Gaussian 09 GINC-KIMIK2020 CBGUSER 000222564 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13081.inp" -scrdir="/scratch/" chk=000222564.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222564 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 33 3 4 5 6 7 14 9 15 16 10 17 18 11 19 20 8 21 22 12 13 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 1.4484 0.9808 1.5652 1.555 1.551 1.5519 1.5332 1.1165 1.5259 1.1087 1.1093 1.5252 1.1084 1.1088 1.5247 1.1095 1.1129 1.5439 1.1097 1.1053 1.5344 1.5346 1.1209 1.0968 1.0962 1.0967 1.0954 1.0945 1.1016 1.0966 1.096 1.0966 1.0952 1.0953 1.0945 1.0945 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 15 2 2 2 10 10 17 2 2 2 11 11 19 3 3 3 8 8 21 7 7 7 12 12 13 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 8 8 8 34 34 35 8 8 8 37 37 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 4 5 6 5 6 6 2 7 14 7 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 12 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 110.9145 108.5549 112.0876 107.4843 106.9232 110.4439 111.3354 112.4109 104.0013 105.157 114.6299 109.2492 110.9191 115.0816 108.6204 109.0307 108.9909 109.0225 105.6807 115.1992 109.1069 108.8315 108.862 109.0057 105.3842 114.8006 109.0025 108.6828 108.9879 109.2751 105.7017 112.0993 108.4694 110.2873 109.0208 110.2648 106.5166 111.4431 110.0406 107.7657 110.3645 108.6397 108.4932 111.8884 110.8275 111.7722 107.1889 107.6357 107.2869 110.9514 112.0841 111.2601 107.377 107.2871 107.6547 111.5769 110.9772 111.8219 107.4142 107.4408 107.3815 111.1078 111.2844 111.7603 107.314 107.4232 107.7371 111.8207 111.3059 111.1428 107.6682 107.4059 107.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 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 2 7 14 1 7 14 1 7 14 1 7 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 13 23 12 13 23 12 13 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 32.3428 156.9144 -86.4194 -174.796 66.7162 -58.4634 67.3265 -51.1613 -176.3409 -55.3225 -173.8102 61.0102 58.8579 -178.6731 -63.9702 179.9707 -57.5602 57.1426 -58.7454 63.7237 178.4265 -61.4048 61.3556 175.8609 179.7507 -57.4889 57.0164 59.033 -178.2065 -63.7013 177.7546 -59.6833 55.0628 -63.9852 58.5768 173.3229 54.6424 177.2045 -68.0494 72.009 -48.4202 -164.717 -164.8593 74.7114 -41.5854 -40.5603 -160.9895 82.7137 -63.9839 176.4397 56.8164 173.746 54.1696 -65.4537 58.8486 -60.7278 179.6489 176.1879 -63.7807 56.8204 53.2969 173.3283 -66.0707 -61.1709 58.8605 179.4616 58.4341 178.1894 -61.9327 -64.1358 55.6195 175.4974 -179.1934 -59.4381 60.4398 72.0414 -165.1907 -47.0644 -167.85 -45.0821 73.0442 -51.2452 71.5226 -170.351 -179.581 -60.0597 60.4404 57.8369 177.3583 -62.1416 -60.9971 58.5243 179.0244 -60.3818 60.0868 179.5967 63.0185 -176.513 -57.003 -178.0583 -57.5897 61.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 8145 LenP2D= 27105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00215 0.00238 0.00276 0.00297 0.00313 0.00388 0.00411 0.00450 0.00531 0.00575 0.00724 0.03090 0.03173 0.03344 0.03515 0.03524 0.04054 0.04657 0.04683 0.04738 0.04753 0.04800 0.04846 0.05053 0.05194 0.05310 0.05348 0.05415 0.05442 0.05490 0.05501 0.05512 0.05604 0.05620 0.05639 0.06236 0.06377 0.08208 0.08446 0.08871 0.09160 0.09293 0.11830 0.12412 0.12806 0.12879 0.14858 0.15047 0.15706 0.15819 0.15929 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16010 0.16027 0.16051 0.16088 0.16121 0.16387 0.16594 0.16624 0.16996 0.18902 0.21431 0.21942 0.23024 0.23594 0.24762 0.27295 0.28041 0.28649 0.28990 0.29003 0.29231 0.29545 0.29643 0.30305 0.30933 0.31237 0.31599 0.32427 0.32448 0.32712 0.32731 0.32800 0.32858 0.32969 0.33058 0.33355 0.33699 0.34048 0.34093 0.34112 0.34135 0.34167 0.34195 0.34203 0.34211 0.34226 0.34261 0.34282 0.34304 0.34352 0.35745 0.36876 0.51446 RFO step: Lambda=-3.72036026D-08. 1 2 0.00088569 0.00000043 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.81118 1.87032 2.98203 2.96769 2.95774 2.95606 2.90890 2.10112 2.92219 2.09353 2.09457 2.92130 2.09399 2.09701 2.91918 2.10011 2.09324 2.93466 2.09239 2.09467 2.92575 2.92289 2.09375 2.08820 2.08989 2.08910 2.09091 2.09009 2.08330 2.08749 2.08968 2.08834 2.09011 2.08986 2.09398 2.09408 2.09005 2.09033 1.89982 1.89760 1.96331 1.88156 1.85555 1.92800 1.93787 1.97394 1.81962 1.87681 2.01858 1.85983 1.91099 2.05461 1.87522 1.89480 1.89179 1.89792 1.83759 2.04969 1.88428 1.88445 1.89972 1.89749 1.83670 2.02782 1.90144 1.89452 1.89566 1.87965 1.85748 1.99167 1.87911 1.92047 1.89851 1.90022 1.86988 1.95685 1.92198 1.86894 1.92456 1.89566 1.89384 1.96229 1.91936 1.95461 1.86895 1.88104 1.87338 1.92010 1.95015 1.94469 1.87073 1.89812 1.87759 1.95665 1.92544 1.94728 1.87412 1.88194 1.87488 1.93499 1.95683 1.93143 1.87390 1.88046 1.88326 1.93467 1.94046 1.94173 1.88173 1.87911 1.88358 1.13284 -2.94349 -0.91562 -2.95189 1.23474 -0.89349 1.28096 -0.81559 -2.94382 -0.86138 -2.95793 1.19702 1.05680 -3.08670 -1.10762 -3.10868 -0.96900 1.01008 -1.00457 1.13511 3.11419 -1.15647 0.99781 2.97529 3.05162 -1.07729 0.90019 0.95389 3.10816 -1.19754 -3.01262 -0.86563 1.15024 -0.94146 1.20554 -3.06178 1.11270 -3.02349 -1.00763 1.19653 -0.91256 -2.94484 -2.90803 1.26607 -0.76621 -0.80735 -2.91643 1.33447 -1.14769 3.05474 0.97336 3.00427 0.92352 -1.15786 1.01517 -1.06558 3.13622 3.07235 -1.13514 0.96581 0.92592 3.00162 -1.18062 -1.06605 1.00965 3.11060 1.11142 -3.08403 -1.00146 -1.03859 1.04914 3.13171 -3.04356 -0.95583 1.12674 1.23430 -2.89912 -0.84325 -2.95063 -0.80086 1.25501 -0.91851 1.23125 -2.99606 -3.12234 -1.02825 1.07531 1.01253 3.10662 -1.07301 -1.06059 1.03350 3.13706 -1.05439 1.03847 3.13840 1.11415 -3.07618 -0.97625 -3.09481 -1.00195 1.09798 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 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0.00106 0.00109 0.00102 0.00062 0.00062 0.00059 0.00060 0.00061 0.00058 0.00064 0.00065 0.00062 -0.00011 -0.00007 -0.00012 -0.00005 -0.00001 -0.00006 -0.00006 -0.00002 -0.00007 0.00020 -0.00004 -0.00004 0.00007 0.00001 -0.00012 -0.00012 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00014 0.00002 -0.00009 0.00012 -0.00004 0.00006 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00010 0.00007 -0.00019 0.00011 0.00004 0.00007 0.00007 -0.00012 -0.00012 -0.00007 -0.00002 -0.00005 0.00014 0.00015 0.00012 0.00002 -0.00005 -0.00006 -0.00002 -0.00002 -0.00005 -0.00002 0.00001 -0.00011 0.00015 0.00004 0.00011 0.00022 -0.00008 -0.00009 -0.00006 -0.00010 0.00004 -0.00002 0.00002 0.00005 -0.00003 -0.00007 0.00006 0.00000 -0.00008 0.00001 -0.00003 0.00003 -0.00007 0.00006 0.00011 0.00006 -0.00001 -0.00015 -0.00012 -0.00010 0.00003 0.00011 0.00008 0.00001 0.00002 -0.00008 0.00003 0.00004 0.00000 -0.00001 0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00090 0.00095 0.00089 -0.00017 -0.00023 -0.00018 -0.00016 -0.00022 -0.00017 -0.00027 -0.00033 -0.00028 0.00040 0.00020 0.00033 0.00041 0.00020 0.00033 0.00042 0.00022 0.00035 0.00072 0.00074 0.00071 0.00070 0.00073 0.00069 0.00080 0.00083 0.00079 -0.00003 -0.00024 -0.00020 -0.00005 -0.00026 -0.00022 -0.00009 -0.00030 -0.00026 -0.00053 -0.00063 -0.00059 -0.00064 -0.00074 -0.00070 -0.00058 -0.00069 -0.00065 0.00082 0.00077 0.00078 0.00104 0.00099 0.00100 0.00082 0.00077 0.00078 0.00059 0.00065 0.00057 0.00052 0.00059 0.00051 0.00059 0.00066 0.00057 0.00119 0.00119 0.00116 0.00135 0.00135 0.00132 0.00129 0.00128 0.00125 0.00093 0.00101 0.00093 0.00121 0.00129 0.00121 0.00101 0.00109 0.00101 0.00072 0.00073 0.00068 0.00068 0.00070 0.00065 0.00075 0.00076 0.00072 -0.00013 -0.00008 -0.00015 -0.00006 -0.00001 -0.00008 -0.00011 -0.00005 -0.00013 2.81138 1.87028 2.98199 2.96776 2.95775 2.95593 2.90878 2.10113 2.92218 2.09354 2.09456 2.92125 2.09402 2.09702 2.91932 2.10013 2.09316 2.93477 2.09234 2.09473 2.92577 2.92286 2.09375 2.08823 2.08990 2.08913 2.09092 2.09011 2.08332 2.08750 2.08967 2.08836 2.09012 2.08986 2.09398 2.09409 2.09007 2.09036 1.89980 1.89762 1.96331 1.88159 1.85554 1.92790 1.93794 1.97375 1.81973 1.87685 2.01865 1.85990 1.91088 2.05449 1.87516 1.89478 1.89174 1.89806 1.83774 2.04981 1.88430 1.88440 1.89966 1.89747 1.83668 2.02776 1.90142 1.89454 1.89555 1.87980 1.85752 1.99178 1.87933 1.92039 1.89842 1.90016 1.86979 1.95689 1.92195 1.86896 1.92461 1.89563 1.89377 1.96235 1.91936 1.95453 1.86895 1.88102 1.87341 1.92003 1.95021 1.94480 1.87079 1.89811 1.87744 1.95653 1.92534 1.94732 1.87423 1.88201 1.87489 1.93501 1.95676 1.93146 1.87393 1.88046 1.88325 1.93472 1.94043 1.94174 1.88176 1.87910 1.88353 1.13374 -2.94254 -0.91473 -2.95206 1.23452 -0.89367 1.28080 -0.81580 -2.94399 -0.86165 -2.95825 1.19675 1.05720 -3.08651 -1.10730 -3.10827 -0.96880 1.01041 -1.00415 1.13533 3.11454 -1.15575 0.99855 2.97599 3.05232 -1.07656 0.90088 0.95469 3.10899 -1.19675 -3.01265 -0.86586 1.15004 -0.94150 1.20528 -3.06200 1.11261 -3.02379 -1.00789 1.19600 -0.91319 -2.94544 -2.90867 1.26533 -0.76692 -0.80793 -2.91711 1.33382 -1.14687 3.05551 0.97414 3.00531 0.92451 -1.15687 1.01599 -1.06481 3.13700 3.07293 -1.13449 0.96638 0.92644 3.00221 -1.18011 -1.06546 1.01030 3.11117 1.11261 -3.08285 -1.00031 -1.03724 1.05049 3.13303 -3.04227 -0.95455 1.12800 1.23523 -2.89811 -0.84232 -2.94942 -0.79958 1.25621 -0.91751 1.23234 -2.99506 -3.12162 -1.02752 1.07599 1.01321 3.10732 -1.07236 -1.05984 1.03427 3.13777 -1.05452 1.03838 3.13824 1.11408 -3.07619 -0.97633 -3.09491 -1.00201 1.09785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003990 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 33 3 4 5 6 7 14 9 15 16 10 17 18 11 19 20 8 21 22 12 13 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 1.4876 0.9897 1.578 1.5704 1.5652 1.5643 1.5393 1.1119 1.5464 1.1078 1.1084 1.5459 1.1081 1.1097 1.5448 1.1113 1.1077 1.553 1.1072 1.1085 1.5482 1.5467 1.108 1.105 1.1059 1.1055 1.1065 1.106 1.1024 1.1047 1.1058 1.1051 1.106 1.1059 1.1081 1.1081 1.106 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 15 2 2 2 10 10 17 2 2 2 11 11 19 3 3 3 8 8 21 7 7 7 12 12 13 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 8 8 8 34 34 35 8 8 8 37 37 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 4 5 6 5 6 6 2 7 14 7 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 12 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 108.8517 108.7244 112.4893 107.8056 106.3155 110.4664 111.0318 113.0982 104.2565 107.5332 115.6559 106.5605 109.4918 117.7205 107.4424 108.5638 108.3915 108.7428 105.2863 117.4388 107.9614 107.971 108.8459 108.7183 105.2354 116.1853 108.9445 108.5482 108.6133 107.6962 106.4258 114.1144 107.6651 110.0348 108.7768 108.8748 107.1365 112.119 110.1211 107.0823 110.269 108.6134 108.5089 112.4307 109.9711 111.9909 107.0828 107.7758 107.3368 110.0135 111.7352 111.4228 107.1851 108.7544 107.578 112.1079 110.3196 111.5711 107.3792 107.8271 107.4225 110.8666 112.1184 110.6631 107.3664 107.7424 107.9028 110.8486 111.1799 111.253 107.8154 107.6653 107.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 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 2 7 14 1 7 14 1 7 14 1 7 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 8 21 22 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 13 23 12 13 23 12 13 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 64.9071 -168.6498 -52.4614 -169.1311 70.7456 -51.1933 73.3937 -46.7296 -168.6685 -49.3533 -169.4766 68.5844 60.5503 -176.855 -63.4622 -178.1141 -55.5194 57.8734 -57.5577 65.037 178.4298 -66.2608 57.1701 170.4714 174.8447 -61.7244 51.5769 54.6538 178.0847 -68.614 -172.6105 -49.5967 65.9036 -53.9414 69.0724 -175.4273 63.7531 -173.2331 -57.7328 68.5559 -52.2856 -168.727 -166.618 72.5405 -43.9008 -46.2575 -167.099 76.4596 -65.7575 175.024 55.7696 172.1322 52.9137 -66.3407 58.1652 -61.0533 179.6924 176.0325 -65.0387 55.3367 53.0512 171.98 -67.6446 -61.0802 57.8486 178.224 63.6798 -176.7022 -57.3795 -59.5068 60.1113 179.434 -174.3832 -54.7651 64.5576 70.7203 -166.1071 -48.3144 -169.0587 -45.8862 71.9066 -52.627 70.5456 -171.6617 -178.897 -58.9145 61.6105 58.0138 177.9963 -61.4787 -60.7673 59.2153 179.7402 -60.412 59.4998 179.8169 63.8358 -176.2524 -55.9352 -177.3194 -57.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.505260 0.000000 1.448381 1.565223 0.000000 3.836809 1.554963 2.533142 0.000000 3.109345 1.550973 2.584787 2.495490 0.000000 2.898953 1.551898 2.513545 2.551876 2.562290 0.000000 2.350085 2.607815 1.533158 3.126614 3.043847 3.919985 0.000000 2.975363 3.956316 2.552494 4.376375 4.559079 5.059029 1.543900 0.000000 4.360961 2.599589 3.046312 1.525889 3.905477 3.076995 3.760097 4.593978 0.000000 2.928995 2.597293 3.141654 3.906609 1.525164 3.096148 3.623334 4.956895 5.181331 0.000000 4.324147 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5.131542 1.552954 0.000000 4.458430 2.667715 3.148812 1.546354 3.961097 3.148982 3.931767 4.812290 0.000000 3.173283 2.658834 3.270845 3.957798 1.545884 3.123428 3.712870 5.073508 5.295383 0.000000 4.409781 2.639298 3.969182 3.081835 3.185535 1.544764 5.259777 6.548447 3.641162 3.769101 0.000000 3.922081 4.536488 3.216318 4.584933 5.445944 5.554311 2.572807 1.548240 4.425498 6.198816 6.902496 0.000000 4.240660 5.179655 3.925604 5.582035 5.393751 6.437735 2.540992 1.546729 6.068024 5.766586 7.793987 2.539410 0.000000 2.108508 2.174072 1.111865 2.667717 3.530958 2.797727 2.178975 2.743951 2.654827 4.304530 4.191049 2.809524 4.240320 0.000000 4.712209 2.176372 3.508363 1.107849 2.657407 2.820879 4.175771 5.532893 2.167845 4.105999 2.739105 5.680543 6.551424 3.702380 0.000000 4.228577 2.191604 2.799762 1.108398 2.695466 3.525996 2.876517 4.124660 2.172838 4.193299 4.099301 4.244911 4.988441 3.018531 1.761631 0.000000 3.596786 2.178827 2.805894 2.718621 1.108090 3.523016 2.656591 4.179960 4.194955 2.173542 4.192026 5.089537 4.732711 3.742353 2.993053 2.431784 0.000000 4.242856 2.180124 3.547039 2.631527 1.109691 2.866655 4.044855 5.592553 4.108492 2.173063 2.895474 6.322860 6.375882 4.320663 2.297987 2.900958 1.762254 0.000000 3.019878 2.193350 2.666751 2.878614 3.531719 1.111328 4.180850 5.106115 2.879087 4.114625 2.171921 5.271287 6.546467 2.476496 3.305384 3.869246 4.347004 3.881375 0.000000 2.571564 2.185483 2.797831 3.525321 2.782304 1.107697 4.169974 5.277169 4.188928 2.729216 2.157210 5.921217 6.527131 3.249162 3.789308 4.350656 3.779140 3.220336 1.777143 0.000000 2.521087 2.963458 2.151724 3.795269 2.830097 4.248170 1.107244 2.178213 4.782393 3.128106 5.492001 3.510035 2.655046 3.068137 4.590717 3.437404 2.319003 3.874730 4.695031 4.252016 0.000000 3.366200 2.783001 2.183411 2.813332 3.117140 4.273159 1.108452 2.180383 3.574106 4.120489 5.375982 2.748368 2.857614 2.629897 3.726447 2.141528 2.483362 3.905763 4.538474 4.711483 1.782671 0.000000 2.569354 4.269571 2.720870 5.024234 4.893081 5.122174 2.156409 1.107965 5.308464 5.099817 6.628603 2.172481 2.169795 2.858277 6.063594 4.864688 4.674743 5.957739 5.027206 5.072368 2.554489 3.069864 0.000000 4.197714 3.015250 2.907456 2.217273 4.394303 3.620735 3.531845 4.092323 1.105026 5.631618 4.440698 3.471534 5.391614 2.142130 3.105922 2.532912 4.496511 4.775860 3.176558 4.525870 4.532423 3.255944 4.588007 0.000000 5.525153 3.597068 4.158732 2.186884 4.692748 4.116046 4.730165 5.567744 1.105922 6.128934 4.330454 5.028845 6.697050 3.682827 2.457035 2.515046 4.807249 4.663789 3.894078 5.191872 5.577738 4.164177 6.184925 1.778236 0.000000 4.583405 2.936101 3.517119 2.212156 4.328586 2.824527 4.610409 5.466097 1.105507 5.502371 3.144050 5.100496 6.836807 2.944308 2.574194 3.109720 4.802812 4.410411 2.311824 3.872533 5.415510 4.451040 5.778643 1.785813 1.781531 0.000000 4.158219 3.590555 4.221077 4.695386 2.187419 4.149564 4.381814 5.732055 6.137318 1.106464 4.583519 6.942222 6.183838 5.288031 4.712136 4.767087 2.465706 2.515982 5.178618 3.784629 3.619748 4.669073 5.828770 6.513674 6.875038 6.423035 0.000000 3.480606 2.990869 3.763329 4.336577 2.208932 2.870790 4.529898 5.844248 5.549116 1.106027 3.280799 6.882523 6.681628 4.669717 4.353120 4.807396 3.104976 2.520775 3.883918 2.253861 4.073158 4.988691 5.746828 5.976987 6.412947 5.539173 1.780650 0.000000 2.483342 2.913574 2.954336 4.347335 2.202285 3.428483 3.270155 4.419123 5.546853 1.102437 4.412015 5.675872 5.079464 4.019070 4.739429 4.517423 2.579564 3.102495 4.233516 2.877924 2.577976 3.931458 4.284549 5.673688 6.468530 5.776790 1.795548 1.781894 0.000000 5.047490 2.961515 4.324009 2.807389 3.655689 2.211560 5.534419 6.802429 3.106758 4.558481 1.104654 6.948514 8.055770 4.365503 2.271570 3.843949 4.504673 3.227816 2.534357 3.096430 5.912321 5.457748 7.016122 4.062849 3.576953 2.570018 5.321404 4.232183 5.225747 0.000000 4.923802 3.579350 4.727466 4.109293 4.149250 2.189862 6.121988 7.317087 4.446565 4.462860 1.105811 7.649051 8.623160 4.859751 3.800218 5.159517 5.202207 3.896063 2.512046 2.461432 6.347262 6.344780 7.268344 5.186954 5.134667 3.740196 5.280426 3.756657 5.033186 1.781239 0.000000 4.770969 2.906539 4.367976 3.410994 2.866578 2.205180 5.472698 6.885728 4.315403 3.311161 1.105104 7.411986 7.985354 4.818035 2.868894 4.260835 3.882635 2.307616 3.105906 2.543984 5.509579 5.539360 7.012853 5.154826 4.921859 4.019959 3.921341 2.784266 4.162499 1.785771 1.782096 0.000000 0.989730 2.778287 2.035689 4.118114 3.649336 2.561070 3.259442 3.823042 4.490122 3.542215 4.045820 4.506851 5.147483 2.319695 4.851566 4.670085 4.232933 4.523998 2.481998 2.107581 3.481385 4.150535 3.306059 4.296845 5.593234 4.372665 4.601556 3.546165 2.993555 4.740109 4.366329 4.550890 0.000000 4.668682 5.589740 4.193093 5.677554 6.490065 6.524922 3.535030 2.200060 5.417701 7.139103 7.911616 1.106037 2.779451 3.746193 6.775300 5.340199 6.121838 7.399039 6.165623 6.821871 4.352450 3.779865 2.526187 4.401966 5.981754 6.033895 7.870148 7.814738 6.519814 7.974956 8.603335 8.454193 5.212593 0.000000 3.656955 4.177121 2.921121 4.200448 5.345140 4.958760 2.845463 2.215726 3.770417 6.144135 6.287502 1.105907 3.518306 2.174305 5.299193 4.110624 5.197672 6.165710 4.498147 5.391765 3.887591 3.083782 2.534838 2.745773 4.449182 4.284962 7.009151 6.678358 5.687124 6.293931 6.949106 6.928586 4.023942 1.782284 0.000000 4.640157 4.707960 3.652934 4.419799 5.531421 5.882651 2.845491 2.199014 4.251596 6.484921 7.089080 1.108087 2.805288 3.291238 5.456655 3.877215 5.036159 6.292054 5.671099 6.394389 3.787088 2.567287 3.100346 3.351262 4.638595 5.096946 7.145357 7.237612 6.105194 6.995915 7.928562 7.544523 5.259443 1.788334 1.790054 0.000000 4.906018 5.329779 4.295675 5.462097 5.450150 6.730721 2.799072 2.200083 5.983380 6.028382 7.966472 2.827235 1.108141 4.603942 6.367237 4.687538 4.632766 6.318560 6.895793 6.956896 2.956404 2.671005 3.099539 5.366754 6.454452 6.877052 6.351533 7.011326 5.506995 8.112476 8.882008 8.102046 5.822036 3.176692 3.850756 2.640030 0.000000 4.211008 5.316038 4.152115 5.937605 5.258738 6.545529 2.795799 2.202673 6.638219 5.367633 7.884675 3.510825 1.106008 4.700291 6.828339 5.375889 4.589581 6.268220 6.795799 6.480793 2.451285 3.262140 2.506230 6.080902 7.329803 7.361851 5.653912 6.312846 4.604864 8.268361 8.696175 7.955858 5.167690 3.786038 4.382665 3.835985 1.789186 0.000000 4.959558 6.131495 4.770502 6.510659 6.451637 7.305715 3.515041 2.203706 6.827743 6.777756 8.712286 2.768633 1.106154 4.923266 7.521028 5.943639 5.828217 7.447836 7.301667 7.371683 3.701299 3.853470 2.543127 6.035232 7.437213 7.565532 7.217576 7.652318 6.021438 8.965101 9.494957 8.971444 5.798030 2.548841 3.791897 3.123601 1.787594 1.788783 0.000000 1.0575273 0.4712748 0.3970328 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= 179 179 179 179 179 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 8122 LenP2D= 26890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.91D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.888092972408 -547.013700177169 -0.125607204762 -547.316097941229 -0.302397764060 -547.317918889637 -0.001820948408 -547.321816806010 -0.003897916373 -547.321904448432 -0.000087642422 -547.321910727688 -0.000006279256 -547.321935783866 -0.000025056178 -547.321936777819 -0.000000993953 -547.321936761802 0.000000016017 -547.321936873948 -0.000000112146 -547.321936875457 -0.000000001510 -547.321936875760 -0.000000000303 -547.321936875765 -0.000000000005 -547.321936875760 0.000000000005 -547.321936876 15 5.447884977778e+02 -3.131547866589e+03 1.109378677373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21259146e-01 -3.82893829e-01 -1.51173942e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011029434 0.018069934 0.013206093 0.003242719 -0.004869905 -0.002651143 -0.000699970 -0.004569225 -0.004068357 -0.002215955 0.000409077 -0.004395851 0.000281593 -0.001215621 -0.004358927 0.002860746 -0.001003097 0.003851034 0.001089583 -0.000048213 -0.000451987 0.001161493 0.005160528 0.002736860 0.001161634 -0.005935974 0.000504608 0.005663998 0.009157043 0.000025791 -0.004716420 0.001506041 0.000601792 0.000175787 0.000519254 0.004078603 0.001582072 0.002234449 0.003341693 -0.002078471 -0.001726773 -0.007384244 0.000641507 0.000762884 -0.000376743 -0.001905399 0.000434624 0.000417949 0.000034926 -0.001194923 0.000700032 0.000705909 -0.001277002 -0.000358929 0.001051174 0.002175604 0.000360609 -0.006171573 -0.001735744 0.000226240 -0.001386122 -0.001500623 0.002115994 0.002871516 -0.002162531 -0.000401118 -0.000810009 -0.003406502 -0.006762191 0.004156024 -0.001092420 0.001590258 -0.000648027 -0.005118272 -0.003495412 -0.003325981 -0.001787820 0.003799504 -0.002981326 0.004189627 -0.005600946 -0.006215393 0.001386164 0.004720309 -0.000239141 0.000568529 -0.000835484 -0.000897976 -0.004607331 -0.002481469 -0.003968528 -0.000359523 0.004734070 -0.001796189 0.003997678 -0.002315701 -0.003852100 -0.000431217 0.004509543 0.006236381 -0.000696360 0.003467351 -0.004004486 -0.003489447 0.004369072 -0.000360544 -0.003384282 -0.007978247 -0.001019389 -0.004589800 -0.007265305 -0.001447600 0.006890412 -0.001239617 0.006794103 -0.001259242 0.003064265 0.018069934 0.004043090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.330914510288 -547.330961969350 -0.000047459063 -547.331158379788 -0.000196410438 -547.331159179749 -0.000000799961 -547.331159418565 -0.000000238816 -547.331159546776 -0.000000128211 -547.331159548012 -0.000000001236 -547.331159548259 -0.000000000247 -547.331159548273 -0.000000000014 -547.331159548274 -0.000000000001 -547.331159548 10 5.442413038212e+02 -3.102853594214e+03 1.095468347938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85944 0.94253 0.93209 1.23109 1.14612 1.05631 0.45424 0.41864 0.28786 1.17442 0.81394 0.72129 0.52211 0.84619 0.85601 0.84925 -0.04769 -0.08349 -0.13438 1.17450 0.81390 0.73420 0.64730 0.90137 0.80219 0.81683 0.07609 0.09386 0.12036 1.17430 0.81418 0.72017 0.66087 0.92182 0.84825 0.88097 0.18905 0.05952 0.16929 1.17430 0.81416 0.72031 0.66748 0.91817 0.85618 0.87817 0.16263 0.05749 0.18563 1.17429 0.81418 0.71798 0.67484 0.85646 0.91795 0.88026 0.08882 0.19735 0.17951 1.17429 0.81409 0.72460 0.64363 0.86054 0.92372 0.88087 0.05132 0.20760 0.15272 1.17434 0.81414 0.72285 0.55659 0.84727 0.86020 0.89847 0.01590 0.03087 0.11028 1.17424 0.81433 0.72132 0.70307 0.91771 0.88197 0.90618 0.23931 0.17021 0.20890 1.17423 0.81434 0.72117 0.70538 0.92780 0.86565 0.91472 0.26075 0.15001 0.20524 1.17424 0.81432 0.72149 0.70720 0.87042 0.91936 0.91573 0.15264 0.24516 0.22381 1.17427 0.81432 0.72558 0.69277 0.91309 0.87252 0.91213 0.23541 0.14833 0.23189 1.17428 0.81429 0.72497 0.69896 0.89216 0.90965 0.89567 0.19184 0.22876 0.19485 0.52049 0.27949 0.51519 0.27846 0.51535 0.28577 0.51668 0.26894 0.51511 0.29737 0.51504 0.28194 0.51553 0.27060 0.51243 0.26819 0.51379 0.29252 0.51421 0.24964 0.51295 0.26770 0.51053 0.27298 0.51245 0.26356 0.51136 0.28571 0.51302 0.27882 0.50816 0.22949 0.51276 0.26273 0.51084 0.27497 0.51181 0.26130 0.49094 0.17150 0.51115 0.27491 0.51354 0.27710 0.51022 0.28814 0.51054 0.28898 0.51161 0.27021 0.51150 0.27734 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460685 0.482345 -0.180599 -0.438428 -0.434522 -0.501642 -0.433382 -0.030910 -0.737242 -0.739283 -0.744368 -0.720310 -0.725424 0.200021 0.206353 0.198878 0.214379 0.187521 0.203015 0.213877 0.219380 0.193689 0.236147 0.219353 0.216497 0.223986 0.202929 0.208157 0.262350 0.224513 0.214189 0.226894 0.337552 0.213944 0.209367 0.201642 0.200474 0.218174 0.211167 0.00000 -4.35733186e-01 -5.13621971e-01 5.00613027e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1075 -1.3055 0.1272 1.7167 -85.7626 -88.7456 -82.9835 -0.9132 -2.1500 -0.7777 0.0680 -2.9150 2.8470 -0.9132 -2.1500 -0.7777 -1.4849 3.4164 10.6955 -3.0541 2.0523 3.8178 -5.7907 2.4186 -4.6514 -2.9165 -2836.2431 -1125.9846 -470.1317 4.5769 39.1147 24.8432 34.7926 5.4863 43.5996 -663.3278 -552.5086 -262.9406 15.0676 2.3144 -5.6133 0 -547.3311595 4.167E-9 1.591E-5 0.0505307,-2.1672389,2.1167082,-0.6789253,-1.5984789,-0.5781982 C01 [X(C12H26O1)] -0.4357332 -0.513622 0.0500613 @ -0.000039968 0.000024532 0.000048291 -0.000017602 0.000022653 0.000020850 0.000027668 -0.000023414 -0.000046381 0.000006884 -0.000028943 -0.000037661 0.000002586 0.000022562 0.000018637 0.000018995 0.000019055 -0.000003780 -0.000049583 0.000006354 0.000043911 0.000021574 0.000002242 -0.000005440 0.000000214 0.000017780 -0.000009206 -0.000003354 -0.000035954 -0.000022982 -0.000031337 -0.000014981 -0.000021639 0.000007661 0.000001125 0.000000176 -0.000026756 -0.000003859 0.000009595 0.000003692 -0.000006503 -0.000006526 -0.000009323 0.000009211 0.000008191 0.000003027 0.000014539 0.000001007 0.000006332 0.000006518 -0.000002606 -0.000005696 0.000001797 0.000000501 0.000000383 -0.000024089 -0.000003290 0.000010454 -0.000032709 -0.000002137 0.000012253 -0.000008232 -0.000001982 -0.000001735 -0.000001441 -0.000014374 0.000003007 -0.000000154 0.000009723 0.000008729 -0.000002231 0.000002865 0.000007010 -0.000001447 -0.000018941 -0.000008680 -0.000000390 -0.000004724 0.000004824 0.000000405 0.000002393 -0.000002112 0.000000374 0.000025201 -0.000000151 0.000015431 0.000016950 0.000015782 -0.000012162 -0.000003004 0.000003957 0.000005510 -0.000002819 -0.000005893 -0.000001567 -0.000010705 0.000016687 -0.000000483 -0.000013201 0.000004169 0.000000036 0.000003015 -0.000005001 -0.000000221 -0.000004359 0.000004033 -0.000000256 -0.000003152 0.000005365 0.000006330 0.000003531 0.000000188 0.000014658 0.000012042 0.000011717 0.000007926 0.000012029 160.12779999999998 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222564 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32033.inp" -scrdir="/scratch/" chk=000222564-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 000222564 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000525 0.000104 0.066936 0.017896 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.733681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.8127653599 182 416 182 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.558321 0.000000 1.487610 1.578023 0.000000 3.897192 1.570435 2.558807 0.000000 3.232954 1.565171 2.613315 2.509393 0.000000 2.899125 1.564278 2.539050 2.575106 2.579552 0.000000 2.389632 2.638767 1.539323 3.214237 3.057703 3.952331 0.000000 3.007644 4.014726 2.595094 4.485519 4.589380 5.131542 1.552955 0.000000 4.458429 2.667714 3.148812 1.546353 3.961097 3.148983 3.931767 4.812290 0.000000 3.173283 2.658835 3.270845 3.957799 1.545884 3.123428 3.712870 5.073509 5.295383 0.000000 4.409781 2.639298 3.969182 3.081835 3.185535 1.544764 5.259777 6.548448 3.641162 3.769101 0.000000 3.922082 4.536488 3.216318 4.584933 5.445944 5.554312 2.572808 1.548240 4.425498 6.198817 6.902497 0.000000 4.240661 5.179655 3.925605 5.582035 5.393751 6.437736 2.540992 1.546729 6.068024 5.766587 7.793987 2.539410 0.000000 2.108507 2.174072 1.111865 2.667717 3.530958 2.797728 2.178975 2.743951 2.654827 4.304530 4.191049 2.809524 4.240320 0.000000 4.712208 2.176372 3.508363 1.107849 2.657407 2.820879 4.175771 5.532893 2.167845 4.105999 2.739104 5.680543 6.551425 3.702380 0.000000 4.228576 2.191604 2.799762 1.108398 2.695466 3.525997 2.876516 4.124660 2.172838 4.193300 4.099301 4.244910 4.988441 3.018531 1.761632 0.000000 3.596785 2.178827 2.805894 2.718621 1.108090 3.523016 2.656590 4.179960 4.194955 2.173542 4.192025 5.089537 4.732712 3.742353 2.993053 2.431785 0.000000 4.242856 2.180123 3.547038 2.631527 1.109691 2.866654 4.044855 5.592553 4.108491 2.173063 2.895473 6.322860 6.375882 4.320663 2.297986 2.900958 1.762254 0.000000 3.019878 2.193350 2.666751 2.878614 3.531720 1.111329 4.180850 5.106115 2.879087 4.114626 2.171922 5.271288 6.546468 2.476497 3.305384 3.869246 4.347004 3.881375 0.000000 2.571564 2.185483 2.797832 3.525322 2.782304 1.107697 4.169974 5.277169 4.188929 2.729217 2.157210 5.921218 6.527132 3.249163 3.789308 4.350657 3.779140 3.220336 1.777144 0.000000 2.521086 2.963459 2.151724 3.795268 2.830097 4.248170 1.107243 2.178212 4.782393 3.128106 5.492001 3.510034 2.655047 3.068137 4.590717 3.437404 2.319004 3.874730 4.695031 4.252017 0.000000 3.366200 2.783001 2.183411 2.813331 3.117140 4.273159 1.108452 2.180383 3.574106 4.120490 5.375982 2.748368 2.857615 2.629897 3.726447 2.141527 2.483362 3.905764 4.538475 4.711484 1.782671 0.000000 2.569354 4.269571 2.720871 5.024234 4.893081 5.122174 2.156409 1.107965 5.308463 5.099817 6.628603 2.172482 2.169795 2.858276 6.063594 4.864688 4.674743 5.957739 5.027206 5.072369 2.554488 3.069865 0.000000 4.197714 3.015250 2.907457 2.217273 4.394303 3.620736 3.531845 4.092323 1.105026 5.631619 4.440699 3.471534 5.391614 2.142131 3.105922 2.532911 4.496511 4.775861 3.176558 4.525871 4.532423 3.255944 4.588007 0.000000 5.525153 3.597068 4.158732 2.186884 4.692749 4.116046 4.730165 5.567745 1.105923 6.128934 4.330455 5.028846 6.697051 3.682828 2.457036 2.515046 4.807250 4.663789 3.894078 5.191873 5.577739 4.164177 6.184925 1.778237 0.000000 4.583404 2.936100 3.517119 2.212156 4.328586 2.824527 4.610409 5.466097 1.105507 5.502371 3.144050 5.100496 6.836807 2.944308 2.574194 3.109720 4.802812 4.410411 2.311824 3.872533 5.415510 4.451040 5.778642 1.785814 1.781532 0.000000 4.158219 3.590555 4.221077 4.695386 2.187419 4.149564 4.381814 5.732055 6.137318 1.106464 4.583519 6.942222 6.183839 5.288031 4.712136 4.767087 2.465705 2.515982 5.178618 3.784629 3.619749 4.669073 5.828771 6.513674 6.875039 6.423035 0.000000 3.480605 2.990869 3.763329 4.336577 2.208932 2.870789 4.529898 5.844248 5.549116 1.106027 3.280798 6.882524 6.681628 4.669717 4.353120 4.807396 3.104975 2.520775 3.883918 2.253861 4.073158 4.988691 5.746828 5.976987 6.412947 5.539172 1.780650 0.000000 2.483342 2.913575 2.954336 4.347335 2.202285 3.428483 3.270155 4.419124 5.546853 1.102437 4.412015 5.675873 5.079465 4.019071 4.739429 4.517423 2.579564 3.102495 4.233517 2.877924 2.577977 3.931459 4.284550 5.673688 6.468531 5.776790 1.795548 1.781894 0.000000 5.047490 2.961515 4.324009 2.807390 3.655690 2.211560 5.534419 6.802430 3.106759 4.558481 1.104654 6.948514 8.055771 4.365503 2.271570 3.843950 4.504674 3.227816 2.534358 3.096430 5.912321 5.457748 7.016123 4.062850 3.576954 2.570018 5.321404 4.232183 5.225747 0.000000 4.923802 3.579350 4.727466 4.109293 4.149250 2.189861 6.121988 7.317088 4.446565 4.462860 1.105811 7.649051 8.623161 4.859752 3.800218 5.159518 5.202207 3.896063 2.512046 2.461432 6.347262 6.344780 7.268344 5.186955 5.134668 3.740196 5.280426 3.756657 5.033186 1.781239 0.000000 4.770969 2.906539 4.367976 3.410994 2.866578 2.205179 5.472697 6.885728 4.315403 3.311160 1.105104 7.411986 7.985354 4.818035 2.868893 4.260835 3.882634 2.307615 3.105906 2.543984 5.509579 5.539360 7.012852 5.154826 4.921860 4.019959 3.921340 2.784265 4.162498 1.785771 1.782096 0.000000 0.989730 2.778288 2.035689 4.118114 3.649337 2.561070 3.259442 3.823042 4.490123 3.542216 4.045820 4.506852 5.147484 2.319696 4.851567 4.670086 4.232933 4.523998 2.481999 2.107581 3.481385 4.150536 3.306059 4.296845 5.593235 4.372665 4.601556 3.546165 2.993556 4.740109 4.366329 4.550890 0.000000 4.668682 5.589740 4.193093 5.677553 6.490064 6.524922 3.535030 2.200060 5.417701 7.139104 7.911615 1.106037 2.779451 3.746193 6.775300 5.340199 6.121838 7.399038 6.165623 6.821871 4.352449 3.779865 2.526187 4.401965 5.981754 6.033895 7.870149 7.814737 6.519815 7.974956 8.603335 8.454192 5.212593 0.000000 3.656955 4.177120 2.921121 4.200448 5.345139 4.958760 2.845463 2.215726 3.770416 6.144135 6.287502 1.105907 3.518306 2.174305 5.299193 4.110623 5.197672 6.165709 4.498147 5.391765 3.887590 3.083782 2.534838 2.745772 4.449182 4.284962 7.009151 6.678358 5.687125 6.293931 6.949106 6.928586 4.023943 1.782284 0.000000 4.640157 4.707959 3.652934 4.419798 5.531420 5.882651 2.845491 2.199015 4.251595 6.484921 7.089080 1.108086 2.805289 3.291237 5.456655 3.877214 5.036159 6.292053 5.671099 6.394389 3.787088 2.567287 3.100346 3.351261 4.638595 5.096945 7.145357 7.237611 6.105195 6.995915 7.928562 7.544522 5.259443 1.788334 1.790053 0.000000 4.906019 5.329780 4.295676 5.462097 5.450150 6.730722 2.799072 2.200084 5.983380 6.028383 7.966472 2.827235 1.108141 4.603942 6.367238 4.687538 4.632766 6.318560 6.895794 6.956897 2.956404 2.671005 3.099539 5.366754 6.454452 6.877053 6.351534 7.011327 5.506996 8.112477 8.882008 8.102046 5.822037 3.176693 3.850756 2.640031 0.000000 4.211008 5.316038 4.152115 5.937604 5.258737 6.545529 2.795799 2.202673 6.638219 5.367633 7.884674 3.510825 1.106009 4.700290 6.828339 5.375889 4.589580 6.268220 6.795799 6.480793 2.451285 3.262140 2.506230 6.080902 7.329803 7.361851 5.653912 6.312846 4.604865 8.268361 8.696175 7.955857 5.167690 3.786039 4.382665 3.835985 1.789186 0.000000 4.959558 6.131495 4.770502 6.510660 6.451637 7.305715 3.515042 2.203706 6.827743 6.777757 8.712287 2.768634 1.106154 4.923266 7.521029 5.943639 5.828217 7.447837 7.301668 7.371684 3.701298 3.853470 2.543128 6.035232 7.437214 7.565533 7.217577 7.652319 6.021439 8.965102 9.494957 8.971444 5.798031 2.548842 3.791897 3.123602 1.787594 1.788784 0.000000 C12H26O 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 0 160.12779999999998 AuxInfo=1/0/N:9,10,11,12,13,4,5,6,7,8,3,2,1/E:(1,2,3)(4,5)(6,7,8)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0575273 0.4712748 0.3970327 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 8122 LenP2D= 26890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.91D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.912267753301 -547.029461419674 -0.117193666374 -547.322831806942 -0.293370387267 -547.326081627245 -0.003249820303 -547.330630513686 -0.004548886442 -547.330711128633 -0.000080614946 -547.330717629170 -0.000006500537 -547.331210033305 -0.000492404135 -547.331211058234 -0.000001024929 -547.331211035616 0.000000022618 -547.331211156112 -0.000000120496 -547.331211157391 -0.000000001279 -547.331211157814 -0.000000000423 -547.331211157854 -0.000000000040 -547.331211157835 0.000000000019 -547.331211158 15 5.442411918180e+02 -3.102853518913e+03 1.095468350578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854179. IVT= 120496 IEndB= 120496 NGot= 939524096 MDV= 800734070 LenX= 800734070 LenY= 800700505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.13D+02 1.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 8.29D+00 2.52D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 1.76D-02 1.26D-02. 117 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 2.51D-06 1.25D-04. 38 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 8.47D-11 7.87D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 2.79D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.108 0.232 133.454 2.726 0.660 116.866 209.500 1.778 206.874 2.234 -3.104 204.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2435.900S Mon Dec 4 15:10:36 2017 -18.74756 -9.93768 -9.90530 -9.89134 -9.88903 -9.88890 -9.88267 -9.88262 -9.88192 -9.88006 -9.87413 -9.87169 -9.86741 -0.91346 -0.74652 -0.71762 -0.67224 -0.66776 -0.64690 -0.60454 -0.60320 -0.56675 -0.54007 -0.52864 -0.48922 -0.46681 -0.44958 -0.42223 -0.41090 -0.39392 -0.37885 -0.37600 -0.36883 -0.35577 -0.35256 -0.34617 -0.34011 -0.33019 -0.32712 -0.32073 -0.31953 -0.30660 -0.30461 -0.29663 -0.29301 -0.28408 -0.28008 -0.27110 -0.26772 -0.26492 -0.25793 -0.24815 -0.20201 0.04463 0.06553 0.08328 0.09172 0.09766 0.10233 0.11674 0.11858 0.12125 0.12910 0.13002 0.13099 0.13948 0.14679 0.14866 0.15867 0.15905 0.16177 0.16560 0.17005 0.17458 0.17599 0.17708 0.18801 0.19536 0.19782 0.19905 0.21069 0.21731 0.21773 0.22187 0.23163 0.23723 0.24318 0.24614 0.25402 0.26532 0.27627 0.27781 0.28338 0.29678 0.29893 0.30739 0.32127 0.32830 0.34136 0.34983 0.35132 0.35396 0.36495 0.38509 0.39008 0.39994 0.40603 0.41631 0.42417 0.42612 0.44078 0.45032 0.47062 0.47684 0.49010 0.51313 0.51981 0.52310 0.54350 0.56253 0.57074 0.60619 0.62300 0.63427 0.65015 0.65760 0.74590 0.78031 0.81966 0.83714 0.86502 0.89179 0.91566 0.93765 0.94551 0.95726 0.97018 0.99965 1.00905 1.02203 1.02934 1.04515 1.04883 1.06409 1.06793 1.07969 1.09520 1.12210 1.13020 1.13690 1.13936 1.15867 1.16653 1.17800 1.18633 1.21324 1.21913 1.22829 1.24526 1.25858 1.27303 1.30518 1.33216 1.35208 1.39688 1.42117 1.44169 1.52417 1.76610 22.46409 22.54185 22.58868 22.62155 22.62274 22.64817 22.66581 22.67423 22.68797 22.70460 22.70960 22.72018 41.55037 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460682 0.482194 -0.180400 -0.438066 -0.434865 -0.501633 -0.433441 -0.031068 -0.737422 -0.739020 -0.744372 -0.720269 -0.725389 0.200000 0.206231 0.198822 0.214413 0.187582 0.203014 0.213914 0.219436 0.193703 0.236197 0.219376 0.216509 0.223999 0.202900 0.208132 0.262308 0.224493 0.214197 0.226884 0.337531 0.213945 0.209371 0.201647 0.200477 0.218180 0.211171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.123151 0.482194 0.019600 -0.033013 -0.032870 -0.084705 -0.020303 0.205129 -0.077537 -0.065679 -0.078798 -0.095306 -0.095561 0.00000 4.31276690e-01 5.19966660e-01 -1.64316384e-03 1.50108298e+02 2.31806654e-01 1.33454172e+02 2.72600758e+00 6.59865162e-01 1.16865860e+02 -0.0003 0.0005 0.0007 2.0983 13.8243 14.0675 38.0496 47.0774 82.6454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9357 46.7540 82.5514 91.8127 96.3033 119.1411 138.3538 179.8509 196.2640 205.7754 213.6660 220.9813 237.4728 248.4938 261.2162 296.6659 307.4628 323.1230 340.8461 355.0576 375.0465 393.8646 406.5348 417.5217 477.7224 521.8066 572.1912 702.5288 750.0853 771.1005 795.9304 818.4008 826.9648 889.4021 915.1905 916.7297 936.8780 946.6336 960.1447 975.6140 1022.3548 1023.4555 1028.9716 1038.3684 1061.6729 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