204 2.736354 2.632388 4.051638 10.885569 7.269173 6.333914 5.831395 4.629956 7.714155 6.824241 4.702406 5.867348 8.467443 9.180524 2.450125 4.659740 4.163169 3.858115 4.305722 1.770920 0.000000 8.403200 8.152889 4.169087 5.181152 2.747244 6.556546 2.163739 9.714401 7.691543 8.909096 9.016447 1.096329 10.780775 7.993810 7.962308 2.144972 4.343012 4.712574 5.066844 5.362675 2.487200 3.092963 6.888049 6.669742 3.070329 2.516894 10.323731 7.663952 8.635864 8.471006 9.694963 8.387562 9.857027 0.000000 7.930066 7.920787 4.214314 5.221004 2.769354 6.604384 2.162812 8.837490 7.728011 7.913887 8.317162 1.096183 10.021314 7.752165 6.794542 2.147582 4.735675 4.422980 5.397078 5.097758 3.060523 2.556688 6.715337 6.952981 2.503972 3.067022 9.330567 7.898624 8.679838 7.620096 8.609936 7.604975 9.224341 1.764984 0.000000 3.255813 4.851239 7.735909 6.778112 8.795592 5.927532 9.877787 2.177104 5.218141 3.470622 2.738108 11.031040 1.095081 4.314476 4.722179 12.186832 8.352281 7.294739 7.481649 6.297415 9.362384 8.423905 5.383805 6.719472 9.542012 10.346002 2.494066 6.082493 4.882974 3.748017 3.724222 3.742464 2.499092 11.467142 10.768775 0.000000 3.955132 5.972735 7.773385 7.126177 8.812137 6.329436 9.672431 2.175442 6.025266 2.746960 3.474851 10.848653 1.095416 5.256534 4.176202 11.846136 8.396081 7.108868 8.005626 6.657427 9.548864 8.435814 5.529423 7.092718 9.153603 10.150305 2.469079 7.029911 5.736433 3.062398 2.501461 4.322372 3.721588 11.435954 10.577560 1.768029 0.000000 2.667237 4.807476 6.521784 5.766027 7.719279 4.767989 8.673160 2.189346 4.409153 2.772054 2.821076 9.946629 1.095206 3.892605 4.200502 11.007772 7.030288 5.974094 6.595267 5.473533 8.368574 7.499436 4.029236 5.455201 8.283829 9.035075 3.071296 5.428504 4.017531 2.539383 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9.877162 10.260384 5.321481 6.719211 4.281776 7.861552 2.844587 10.788480 9.240571 9.538962 10.602596 2.197698 11.724006 9.752914 8.735670 1.106451 5.199380 5.518171 6.838160 7.056765 4.466074 4.811437 8.014420 7.781051 3.172508 2.614970 11.417202 9.349697 10.027769 8.975081 9.992779 10.165502 11.614618 2.546967 3.108333 12.666345 12.049132 11.323078 9.491498 8.290109 8.002703 1.785691 0.000000 10.290604 10.572275 6.100266 7.357558 4.779785 8.664632 3.540907 10.950391 9.945810 9.689855 10.791296 2.204475 12.049462 10.210687 8.653119 1.105668 6.265135 6.275062 7.471926 7.443361 4.937794 4.934123 8.793251 8.785822 3.823485 3.818431 11.425152 10.065435 10.828543 9.315106 10.120160 10.210131 11.809985 2.530052 2.530145 12.980253 12.346508 11.804863 9.235607 8.227772 7.885339 1.787441 1.787273 0.000000 0.6491293 0.1844324 0.1574314 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= 209 210 210 210 210 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10090 LenP2D= 31397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.288349413953 -699.471722700100 -0.183373286147 -699.666805534165 -0.195082834065 -698.450364448396 1.216441085769 -699.652411158416 -1.202046710020 -699.795004177266 -0.142593018850 -699.795332867127 -0.000328689861 -699.795673725078 -0.000340857951 -699.795694123597 -0.000020398519 -699.795491346112 0.000202777485 -699.795491393035 -0.000000046923 -699.795491614494 -0.000000221459 -699.795491751641 -0.000000137147 -699.795491777554 -0.000000025913 -699.795491778277 -0.000000000724 -699.795491778272 0.000000000005 -699.795491778321 -0.000000000048 -699.795491778 17 6.970461029171e+02 -3.905437006170e+03 1.370127708291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906308. IVT= 162494 IEndB= 162494 NGot= 2818572288 MDV= 2543775029 LenX= 2543775029 LenY= 2543727932 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31460539e-03 5.68500092e-01 6.69159090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002954503 0.006445467 0.019146136 0.009225072 -0.002281531 -0.043700453 -0.001713182 0.000267929 -0.004083999 -0.002742816 0.001743443 0.007589636 0.003011265 -0.000747958 0.004899536 -0.001955874 0.002527069 -0.000183707 0.003403896 -0.004715735 -0.008121609 -0.005650018 -0.006522864 0.014409557 0.003110702 -0.006817232 0.001882023 -0.000130541 -0.000370869 -0.003635601 0.017937644 0.024139530 -0.017293075 -0.000697512 0.001931381 0.005524637 0.004947340 0.000236443 -0.000210638 -0.017065233 -0.020879005 0.034510728 -0.004971784 0.002819236 0.000409916 -0.005572037 0.002382590 -0.002827256 -0.003056652 -0.004253252 0.006604321 0.003003153 0.006273530 0.004666548 -0.001863441 -0.006127076 -0.004819963 0.003949589 0.003528037 -0.006383774 -0.003095226 -0.006067556 -0.004483963 0.002966573 0.004019288 -0.006549593 0.002392660 0.005139051 0.002984118 -0.003240836 -0.004160543 0.005034936 0.001807571 0.006878588 0.003929654 -0.003380276 -0.003670642 0.006525674 0.001951205 0.002329984 -0.008078253 -0.000872659 -0.003243460 -0.004159542 0.004250485 -0.000183771 0.006586689 -0.000711068 -0.004992031 0.005306316 0.004835526 0.004460884 0.003859063 -0.003957796 0.000378795 -0.005592403 0.004603102 -0.003165076 -0.004549180 -0.000439215 -0.006969776 -0.003967811 0.003946236 0.002974097 -0.006402815 0.006385590 -0.004404521 -0.001317588 0.002586436 0.005398966 0.003181324 -0.003428177 -0.003595878 0.003062889 0.002013055 0.003452545 -0.006831342 -0.003808570 -0.004971009 -0.003830051 -0.005600394 0.004872250 0.000982699 0.001023228 0.006376134 0.003562563 -0.003324051 -0.003193317 0.005604267 -0.007118465 0.002757865 -0.003240619 0.043700453 0.007733248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.806921890659 -699.806932370039 -0.000010479379 -699.806932348925 0.000000021114 -699.806932378402 -0.000000029477 -699.806932383713 -0.000000005311 -699.806932384179 -0.000000000466 -699.806932384205 -0.000000000025 -699.806932384 7 6.960430401578e+02 -3.887206867448e+03 1.361708959220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906308. IVT= 162494 IEndB= 162494 NGot= 2818572288 MDV= 2543775029 LenX= 2543775029 LenY= 2543727932 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797592 -18.752926 -10.020555 -9.946812 -9.908519 -9.908471 -9.897473 -9.890612 -9.888069 -9.886412 -9.885672 -9.884328 -9.883598 -9.883071 -9.881484 -9.877399 -0.998840 -0.921213 -0.741621 -0.731017 -0.714153 -0.684212 -0.662441 -0.642602 -0.621604 -0.586507 -0.562549 -0.542723 -0.521063 -0.512926 -0.508014 -0.480882 -0.440884 -0.429024 -0.422194 -0.411955 -0.403658 -0.396159 -0.387329 -0.375643 -0.374702 -0.368221 -0.365522 -0.357189 -0.355169 -0.342163 -0.334953 -0.324324 -0.319374 -0.313615 -0.309111 -0.306345 -0.305183 -0.291516 -0.288118 -0.283727 -0.281409 -0.276870 -0.275224 -0.274257 -0.270316 -0.259472 -0.249391 -0.217795 -0.040001 0.042705 0.071020 0.083135 0.090566 0.094722 0.096716 0.104594 0.108184 0.120886 0.125051 0.128434 0.134332 0.142124 0.144940 0.148806 0.149567 0.151545 0.157516 0.159981 0.163194 0.167260 0.169160 0.171572 0.178496 0.180298 0.182747 0.184681 0.190324 0.194606 0.195455 0.199005 0.201390 0.205779 0.211389 0.217920 0.224954 0.226933 0.230474 0.236526 0.238894 0.245538 0.253618 0.265573 0.269848 0.270244 0.280668 0.283089 0.300943 0.303121 0.304815 0.311796 0.318374 0.321831 0.324459 0.339208 0.346702 0.350503 0.360566 0.364771 0.369865 0.374396 0.382629 0.394429 0.400106 0.413426 0.423085 0.428962 0.433389 0.443478 0.455124 0.456606 0.478254 0.483683 0.492995 0.494997 0.498418 0.512146 0.520891 0.527762 0.533645 0.551737 0.572993 0.589732 0.615269 0.681924 0.721090 0.750633 0.760691 0.792434 0.825886 0.843073 0.859316 0.877475 0.890307 0.907261 0.921797 0.945145 0.950666 0.956214 0.970223 0.990273 0.993036 1.003484 1.018103 1.020194 1.030700 1.048519 1.059947 1.074827 1.085844 1.086734 1.094176 1.097632 1.119918 1.124769 1.132600 1.151604 1.156891 1.161721 1.173580 1.177102 1.188498 1.196337 1.218448 1.230918 1.251109 1.284526 1.310618 1.331712 1.373348 1.395836 1.419500 1.529982 1.682965 1.752852 22.410624 22.473272 22.504925 22.566250 22.579515 22.599957 22.619381 22.631436 22.652260 22.656227 22.668462 22.673374 22.683389 22.692876 41.520664 41.547610 29.115715 29.117092 15.957086 15.958629 15.955916 15.959001 15.958200 15.958591 15.957905 15.958094 15.958955 15.958201 15.958246 15.957579 15.957011 15.957730 2.483787 2.813864 1.399296 1.350207 1.358748 1.402896 1.415305 1.442347 1.490424 1.469481 1.395556 1.476568 1.497190 1.223855 1.234951 1.522451 1.108841 1.133162 0.967996 1.331869 1.042922 1.448206 1.295106 1.206180 1.074398 1.243715 1.052108 1.147586 1.139470 1.132525 1.307674 1.378623 1.134489 1.277390 1.297311 1.382276 1.388086 1.101365 1.204533 1.419592 1.221988 1.177008 1.117992 1.494082 1.011198 1.512453 2.235927 2.414573 2.280556 1.607673 1.112809 1.185406 1.023369 1.061038 1.069157 1.192323 1.070453 1.093939 1.140050 1.092511 1.172229 1.039260 1.396567 1.143647 1.208748 1.095353 1.083071 1.231106 1.322313 1.283363 0.991731 1.291840 1.257986 1.211843 0.945813 1.099201 1.166540 1.181374 1.271830 1.107043 1.130295 1.129511 1.500100 1.322274 1.395920 1.238679 1.645756 1.509577 1.349877 1.518311 1.542351 1.399202 1.335304 1.377664 1.258486 1.379971 1.363206 1.458134 1.508699 1.452258 1.622461 1.481039 1.488872 1.513476 1.969526 1.573829 1.533168 1.697005 1.777873 1.527517 1.468747 2.317028 1.938122 2.000421 2.068501 1.616837 2.129370 1.909480 2.210267 2.404475 1.989352 1.911776 2.367716 2.369541 2.738773 2.918053 1.876453 2.146013 1.925836 1.436036 2.078749 2.078360 1.719446 2.328507 2.328023 2.014795 2.387383 2.445869 2.686664 2.947492 3.052024 2.768913 2.983028 2.994539 3.053426 2.999349 2.989481 3.052160 2.946152 2.559913 3.054022 2.942278 2.920057 3.027300 2.883746 2.805823 2.623228 2.631594 2.643329 2.703275 2.642632 2.674850 2.664513 2.654481 2.614883 2.623830 2.680874 2.574916 2.691454 2.644623 2.571009 2.679636 2.613291 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H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85929 0.94878 0.90245 1.18934 1.04206 1.18498 0.39761 0.22112 0.39899 1.13254 0.85915 0.97654 0.85496 1.08638 1.23353 1.05569 0.39290 0.42522 0.22922 1.17431 0.81422 0.72340 0.62146 0.87164 0.90234 0.87796 0.07729 0.16698 0.14186 1.17430 0.81421 0.72356 0.62473 0.87072 0.90668 0.87860 0.07461 0.17010 0.13078 1.17431 0.81422 0.72387 0.61873 0.87116 0.90355 0.87683 0.07962 0.16680 0.14146 1.17430 0.81423 0.72388 0.63153 0.85906 0.90938 0.88355 0.07859 0.15760 0.14865 1.17432 0.81424 0.72500 0.61129 0.87069 0.90198 0.87654 0.07620 0.16718 0.13610 1.17435 0.81413 0.72551 0.56161 0.87289 0.86375 0.87422 0.04985 0.06614 0.05618 1.17425 0.81415 0.72458 0.67041 0.88602 0.89887 0.89868 0.13335 0.17087 0.14450 1.17431 0.81427 0.72440 0.61945 0.86103 0.90916 0.88158 0.07359 0.15882 0.13254 1.17444 0.81412 0.74775 0.63045 0.90101 0.82217 0.85209 0.17166 0.07026 0.10917 1.17431 0.81428 0.72451 0.60698 0.86618 0.90336 0.87908 0.07619 0.16532 0.14550 1.17425 0.81432 0.72455 0.69887 0.89585 0.92171 0.88684 0.19710 0.22504 0.17368 1.17468 0.81390 0.80919 0.25636 0.76074 0.79164 0.86936 0.13049 0.07286 0.05487 1.17425 0.81437 0.72397 0.69227 0.89824 0.91533 0.88953 0.19253 0.23366 0.18059 1.17426 0.81436 0.72500 0.68412 0.88574 0.90709 0.90578 0.17329 0.21613 0.21042 0.51350 0.29825 0.51336 0.29603 0.51324 0.29084 0.51430 0.28355 0.51351 0.29584 0.51329 0.29793 0.51214 0.27092 0.51378 0.28163 0.51358 0.29890 0.51351 0.29912 0.51371 0.29496 0.50915 0.26073 0.50751 0.26315 0.51187 0.27562 0.51453 0.29150 0.51404 0.24645 0.51345 0.26303 0.51411 0.29051 0.51414 0.29063 0.51110 0.28054 0.51116 0.27728 0.50863 0.26047 0.51058 0.28015 0.51256 0.26540 0.51073 0.27226 0.51099 0.27960 0.51098 0.27937 0.51137 0.27322 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 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277024 -0.246137 -0.371453 -0.368291 -0.370550 -0.380775 -0.353538 -0.058617 -0.515692 -0.349150 -0.293111 -0.355722 -0.712215 0.265916 -0.714745 -0.696184 0.188246 0.190603 0.195913 0.202148 0.190658 0.188780 0.216944 0.204590 0.187519 0.187364 0.191329 0.230125 0.229336 0.212512 0.193977 0.239502 0.223521 0.195384 0.195233 0.208355 0.211555 0.230899 0.209271 0.222040 0.217008 0.209407 0.209655 0.215411 0.00000 -1.13884112e-01 5.65870097e-01 6.88288960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2895 1.4383 1.7495 2.2832 -100.3618 -101.1175 -107.0021 7.2606 3.0227 -7.5097 2.4653 1.7097 -4.1750 7.2606 3.0227 -7.5097 57.4173 -20.2266 1.2225 5.8084 4.1572 -3.8558 0.7580 4.7985 15.6084 -16.1698 -7307.9851 -1823.7601 -575.1929 189.1433 9.9633 130.9514 -8.5839 29.2577 -5.0119 -1536.4112 -1338.9555 -419.7351 -43.8191 43.0731 66.5019 0 -699.8069324 7.782E-9 9.753E-6 1.8329057,1.2710831,-3.1039888,5.3980967,2.2472921,-5.5832533 C01 [X(C14H28O2)] -0.1138841 0.5658701 0.688289 @ 0.000006158 0.000006107 -0.000009105 -0.000015398 0.000008962 0.000016568 0.000007267 -0.000005852 0.000005999 0.000010335 -0.000008237 -0.000007118 -0.000010381 0.000004876 0.000001586 -0.000019021 0.000011821 -0.000004865 0.000003043 -0.000000853 0.000014336 0.000020081 -0.000005876 -0.000019216 0.000011161 -0.000004992 -0.000028605 -0.000015798 0.000002045 -0.000002782 -0.000024073 -0.000006309 -0.000011751 -0.000002480 0.000002226 0.000005431 -0.000002092 -0.000004590 -0.000007378 0.000011635 -0.000010902 -0.000041223 0.000007609 -0.000003894 0.000005369 0.000002849 -0.000001797 0.000018604 0.000001509 -0.000000959 -0.000005601 0.000002420 -0.000004553 0.000002564 -0.000001408 0.000005755 -0.000003203 -0.000006978 0.000001711 -0.000001780 -0.000000501 0.000007170 0.000005408 -0.000000898 0.000003844 0.000007613 0.000004619 -0.000008390 -0.000010843 0.000003996 -0.000010640 -0.000014369 0.000001525 -0.000004330 0.000012174 0.000001921 0.000000208 0.000002475 -0.000009727 0.000000142 0.000003251 -0.000000077 0.000001332 -0.000011365 -0.000002429 -0.000008406 -0.000018273 0.000008073 -0.000002744 -0.000004518 0.000010402 -0.000002901 0.000001943 -0.000003470 0.000013057 -0.000002328 0.000003328 0.000005232 -0.000008465 -0.000001380 0.000011533 0.000016484 -0.000004504 0.000005808 0.000019226 0.000001521 -0.000002694 -0.000013142 0.000003600 -0.000008194 0.000004812 0.000004627 -0.000005518 -0.000007777 -0.000005432 0.000004768 0.000010222 -0.000005468 0.000008233 0.000005677 0.000002507 -0.000000699 0.000010948 0.000002188 -0.000000353 0.000022122 0.000001559 0.000004068 0.000016462 -0.000002417 0.000004784 0.000024432 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000112255 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22685.inp" -scrdir="/scratch/" chk=000112255-Freq.chk nprocshared=8 mem=21GB #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 000112255 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000149 0.000035 0.069006 0.026078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.618942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.6479537924 216 496 216 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 44 44 44 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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328088 0.000000 4.736602 5.278195 0.000000 3.563254 3.777992 1.544862 0.000000 5.739852 5.982919 1.545748 2.579320 0.000000 2.935379 3.596024 2.574495 1.544794 3.958173 0.000000 7.035338 7.490229 2.583620 3.963855 1.545187 5.158038 0.000000 2.448943 4.254451 6.208137 5.413074 6.970213 5.042370 8.047217 0.000000 2.406642 2.477956 3.967133 2.589421 5.168708 1.552006 6.514810 4.836856 0.000000 2.957882 4.900414 5.342948 4.905789 6.013211 4.754472 6.896955 1.553415 5.035361 0.000000 1.494319 2.753052 5.752423 4.654743 6.505270 4.329920 7.784942 1.536270 3.794985 2.572956 0.000000 8.159355 8.404277 3.966213 5.160650 2.581351 6.503700 1.546250 9.016482 7.750036 7.854223 8.738327 0.000000 2.991441 4.996048 6.985688 6.199656 7.970159 5.464469 8.991882 1.547294 5.164086 2.555674 2.545338 10.103049 0.000000 1.398399 1.253252 4.550134 3.105652 5.507088 2.567130 6.937433 3.746238 1.520776 4.219955 2.457943 8.021986 4.316789 0.000000 3.618237 5.001733 5.031138 4.718459 5.308800 5.054665 6.175262 2.609945 5.457195 1.544110 3.114253 6.893067 3.960914 4.565891 0.000000 9.475072 9.877902 5.161258 6.504562 3.960830 7.735636 2.577640 10.206725 9.076798 8.933631 10.066202 1.544022 11.229320 9.422347 8.011843 0.000000 5.427364 5.917365 1.110355 2.180708 2.181477 2.819374 2.805645 7.062795 4.251215 6.237342 6.589720 4.253941 7.687483 5.137614 6.065406 5.273248 0.000000 4.583324 5.596964 1.110320 2.179535 2.180703 2.785165 2.821995 5.723441 4.252865 4.682566 5.537725 4.258111 6.424821 4.726049 4.490111 5.289309 1.776608 0.000000 4.207984 3.797530 2.181731 1.109673 2.824526 2.183797 4.257399 6.224590 2.802533 5.862539 5.267199 5.293306 7.038238 3.403431 5.583978 6.690937 2.526426 3.096267 0.000000 3.074390 3.282848 2.176703 1.109864 2.789095 2.180988 4.241886 4.670348 2.842018 4.187268 3.887997 5.258984 5.664621 2.768215 3.810183 6.671791 3.093614 2.543629 1.775239 0.000000 6.148447 5.977129 2.181070 2.799594 1.110201 4.252933 2.179484 7.598696 5.278814 6.797218 6.936336 2.812725 8.626957 5.668625 6.062374 4.248696 2.545339 3.096459 2.588647 3.090790 0.000000 5.436018 5.687912 2.179421 2.813977 1.110363 4.239151 2.180162 6.388384 5.295953 5.416132 5.967417 2.805185 7.534893 5.320605 4.500612 4.248566 3.095934 2.527160 3.166746 2.565580 1.775505 0.000000 2.638424 4.005566 2.824336 2.180855 4.249309 1.106526 5.294199 4.386030 2.179092 3.958938 3.987934 6.688730 4.694253 2.830047 4.470690 7.831412 3.183320 2.579479 3.097109 2.519604 4.788069 4.414323 0.000000 3.932109 4.490505 2.793697 2.180656 4.250703 1.108443 5.270673 6.034694 2.170338 5.707402 5.375130 6.687945 6.300122 3.499781 6.061573 7.811572 2.582088 3.082889 2.551692 3.095970 4.467840 4.777850 1.780700 0.000000 6.946541 7.733068 2.809633 4.256968 2.181375 5.269098 1.110327 7.697040 6.699079 6.415769 7.645422 2.180617 8.577838 7.066412 5.763626 2.808041 3.117558 2.591886 4.795426 4.453489 3.096164 2.540887 5.171004 5.426392 0.000000 7.522308 7.949705 2.819147 4.252427 2.181047 5.288670 1.110311 8.732078 6.691964 7.622548 8.426639 2.180107 9.558019 7.336028 7.052671 2.801028 2.584424 3.160129 4.437490 4.777622 2.532148 3.096454 5.503378 5.166262 1.776026 0.000000 3.384420 4.822176 7.061008 6.276997 7.664645 6.049192 8.727763 1.112582 5.784896 2.169921 2.121188 9.566998 2.171843 4.553241 2.820859 10.755663 7.979302 6.592260 7.036844 5.426139 8.275043 6.964684 5.444309 7.074635 8.372976 9.493778 0.000000 3.327829 2.587449 4.281244 2.859796 5.334078 2.200551 6.726274 5.769654 1.103599 6.009009 4.576029 7.876051 6.166340 2.125237 6.272583 9.241398 4.446529 4.807918 2.623848 3.222995 5.212301 5.542029 3.101713 2.523462 7.078859 6.828834 6.646709 0.000000 2.693885 3.134363 4.754040 3.532035 6.081876 2.183487 7.336635 5.002248 1.107188 5.337331 4.103757 8.652066 4.989803 2.142344 6.027399 9.913776 4.907414 4.897827 3.811052 3.842602 6.253339 6.258103 2.493841 2.479067 7.435321 7.439464 5.997018 1.789099 0.000000 2.631590 4.750919 4.564534 4.196692 5.439765 3.884627 6.301414 2.175936 4.356530 1.107288 2.845415 7.416501 2.786643 3.846056 2.181212 8.474074 5.360638 3.846251 5.223053 3.678884 6.252901 5.021973 2.980801 4.754561 5.815352 6.913097 3.081185 5.380609 4.609054 0.000000 3.945499 5.971231 6.121609 5.856824 6.771895 5.653554 7.484157 2.166591 6.009812 1.108387 3.506264 8.419275 2.721997 5.263773 2.175854 9.368392 6.974672 5.329796 6.859760 5.196883 7.638559 6.179040 4.752854 6.529175 6.867513 8.211001 2.499901 7.022352 6.208256 1.776342 0.000000 2.118383 2.615585 5.561259 4.475446 6.071451 4.518390 7.389305 2.210720 4.077463 2.861226 1.104448 8.189111 3.522853 2.664050 2.809699 9.565175 6.492425 5.457038 4.989021 3.538525 6.432144 5.411205 4.331659 5.615639 7.331185 8.115023 2.470535 4.700356 4.633477 3.254143 3.860174 0.000000 2.118180 2.776147 6.669414 5.448378 7.452098 4.995348 8.786214 2.199819 4.149584 3.540276 1.106005 9.734786 2.761813 2.759928 4.140711 11.095458 7.448549 6.527101 5.932864 4.742550 7.794055 6.941522 4.753043 5.982207 8.696484 9.394017 2.502506 4.815477 4.303049 3.840883 4.348874 1.789528 0.000000 8.443723 8.391016 4.250642 5.268489 2.803059 6.683226 2.178213 9.501092 7.818712 8.460336 9.053873 1.109347 10.620733 8.125931 7.477885 2.181756 4.451697 4.788599 5.165800 5.416495 2.577252 3.117317 7.039197 6.826513 3.093901 2.535934 10.051958 7.789222 8.769228 8.024330 9.122198 8.448776 9.989020 0.000000 7.943050 8.195750 4.248860 5.279031 2.809560 6.673440 2.178419 8.567328 7.831819 7.398409 8.340555 1.109307 9.754738 7.891889 6.284749 2.182392 4.783336 4.437573 5.483715 5.141450 3.140177 2.576066 6.787572 7.029690 2.531744 3.093672 9.009225 8.016644 8.772005 7.106411 7.940283 7.708827 9.345203 1.774319 0.000000 3.392438 5.045318 7.792517 6.854303 8.784719 6.056964 9.893770 2.206060 5.487218 3.526263 2.793771 10.991706 1.106209 4.542548 4.799349 12.174822 8.475807 7.326482 7.589081 6.311750 9.357340 8.344372 5.409831 6.881743 9.546156 10.449347 2.514359 6.401636 5.221925 3.815874 3.733151 3.799013 2.551922 11.446077 10.635217 0.000000 3.989923 6.060221 7.571305 6.959193 8.521568 6.259480 9.409046 2.198051 6.128356 2.781293 3.508472 10.502141 1.105414 5.354200 4.221324 11.529132 8.273014 6.883602 7.871354 6.427422 9.270233 8.062765 5.379815 7.051136 8.879093 9.995485 2.531600 7.164933 5.934682 3.110380 2.483573 4.376662 3.780903 11.110320 10.123705 1.788502 0.000000 2.674584 4.840682 6.451091 5.684866 7.591030 4.748149 8.593834 2.193310 4.505165 2.837663 2.822589 9.817660 1.104669 3.949034 4.298678 10.921935 7.033057 5.891562 6.538056 5.331176 8.243260 7.302336 3.934666 5.470731 8.193490 9.050321 3.096523 5.552465 4.191456 2.616164 3.111148 3.859156 3.116930 10.323439 9.587200 1.787667 1.790006 0.000000 4.281163 5.437837 6.030147 5.653989 6.165338 6.032949 7.024288 2.849184 6.276592 2.203507 3.413960 7.580789 4.265805 5.206192 1.106885 8.691645 7.091075 5.547504 6.432503 4.666285 6.853678 5.257810 5.499760 7.073803 6.637260 7.961370 2.609043 7.042931 6.846751 3.110599 2.577833 2.972957 4.279414 8.138326 6.857076 4.960440 4.445438 4.839530 0.000000 3.199597 4.188595 4.364322 3.887460 4.579167 4.410874 5.634708 2.945543 4.764475 2.207951 2.871369 6.340778 4.368681 3.861349 1.105574 7.595650 5.434231 4.040971 4.646623 2.881422 5.206844 3.751106 4.041530 5.456267 5.409186 6.504349 3.278047 5.461744 5.483050 2.522224 3.107264 2.309810 3.910109 6.796358 5.766198 5.110270 4.859950 4.577813 1.788117 0.000000 4.438377 5.863562 4.848143 4.884208 4.983915 5.352869 5.602972 3.557274 6.025720 2.194538 4.148937 6.264496 4.744395 5.341012 1.105472 7.247621 5.864673 4.181060 5.801608 4.084498 5.857841 4.179559 4.720629 6.262502 5.056604 6.514554 3.800710 6.837986 6.616495 2.552081 2.479603 3.860130 5.204013 6.969408 5.637294 5.680128 4.847849 4.976374 1.785629 1.779984 0.000000 9.450503 10.101331 5.320137 6.728020 4.286610 7.853358 2.844587 9.971080 9.252185 8.605181 9.997174 2.198335 10.940756 9.558271 7.732824 1.106482 5.487530 5.214235 7.083624 6.847327 4.815935 4.478512 7.792886 7.960953 2.622498 3.161238 10.505440 9.541796 10.030474 8.159433 8.919798 9.556394 11.063040 3.108374 2.549494 11.934241 11.140029 10.651818 8.412339 7.464241 6.866509 0.000000 9.877163 10.260384 5.321482 6.719211 4.281776 7.861552 2.844587 10.788480 9.240571 9.538962 10.602596 2.197698 11.724006 9.752914 8.735670 1.106452 5.199380 5.518171 6.838159 7.056765 4.466074 4.811438 8.014420 7.781051 3.172508 2.614970 11.417202 9.349697 10.027770 8.975081 9.992779 10.165502 11.614618 2.546968 3.108334 12.666346 12.049133 11.323078 9.491499 8.290109 8.002703 1.785691 0.000000 10.290605 10.572275 6.100267 7.357557 4.779786 8.664632 3.540906 10.950391 9.945809 9.689855 10.791296 2.204475 12.049461 10.210687 8.653118 1.105668 6.265134 6.275062 7.471926 7.443361 4.937795 4.934123 8.793251 8.785822 3.823484 3.818431 11.425151 10.065436 10.828543 9.315106 10.120161 10.210131 11.809985 2.530052 2.530145 12.980253 12.346508 11.804863 9.235607 8.227771 7.885339 1.787441 1.787274 0.000000 C14H28O2 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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,10,7,5,3,4,6,9,11,8,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s6;s8;s1s8;s7;s8;s1s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6491294 0.1844325 0.1574314 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= 11628 NPrTT= 57036 LenC2= 10090 LenP2D= 31397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.326675761438 -699.496488541322 -0.169812779884 -699.642523348604 -0.146034807281 -698.308358892084 1.334164456520 -699.653268539779 -1.344909647695 -699.804071054849 -0.150802515070 -699.806120961745 -0.002049906895 -699.806780938480 -0.000659976735 -699.806827265134 -0.000046326654 -699.806901682960 -0.000074417826 -699.806900178041 0.000001504919 -699.806902209256 -0.000002031215 -699.806902238432 -0.000000029176 -699.806902276868 -0.000000038436 -699.806902280443 -0.000000003575 -699.806902280490 -0.000000000048 -699.806902280464 0.000000000026 -699.806902280 17 6.960431828946e+02 -3.887207126665e+03 1.361709087697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 2818572288 MDV= 2543775525 LenX= 2543775525 LenY= 2543728428 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756534. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.44D+02 3.80D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.41D+01 1.35D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 5.51D-02 2.42D-02. 131 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 7.58D-06 1.87D-04. 48 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 3.35D-10 1.19D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 8.06D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 578 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.022 2.515 156.469 0.077 -0.628 139.715 228.132 -7.474 245.264 -6.293 -11.126 251.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.400S Wed Aug 9 06:38:06 2017 -18.79758 -18.75292 -10.02055 -9.94681 -9.90852 -9.90847 -9.89747 -9.89061 -9.88807 -9.88642 -9.88567 -9.88433 -9.88360 -9.88307 -9.88148 -9.87740 -0.99884 -0.92121 -0.74162 -0.73102 -0.71415 -0.68421 -0.66244 -0.64260 -0.62160 -0.58651 -0.56255 -0.54272 -0.52106 -0.51293 -0.50801 -0.48088 -0.44088 -0.42902 -0.42220 -0.41195 -0.40366 -0.39616 -0.38733 -0.37564 -0.37470 -0.36822 -0.36552 -0.35719 -0.35517 -0.34216 -0.33495 -0.32432 -0.31937 -0.31361 -0.30911 -0.30634 -0.30518 -0.29152 -0.28812 -0.28373 -0.28141 -0.27687 -0.27522 -0.27426 -0.27032 -0.25947 -0.24939 -0.21779 -0.04000 0.04271 0.07102 0.08314 0.09056 0.09472 0.09672 0.10460 0.10819 0.12089 0.12505 0.12844 0.13434 0.14213 0.14494 0.14881 0.14957 0.15155 0.15752 0.15999 0.16319 0.16726 0.16916 0.17157 0.17850 0.18030 0.18275 0.18468 0.19033 0.19461 0.19546 0.19901 0.20139 0.20578 0.21139 0.21792 0.22496 0.22693 0.23048 0.23653 0.23890 0.24554 0.25362 0.26557 0.26985 0.27025 0.28066 0.28309 0.30095 0.30312 0.30482 0.31179 0.31838 0.32183 0.32447 0.33922 0.34670 0.35051 0.36057 0.36478 0.36987 0.37440 0.38263 0.39443 0.40011 0.41344 0.42310 0.42898 0.43340 0.44348 0.45513 0.45661 0.47826 0.48369 0.49300 0.49500 0.49842 0.51215 0.52090 0.52776 0.53366 0.55174 0.57300 0.58976 0.61526 0.68194 0.72109 0.75064 0.76073 0.79245 0.82589 0.84307 0.85932 0.87748 0.89032 0.90726 0.92180 0.94515 0.95066 0.95621 0.97022 0.99027 0.99303 1.00348 1.01810 1.02019 1.03070 1.04852 1.05995 1.07483 1.08584 1.08673 1.09417 1.09763 1.11992 1.12477 1.13260 1.15160 1.15689 1.16172 1.17358 1.17710 1.18849 1.19634 1.21845 1.23091 1.25111 1.28453 1.31061 1.33171 1.37334 1.39584 1.41950 1.52999 1.68296 1.75286 22.41063 22.47327 22.50492 22.56625 22.57952 22.59996 22.61938 22.63143 22.65226 22.65623 22.66846 22.67337 22.68339 22.69287 41.52067 41.54761 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 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277083 -0.246180 -0.371454 -0.368428 -0.370563 -0.380519 -0.353516 -0.058529 -0.515699 -0.349218 -0.293061 -0.355754 -0.712212 0.265997 -0.714733 -0.696174 0.188250 0.190605 0.195925 0.202182 0.190663 0.188784 0.216866 0.204548 0.187518 0.187359 0.191311 0.230118 0.229325 0.212516 0.193988 0.239474 0.223494 0.195391 0.195239 0.208341 0.211554 0.230891 0.209266 0.222030 0.217009 0.209408 0.209655 0.215413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.277083 -0.246180 0.007401 0.029679 0.008885 0.040895 0.021361 0.132783 -0.056255 0.057285 0.169908 0.034876 -0.061425 0.265997 -0.066427 -0.061698 0.00000 1.39877200e-01 5.40760525e-01 -7.03445534e-01 1.77021633e+02 2.51502411e+00 1.56469198e+02 7.73218055e-02 -6.27567515e-01 1.39714913e+02 -8.3684 -3.6921 -0.0003 0.0003 0.0005 7.3173 8.8007 21.2160 28.4294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0122 20.0085 28.0878 35.8153 42.1278 52.3598 73.4248 93.8956 99.9024 109.0113 127.7490 145.8689 164.1525 186.0603 200.2162 212.5951 224.3776 227.6093 234.7532 274.1479 288.6066 331.3677 361.4824 398.6176 439.1440 454.1777 474.8744 549.1367 573.1765 651.7666 719.2644 728.5769 755.2136 767.7676 788.9297 816.4329 837.9045 859.7504 884.0048 890.7842 906.1733 927.7268 948.7217 965.4725 975.5229 998.1735 1018.2130 1023.5177 1038.5273 1049.7177 1052.5293 1069.7795 1079.6825 1100.0133 1112.4740 1116.9129 1130.6983 1173.1974 1182.5157 1192.3314 1208.0287 1220.4082 1235.0067 1237.0754 1261.1576 1268.7411 1276.7483 1280.5232 1288.9860 1289.3491 1293.0861 1315.8346 1318.9863 1338.3303 1344.5438 1348.0922 1353.5172 1357.0814 1362.4594 1387.6222 1389.8419 1391.7685 1445.0149 1456.5766 1459.3607 1462.0670 1465.8382 1466.1716 1467.6232 1474.5062 1475.6540 1476.9573 1479.5868 1482.3624 1484.0430 1487.8283 1490.9481 1634.4473 2949.0243 2949.1995 2954.6076 2955.0381 2960.8465 2967.7834 2971.1267 2972.6176 2978.1715 2982.4563 2982.5636 2983.9826 2991.8910 3002.5064 3004.6421 3008.2892 3020.2053 3032.8594 3035.5789 3050.1527 3066.7522 3067.9627 3068.9665 3070.3468 3071.2805 3074.0280 3080.7005 3084.8297 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