Gaussian 09 GINC-KIMIK2023 CBGUSER 000272060 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,15,16,21,22,13,14,19,20,11,12,9,10,5,6,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s3;s4;s5;s6;s11;s12;s1s3s7;s2s4s8;s7;s8;s13s19;s14s20;s15;s16;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31265.inp" -scrdir="/scratch/" chk=000272060.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 000272060 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 19 20 20 21 22 23 23 23 24 24 24 17 18 11 17 39 12 18 40 6 9 13 10 14 9 17 19 10 18 20 25 26 15 27 28 16 29 30 21 31 22 32 23 33 34 24 35 36 21 37 22 38 41 42 43 44 45 46 47 48 1.2203 1.2203 1.4827 1.3932 1.0136 1.4827 1.3932 1.0136 1.4793 1.4034 1.4045 1.4034 1.4045 1.3985 1.5027 1.4004 1.3985 1.5027 1.4004 1.0904 1.0904 1.5369 1.1125 1.1187 1.5369 1.1125 1.1187 1.3971 1.0899 1.3971 1.0899 1.5251 1.109 1.1093 1.5251 1.109 1.1093 1.398 1.0915 1.398 1.0915 1.0898 1.0898 1.0952 1.0973 1.0962 1.0962 1.0973 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 11 11 17 12 12 18 6 6 9 5 5 10 9 9 17 10 10 18 5 5 7 6 6 8 3 3 3 15 15 27 4 4 4 16 16 29 5 5 21 6 6 22 11 11 11 23 23 33 12 12 12 24 24 35 1 1 3 2 2 4 7 7 21 8 8 22 13 13 19 14 14 20 15 15 15 43 43 44 16 16 16 46 46 47 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 39 39 18 40 40 9 13 13 10 14 14 17 19 19 18 20 20 7 25 25 8 26 26 15 27 28 27 28 28 16 29 30 29 30 30 21 31 31 22 32 32 23 33 34 33 34 34 24 35 36 35 36 36 3 7 7 4 8 8 21 37 37 22 38 38 19 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.1031 116.5465 121.6393 121.1024 116.5457 121.6384 119.9474 120.2673 119.7852 119.9473 120.2674 119.7852 120.6065 120.6521 118.7135 120.6072 120.6519 118.713 119.636 119.9069 120.4558 119.636 119.9067 120.4559 111.9607 108.4702 108.7509 110.7815 109.8304 106.8912 111.9612 108.4692 108.751 110.7821 109.8311 106.8903 120.1167 119.8521 120.028 120.1167 119.8521 120.0281 113.0573 109.8427 108.5879 110.0345 109.655 105.3669 113.0576 109.8433 108.5877 110.0346 109.6546 105.3664 121.7256 123.6092 114.6172 121.7253 123.6087 114.6179 119.5361 119.9242 120.5365 119.5362 119.924 120.5366 120.269 119.9182 119.8119 120.269 119.9182 119.8118 112.0151 110.9889 111.7918 106.9973 107.5817 107.2021 111.7915 110.989 112.0158 107.202 107.5813 106.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 17 17 17 39 39 39 11 11 39 39 18 18 18 40 40 40 12 12 40 40 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 17 17 19 19 9 9 19 19 9 9 17 17 18 18 20 20 10 10 20 20 10 10 18 18 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 6 6 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 7 7 37 37 8 8 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 17 17 17 17 19 19 19 19 10 10 10 10 18 18 18 18 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 15 27 28 15 27 28 1 7 1 7 16 29 30 16 29 30 2 8 2 8 10 14 10 14 7 25 7 25 21 31 21 31 8 26 8 26 22 32 22 32 5 25 5 25 1 3 1 3 21 37 21 37 6 26 6 26 2 4 2 4 22 38 22 38 23 33 34 23 33 34 23 33 34 24 35 36 24 35 36 24 35 36 19 41 19 41 20 42 20 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 41 13 41 14 42 14 42 -109.9961 127.4545 11.5486 60.4946 -62.0547 -177.9607 -6.2633 176.1703 -176.2666 6.167 -110.0246 127.4257 11.5214 60.4498 -62.0999 -178.0042 -6.269 176.167 -176.2552 6.1808 -55.8268 124.0623 124.062 -56.0489 179.7993 0.2197 -0.0901 -179.6696 -179.411 -0.0511 0.478 179.8379 179.7998 0.2204 -0.0898 -179.6692 -179.4119 -0.0521 0.4774 179.8372 -178.5972 0.98 -0.5424 179.0348 122.1994 -60.2861 -55.8926 121.6219 0.7831 -178.5705 178.8742 -0.4794 -178.5967 0.9803 -0.5421 179.0349 122.2058 -60.2821 -55.886 121.6261 0.7825 -178.5716 178.8734 -0.4807 -73.1155 50.2128 164.9584 48.109 171.4372 -73.8172 165.9629 -70.7088 44.0367 -73.1165 50.2126 164.9578 48.1074 171.4365 -73.8183 165.961 -70.71 44.0352 -0.2369 179.4095 -179.5957 0.0508 -0.2366 179.4096 -179.5953 0.051 64.0402 -176.432 -56.7938 -59.182 60.3458 179.984 -174.6344 -55.1066 64.5316 -56.7931 -176.4309 64.0407 179.9835 60.3457 -59.1826 64.5319 -55.1059 -174.6342 -0.3902 179.963 178.9594 -0.6874 -0.3899 179.9635 178.9601 -0.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15112 LenP2D= 45612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00281 0.00381 0.00427 0.00435 0.00495 0.00572 0.00670 0.00802 0.01083 0.01307 0.01673 0.01723 0.01740 0.01765 0.01804 0.01897 0.02050 0.02068 0.02078 0.02082 0.02093 0.02096 0.02101 0.02105 0.02108 0.02121 0.02127 0.02142 0.02216 0.02882 0.03455 0.03540 0.04090 0.04121 0.04384 0.04804 0.04818 0.04853 0.05325 0.05352 0.05509 0.05521 0.05554 0.05576 0.08495 0.08521 0.09496 0.09590 0.12319 0.12321 0.12872 0.12932 0.15435 0.15864 0.15986 0.15988 0.15991 0.15998 0.15999 0.15999 0.16003 0.16011 0.16012 0.16053 0.16066 0.16087 0.16234 0.16572 0.21768 0.21805 0.21986 0.22000 0.22032 0.22084 0.22110 0.22373 0.23421 0.23472 0.23527 0.23880 0.24945 0.24999 0.25016 0.25042 0.25937 0.26528 0.28424 0.28900 0.29116 0.29932 0.30242 0.31551 0.31716 0.32036 0.32321 0.32346 0.32643 0.32678 0.32698 0.32712 0.32793 0.33591 0.33990 0.34045 0.34108 0.34220 0.34245 0.34272 0.34329 0.34430 0.34642 0.34659 0.34797 0.34823 0.34826 0.34835 0.34846 0.35055 0.35815 0.41570 0.41779 0.42060 0.44435 0.45139 0.45310 0.45387 0.45419 0.45545 0.45877 0.45994 0.46085 0.46147 0.46420 0.46800 0.50199 0.84527 0.95285 RFO step: Lambda=-1.49359837D-08. 1 2 0.00160238 0.00000092 0.00000039 0.00000012 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 R44 R45 R46 R47 R48 R49 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 A83 A84 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 D111 D112 D113 D114 D115 D116 2.40483 2.40474 2.78473 2.62108 1.92750 2.78461 2.62124 1.92752 2.82035 2.68412 2.68617 2.68414 2.68618 2.67567 2.85517 2.67844 2.67571 2.85517 2.67838 2.07328 2.07333 2.92630 2.09228 2.08623 2.92635 2.09238 2.08615 2.66792 2.07065 2.66789 2.07065 2.91669 2.09055 2.09417 2.91680 2.09060 2.09415 2.66413 2.06837 2.66419 2.06837 2.06978 2.06979 2.09150 2.08822 2.09195 2.09192 2.08821 2.09152 2.12786 2.07093 2.08332 2.12835 2.07103 2.08278 2.10840 2.11201 2.06269 2.10849 2.11198 2.06263 2.14829 2.08369 2.05087 2.14780 2.08378 2.05125 2.11922 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00006 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00002 0.00009 0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00075 0.00068 0.00067 0.00088 0.00082 0.00080 0.00011 -0.00009 -0.00002 -0.00022 0.00037 0.00034 0.00032 0.00036 0.00034 0.00031 0.00002 0.00006 0.00003 0.00007 0.00057 0.00061 0.00059 0.00064 0.00003 0.00007 0.00000 0.00004 -0.00004 -0.00010 -0.00001 -0.00007 -0.00002 0.00001 -0.00007 -0.00003 -0.00006 -0.00010 -0.00002 -0.00006 0.00013 0.00009 -0.00003 -0.00007 -0.00052 -0.00032 -0.00037 -0.00017 0.00006 0.00000 -0.00009 -0.00015 0.00012 0.00008 0.00013 0.00010 0.00044 0.00040 0.00043 0.00038 -0.00011 -0.00006 -0.00010 -0.00005 0.00003 0.00002 0.00005 0.00008 0.00008 0.00011 0.00010 0.00010 0.00013 0.00016 0.00014 0.00016 0.00017 0.00015 0.00018 0.00019 0.00017 0.00020 0.00005 0.00004 0.00010 0.00009 0.00004 0.00002 0.00008 0.00005 -0.00005 -0.00009 -0.00006 -0.00006 -0.00009 -0.00006 -0.00005 -0.00008 -0.00006 0.00002 0.00000 0.00004 0.00003 0.00001 0.00005 0.00002 0.00000 0.00004 -0.00007 -0.00006 -0.00001 0.00000 0.00003 0.00005 -0.00003 0.00000 2.40483 2.40476 2.78472 2.62109 1.92749 2.78459 2.62122 1.92752 2.82034 2.68413 2.68616 2.68415 2.68618 2.67569 2.85522 2.67843 2.67570 2.85516 2.67838 2.07326 2.07333 2.92632 2.09227 2.08621 2.92636 2.09238 2.08615 2.66791 2.07065 2.66789 2.07065 2.91669 2.09056 2.09416 2.91680 2.09060 2.09415 2.66413 2.06837 2.66418 2.06837 2.06978 2.06979 2.09150 2.08823 2.09196 2.09193 2.08821 2.09152 2.12784 2.07101 2.08327 2.12835 2.07107 2.08273 2.10843 2.11201 2.06265 2.10851 2.11199 2.06261 2.14830 2.08367 2.05087 2.14779 2.08379 2.05125 2.11924 2.06629 2.09760 2.11922 2.06657 2.09734 1.97681 1.89413 1.86303 1.92089 1.91416 1.89229 1.97659 1.89481 1.86234 1.92068 1.91475 1.89214 2.10700 2.08682 2.08859 2.10703 2.08682 2.08855 1.98436 1.89356 1.88104 1.92323 1.91402 1.86330 1.98422 1.89365 1.88116 1.92318 1.91395 1.86336 2.13001 2.12109 2.03203 2.13052 2.12101 2.03160 2.09164 2.06559 2.12591 2.09152 2.06581 2.12580 2.10191 2.08876 2.09241 2.10196 2.08874 2.09238 1.94229 1.93913 1.94173 1.87296 1.88522 1.87957 1.94159 1.93934 1.94237 1.87959 1.88514 1.87286 -1.69351 2.45105 0.41481 1.49809 -0.64053 -2.67677 -0.06325 3.08946 3.02799 -0.10249 -1.70578 2.43871 0.40267 1.48489 -0.65381 -2.68985 -0.06479 3.08769 3.02741 -0.10329 -0.59869 2.52844 2.52836 -0.62769 3.11981 -0.01100 -0.00764 -3.13846 -3.11302 -0.01408 0.01440 3.11334 3.11994 -0.01071 -0.00760 -3.13824 -3.11315 -0.01419 0.01435 3.11332 -3.12356 0.00706 -0.01083 3.11980 2.71736 -0.43529 -0.39588 2.73465 0.02276 -3.10883 3.13709 0.00550 -3.12320 0.00725 -0.01083 3.11962 2.71389 -0.43853 -0.39899 2.73177 0.02272 -3.10877 3.13669 0.00520 -1.09682 1.04950 3.06094 1.02688 -3.10999 -1.09855 3.10723 -1.02964 0.98180 -1.09776 1.04846 3.06008 1.02650 -3.11047 -1.09884 3.10690 -1.03006 0.98156 -0.00263 3.12330 -3.10153 0.02440 -0.00262 3.12332 -3.10154 0.02440 1.08134 -3.11587 -1.02192 -1.04863 1.03735 3.13130 -3.09484 -1.00886 1.08510 -1.02284 -3.11687 1.08027 3.13039 1.03636 -1.04968 1.08418 -1.00984 -3.09589 -0.01622 3.14106 3.11501 -0.01090 -0.01619 3.14108 3.11495 -0.01097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.008546 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952003e-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 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 19 20 20 21 22 23 23 23 24 24 24 17 18 11 17 39 12 18 40 6 9 13 10 14 9 17 19 10 18 20 25 26 15 27 28 16 29 30 21 31 22 32 23 33 34 24 35 36 21 37 22 38 41 42 43 44 45 46 47 48 1.2726 1.2725 1.4736 1.387 1.02 1.4736 1.3871 1.02 1.4925 1.4204 1.4215 1.4204 1.4215 1.4159 1.5109 1.4174 1.4159 1.5109 1.4173 1.0971 1.0972 1.5485 1.1072 1.104 1.5486 1.1072 1.1039 1.4118 1.0957 1.4118 1.0957 1.5434 1.1063 1.1082 1.5435 1.1063 1.1082 1.4098 1.0945 1.4098 1.0945 1.0953 1.0953 1.1068 1.105 1.107 1.107 1.105 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 11 11 17 12 12 18 6 6 9 5 5 10 9 9 17 10 10 18 5 5 7 6 6 8 3 3 3 15 15 27 4 4 4 16 16 29 5 5 21 6 6 22 11 11 11 23 23 33 12 12 12 24 24 35 1 1 3 2 2 4 7 7 21 8 8 22 13 13 19 14 14 20 15 15 15 43 43 44 16 16 16 46 46 47 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 39 39 18 40 40 9 13 13 10 14 14 17 19 19 18 20 20 7 25 25 8 26 26 15 27 28 27 28 28 16 29 30 29 30 30 21 31 31 22 32 32 23 33 34 33 34 34 24 35 36 35 36 36 3 7 7 4 8 8 21 37 37 22 38 38 19 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.9176 118.6558 119.3656 121.9453 118.6614 119.3344 120.8022 121.0095 118.1832 120.8074 121.0076 118.1799 123.0878 119.3866 117.5062 123.06 119.3918 117.5281 121.4221 118.3885 120.1865 121.4215 118.4052 120.1703 113.2624 108.5248 106.746 110.0569 109.6763 108.4189 113.2496 108.5646 106.7052 110.0464 109.7088 108.4101 120.7212 119.5648 119.6693 120.7233 119.565 119.667 113.6969 108.4918 107.7742 110.1929 109.6664 106.759 113.6885 108.4977 107.7823 110.1905 109.6611 106.7619 122.0443 121.5307 116.4217 122.0681 121.526 116.403 119.8423 118.3484 121.8067 119.8359 118.3617 121.7997 120.4303 119.6776 119.886 120.4333 119.6759 119.8848 111.2858 111.1031 111.252 107.3143 108.015 107.691 111.2442 111.1163 111.2898 107.692 108.0099 107.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 17 17 17 39 39 39 11 11 39 39 18 18 18 40 40 40 12 12 40 40 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 17 17 19 19 9 9 19 19 9 9 17 17 18 18 20 20 10 10 20 20 10 10 18 18 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 6 6 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 7 7 37 37 8 8 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 17 17 17 17 19 19 19 19 10 10 10 10 18 18 18 18 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 15 27 28 15 27 28 1 7 1 7 16 29 30 16 29 30 2 8 2 8 10 14 10 14 7 25 7 25 21 31 21 31 8 26 8 26 22 32 22 32 5 25 5 25 1 3 1 3 21 37 21 37 6 26 6 26 2 4 2 4 22 38 22 38 23 33 34 23 33 34 23 33 34 24 35 36 24 35 36 24 35 36 19 41 19 41 20 42 20 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 41 13 41 14 42 14 -97.0741 140.3956 23.7285 85.7838 -36.7465 -153.4137 -3.6306 177.018 173.4918 -5.8595 -97.7548 139.7082 23.0528 85.0571 -37.4799 -154.1353 -3.7135 176.908 173.4562 -5.9222 -34.3347 144.8341 144.8305 -36.0007 178.7503 -0.6345 -0.4379 -179.8227 -178.3606 -0.8011 0.8259 178.3853 178.7604 -0.6143 -0.4314 -179.8061 -178.3667 -0.807 0.8234 178.3831 -178.9744 0.3995 -0.619 178.7549 155.7232 -24.9218 -22.6612 156.6938 1.3004 -178.1227 179.7469 0.3239 -178.953 0.4108 -0.6282 178.7356 155.4691 -25.1488 -22.885 156.4971 1.3079 -178.1163 179.7247 0.3004 -62.8444 60.1307 175.376 58.8311 -178.1939 -62.9485 178.0254 -58.9995 56.2458 -62.9063 60.0644 175.3204 58.804 -178.2254 -62.9693 178.001 -59.0283 56.2277 -0.1536 178.9498 -177.7105 1.3928 -0.1525 178.9523 -177.7097 1.3951 61.9591 -178.5212 -58.5483 -60.0789 59.4408 179.4138 -177.318 -57.7983 62.1746 -58.6057 -178.5836 61.8926 179.3564 59.3784 -60.1454 62.1182 -57.8597 -177.3835 -0.9255 179.9731 178.477 -0.6244 -0.929 179.968 178.4749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.2261999999998 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7.298396 4.063775 8.744098 4.883175 7.557763 1.118703 10.472809 6.850473 8.298963 2.186311 9.853050 2.575419 9.334526 4.932458 9.589845 6.287441 9.386067 3.501532 9.946970 4.691118 7.015807 1.792346 0.000000 10.051391 3.611564 10.302002 2.116893 7.407806 6.443816 8.969370 4.472535 7.867007 5.154658 11.200066 1.112547 8.159074 7.054690 10.783530 2.193870 9.715643 3.254802 9.593258 5.320108 9.221349 6.569885 11.027472 2.738138 7.551126 4.940819 12.184967 11.433593 0.000000 9.753775 2.362391 9.699825 2.125139 7.298212 6.254608 8.743774 4.063735 7.557468 4.883029 10.472445 1.118704 8.298837 6.850446 9.852427 2.186320 9.334113 2.575366 9.589575 4.932534 9.385888 6.287498 9.945737 3.501542 7.015464 4.690880 11.433045 10.805640 1.792338 0.000000 6.126852 7.176153 6.120168 6.289875 2.164320 2.713065 3.882509 4.802591 3.416295 3.817327 7.593603 7.694367 1.089883 2.956188 8.280833 8.055593 5.384745 6.119231 3.410934 4.953509 2.159537 4.160203 8.506826 7.791933 4.316955 4.216286 8.101262 7.939311 8.083920 8.373412 0.000000 7.176147 6.126834 6.289853 6.120196 2.713067 2.164320 4.802596 3.882511 3.817329 3.416294 7.694337 7.593628 2.956194 1.089884 8.055673 8.280901 6.119228 5.384744 4.953524 3.410934 4.160216 2.159537 7.791863 8.506990 4.216285 4.316952 8.083732 8.373448 8.101292 7.939287 2.718767 0.000000 3.632605 7.747547 2.689427 8.083624 5.837970 6.405348 4.431006 7.229179 4.488816 6.302402 2.179169 8.720628 6.884234 7.411857 1.108960 8.165503 3.361729 7.568831 5.738798 8.127102 6.839582 8.206381 2.171328 8.600967 3.747350 5.755330 3.105295 2.593677 9.771723 8.851363 7.903015 7.757482 0.000000 4.395374 9.422715 3.430236 9.840536 7.332858 8.007567 5.633436 8.944677 5.953631 8.016173 2.163165 10.439241 8.260145 8.933990 1.109269 9.827633 4.327084 9.303176 6.796571 9.774787 8.025692 9.767596 2.166700 10.248118 5.333631 7.500960 2.607662 2.403081 11.498329 10.533534 9.311764 9.161411 1.764153 0.000000 7.747142 3.633360 8.083664 2.689448 6.405218 5.837979 7.228964 4.431247 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7.557649 2.170021 8.402261 7.060002 6.877272 1.106298 7.906009 3.263956 9.024946 5.567557 9.297980 6.775320 5.447713 2.187468 5.691234 4.431016 7.677069 8.599493 3.091666 2.493964 8.881141 8.102626 7.048456 7.597034 0.000000 9.803606 4.365283 8.244358 3.447992 8.237203 7.502397 8.876696 5.674574 7.872005 6.099201 8.537762 2.162006 9.545928 8.380228 7.600502 1.108176 8.931040 4.324980 10.089634 6.809982 10.387414 8.080539 6.219330 2.182077 6.945307 5.534172 8.775000 9.515616 2.516940 2.465509 10.007264 9.446671 7.612835 8.216547 1.777380 0.000000 2.536540 9.894977 3.982905 8.557294 3.946063 5.437985 2.163379 7.664788 3.428156 6.265329 5.041554 9.740480 3.451130 6.308812 6.004368 9.854576 2.661704 8.729984 1.094534 8.289611 2.193648 7.693775 6.836640 8.921454 4.335417 5.970315 5.759270 4.763223 9.923277 10.609242 4.354876 6.072999 5.629645 6.807762 9.882706 10.891137 0.000000 9.896680 2.538825 8.557426 3.982604 5.438104 3.946179 7.664886 2.163498 6.265449 3.428293 9.742443 5.042574 6.308859 3.451126 9.869772 6.014758 8.730562 2.662378 8.289621 1.094537 7.693842 2.193608 8.937474 6.847139 5.970123 4.335418 9.915427 10.612047 5.753810 4.763372 6.072976 4.354819 9.908015 10.905461 5.647196 6.816957 9.382929 0.000000 3.228783 7.412882 1.019989 6.316220 3.941492 4.695385 2.603664 5.884179 2.607912 4.738324 2.157198 7.214858 4.913034 5.841254 3.043841 6.771754 2.086075 6.480995 3.943305 6.816779 4.913529 6.797172 3.138503 5.878160 2.094771 4.167869 2.398828 2.968718 7.732706 8.040327 5.936861 6.176315 3.433621 4.003033 6.495062 7.756014 4.440419 7.737332 0.000000 7.419921 3.228761 6.319537 1.019998 4.695896 3.941162 5.886614 2.602883 4.740833 2.608263 7.221667 2.157209 5.840535 4.911639 6.787901 3.038376 6.485477 2.085838 6.817881 3.941459 6.796969 4.911534 5.882153 3.130912 4.171927 2.097023 7.727977 8.054236 2.402572 2.970021 6.174399 5.935448 6.525802 7.773320 3.426080 3.999412 7.738525 4.438504 5.841839 0.000000 4.934326 9.525298 5.835869 8.493471 3.450784 4.708055 3.439245 7.111255 3.909085 5.874126 7.145811 9.851875 2.173488 5.111484 8.034769 10.325147 4.677244 8.410944 2.173928 7.372473 1.095281 6.487802 8.546809 9.696352 5.006102 5.978344 7.776355 7.088740 10.032745 10.561771 2.496586 4.595552 7.655379 8.969417 10.343718 11.400174 2.532523 8.436625 5.933903 7.721965 0.000000 9.525710 4.935568 8.494212 5.835189 4.708012 3.450786 7.111238 3.439179 5.874075 3.909061 9.853585 7.146041 5.111405 2.173459 10.337341 8.040745 8.411175 4.677513 7.372367 2.173948 6.487764 1.095286 9.712310 8.552954 5.977898 5.006105 10.028392 10.561947 7.772447 7.088756 4.595420 2.496509 10.361940 11.411134 7.665753 8.974834 8.436554 2.532426 7.722826 5.931576 7.020819 0.000000 4.640156 6.708265 2.832698 5.242371 5.369185 5.682721 4.476500 5.880962 4.161206 5.035356 2.879542 5.655439 6.566689 6.981232 2.201690 4.840401 3.838200 5.848797 5.865627 7.135222 6.772257 7.611331 1.106773 3.665617 3.240321 4.109168 3.231538 3.883816 6.073589 6.581198 7.508140 7.646393 2.547296 3.110704 4.747720 5.658483 6.365235 7.871992 2.642385 4.859815 7.826738 8.650948 0.000000 5.571335 7.825585 4.114399 6.254393 7.074478 7.388294 5.984666 7.357861 5.848099 6.629821 3.545208 6.285723 8.221543 8.704045 2.198072 5.192213 5.089768 7.065718 7.310598 8.671526 8.321294 9.269773 1.105040 3.832297 4.986045 5.641634 3.842440 4.364767 6.556818 7.225734 9.174450 9.401474 2.539599 2.522107 5.249711 5.725416 7.654332 9.322188 4.185966 5.927283 9.336040 10.319545 1.781584 0.000000 5.429020 7.836728 3.478594 6.672903 6.784381 7.111622 5.673200 7.266543 5.520843 6.530704 2.852754 6.913100 7.957935 8.306880 2.201444 5.825591 4.761498 7.165987 7.046102 8.428073 8.068201 8.893829 1.107013 4.754096 4.619538 5.712937 2.653817 3.848289 7.422731 7.736521 8.931286 8.912812 3.114122 2.553406 5.544007 6.471083 7.414619 9.092489 3.325465 6.451348 9.104028 9.873196 1.791162 1.786077 0.000000 7.843349 5.438099 6.684706 3.479840 7.111218 6.785356 7.268430 5.677244 6.534545 5.522969 6.932050 2.852975 8.301853 7.959460 5.853537 2.201384 7.172644 4.767179 8.424997 7.050265 8.887874 8.071107 4.767057 1.106999 5.722757 4.620936 7.432943 7.762781 2.653600 3.848419 8.905507 8.932388 5.584285 6.503279 3.114080 2.552881 9.088541 7.420104 6.462342 3.321905 9.864691 9.107177 4.224961 4.189548 5.409882 0.000000 7.801507 5.587975 6.238190 4.114193 7.375325 7.068520 7.337324 5.989194 6.615089 5.843611 6.273294 3.545300 8.687018 8.221049 5.188261 2.198282 7.044472 5.098230 8.648041 7.319528 9.248047 8.327201 3.820528 1.105032 5.631629 4.974586 6.538037 7.217418 3.842395 4.365309 9.385586 9.172934 5.254993 5.724694 2.539428 2.522656 9.295722 7.668542 5.914364 4.177097 10.296067 9.344512 3.461592 3.216578 4.167334 1.786069 0.000000 6.696252 4.655168 5.239757 2.832426 5.673608 5.365516 5.868614 4.481686 5.027387 4.158969 5.658773 2.878999 6.967437 6.567087 4.853024 2.201797 5.838944 3.846894 7.118732 5.873475 7.594419 6.777449 3.672459 1.106783 4.107886 3.231870 6.071154 6.588068 3.230238 3.883691 7.632345 7.507684 4.768402 5.673700 2.547812 3.110748 7.853679 6.376758 4.860027 2.631522 8.632024 7.833513 2.864016 3.479178 4.221787 1.791099 1.781519 0.000000 0.2379936 0.1500118 0.0981064 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= 275 275 275 275 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15544 LenP2D= 47193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.63593196426 -1034.57212506406 0.063806900196 -1034.93571867816 -0.363593614094 -1034.94607105064 -0.010352372481 -1035.10163694466 -0.155565894021 -1035.14174818978 -0.040111245119 -1035.14297003916 -0.001221849384 -1035.14321913471 -0.000249095551 -1035.14325913316 -0.000039998446 -1035.14329116468 -0.000032031527 -1035.14329031254 0.000000852142 -1035.14329170853 -0.000001395989 -1035.14329176477 -0.000000056235 -1035.14329179742 -0.000000032659 -1035.14329179858 -0.000000001153 -1035.14329179872 -0.000000000142 -1035.14329179876 -0.000000000038 -1035.14329180 17 1.030863775172e+03 -6.194582382097e+03 2.236212639190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93327931e-03 -8.17267053e-01 3.51332244e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027793781 0.033916507 -0.054381890 0.028349481 0.033497693 0.054348100 -0.005585622 0.012905289 -0.000859634 0.005782438 0.012830241 0.000848772 0.009013843 -0.000686302 0.004030830 -0.009014138 -0.000526915 -0.004037127 -0.007723237 0.009704519 0.003029853 0.007891532 0.009572259 -0.003022668 0.000611493 0.002589962 0.001464547 -0.000563778 0.002610793 -0.001466539 -0.005472911 -0.001117657 -0.008030258 0.005484769 -0.001224599 0.008042924 0.002864698 -0.006909504 0.000342960 -0.002976383 -0.006858378 -0.000349262 -0.001856337 0.008436668 -0.003592911 0.001981051 0.008408053 0.003585910 0.019925987 -0.029841619 0.050783999 -0.020418782 -0.029549470 -0.050759060 -0.007490328 -0.001641836 -0.006611231 0.007450082 -0.001781227 0.006622977 -0.005030960 -0.007586831 -0.006016956 0.004900029 -0.007670761 0.006022630 0.002931544 0.002776032 0.004871999 -0.002871498 0.002825309 -0.004877660 0.001520057 0.002625551 0.002470720 -0.001484302 0.002642640 -0.002478655 0.002162568 0.002090658 -0.000064261 0.006661937 -0.007957423 0.004814516 -0.002138770 0.002143912 0.000052044 -0.006800641 -0.007845883 -0.004813897 0.003136875 -0.002409927 -0.000606649 -0.003175614 -0.002357396 0.000613805 -0.001567807 -0.001748564 -0.001056170 -0.001010174 -0.001175417 0.001001419 0.001537866 -0.001778859 0.001067822 0.000992243 -0.001194781 -0.001004352 -0.002123456 0.000941663 -0.000625339 0.002137780 0.000910003 0.000623152 0.003399336 -0.007542499 0.001647222 -0.003512171 -0.007490791 -0.001634548 -0.001185745 -0.002996601 -0.002215035 0.001138068 -0.003014712 0.002218273 0.004953517 -0.006253601 0.000051535 0.003204009 0.003286987 0.002664091 -0.005970544 -0.001307137 0.002785292 0.005952183 -0.001417052 -0.002776783 -0.003148460 0.003335004 -0.002671162 -0.005067947 -0.006164000 -0.000053342 0.054381890 0.011859745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.16569857869 -1035.16571036617 -0.000011787479 -1035.16570991446 0.000000451714 -1035.16571043358 -0.000000519125 -1035.16571047738 -0.000000043795 -1035.16571047901 -0.000000001631 -1035.16571047929 -0.000000000276 -1035.16571047930 -0.000000000016 -1035.16571047936 -0.000000000056 -1035.16571048 9 1.029871783094e+03 -6.241604968532e+03 2.260093496788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85920 0.97154 0.86320 1.03386 1.24659 1.09599 0.27045 0.44375 0.35940 1.13252 0.85920 0.97155 0.86319 1.03553 1.24534 1.09558 0.27041 0.44438 0.35872 1.15916 0.83116 0.82363 0.71240 1.04832 1.00041 1.05977 0.28828 0.19876 0.26673 1.15916 0.83117 0.82364 0.71235 1.04727 1.00180 1.05942 0.28667 0.20092 0.26624 1.17436 0.81383 0.75294 0.45632 0.90056 0.90921 0.79135 -0.11935 -0.18273 0.15517 1.17436 0.81383 0.75294 0.45632 0.90085 0.90923 0.79103 -0.12077 -0.18242 0.15636 1.17436 0.81386 0.75323 0.46205 0.90693 0.89421 0.80203 -0.21589 -0.06715 0.17292 1.17436 0.81387 0.75324 0.46191 0.90676 0.89469 0.80173 -0.21401 -0.06965 0.17375 1.17434 0.81385 0.74411 0.60610 0.91564 0.91251 0.79276 0.08717 0.23281 0.25108 1.17435 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0.117958 -0.382862 -0.382910 -0.225642 -0.225619 -0.677557 -0.677448 0.223117 0.223434 0.206395 0.259072 0.206567 0.259280 0.245182 0.245178 0.228018 0.204861 0.227417 0.204870 0.278828 0.278723 0.309919 0.310012 0.232647 0.232642 0.202965 0.224861 0.207993 0.208216 0.224998 0.202401 0.00000 3.51395963e-03 2.24745376e-01 -4.02282786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 0.5712 -0.0102 0.5714 -177.9318 -118.1370 -144.1920 0.5161 -17.3579 0.1797 -31.1782 28.6166 2.5616 0.5161 -17.3579 0.1797 -1.1888 -82.3047 -0.6210 -0.2162 -27.3925 -1.4593 -0.5676 -8.5498 0.6013 -48.0440 -9496.9551 -5152.6840 -623.9196 32.0318 -406.3448 10.0569 0.2500 -97.6802 1.9190 -2022.7925 -1531.8859 -1010.7687 4.1622 25.6936 5.2259 0 -1035.1657105 3.765E-9 6.604E-6 -23.1802363,21.2757337,1.9045027,0.383697,-12.9052006,0.133609 C01 [X(C20H24N2O2)] 0.003514 0.2247454 -0.0040228 @ 0.000005655 0.000007730 -0.000010659 0.000014603 -0.000008516 0.000013499 -0.000011914 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AuxInfo=1/0/N:23,24,15,16,21,22,13,14,19,20,11,12,9,10,5,6,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s3;s4;s5;s6;s11;s12;s1s3s7;s2s4s8;s7;s8;s13s19;s14s20;s15;s16;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000272060 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,15,16,21,22,13,14,19,20,11,12,9,10,5,6,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s3;s4;s5;s6;s11;s12;s1s3s7;s2s4s8;s7;s8;s13s19;s14s20;s15;s16;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32334.inp" -scrdir="/scratch/" chk=000272060-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 000272060 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000032 0.000009 0.059866 0.014458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.125002e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.4740146278 288 672 288 87 87 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 48 48 48 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 0 0 0 0 300.2261999999998 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3.439245 7.111255 3.909085 5.874126 7.145811 9.851875 2.173488 5.111484 8.034769 10.325146 4.677244 8.410943 2.173927 7.372472 1.095281 6.487802 8.546809 9.696351 5.006102 5.978344 7.776355 7.088740 10.032745 10.561771 2.496586 4.595552 7.655379 8.969416 10.343718 11.400174 2.532523 8.436625 5.933903 7.721965 0.000000 9.525709 4.935568 8.494211 5.835189 4.708012 3.450785 7.111238 3.439179 5.874076 3.909061 9.853585 7.146041 5.111405 2.173459 10.337340 8.040745 8.411175 4.677513 7.372367 2.173948 6.487763 1.095286 9.712310 8.552953 5.977898 5.006106 10.028391 10.561947 7.772447 7.088756 4.595419 2.496509 10.361940 11.411134 7.665753 8.974833 8.436554 2.532426 7.722826 5.931575 7.020819 0.000000 4.640155 6.708266 2.832698 5.242371 5.369185 5.682722 4.476500 5.880962 4.161207 5.035356 2.879541 5.655440 6.566689 6.981233 2.201690 4.840401 3.838199 5.848797 5.865628 7.135223 6.772258 7.611332 1.106773 3.665617 3.240321 4.109168 3.231537 3.883816 6.073589 6.581199 7.508140 7.646394 2.547296 3.110703 4.747721 5.658484 6.365235 7.871992 2.642385 4.859816 7.826738 8.650949 0.000000 5.571335 7.825585 4.114398 6.254393 7.074478 7.388294 5.984667 7.357861 5.848099 6.629820 3.545207 6.285723 8.221543 8.704046 2.198071 5.192214 5.089768 7.065718 7.310599 8.671526 8.321294 9.269773 1.105040 3.832298 4.986045 5.641634 3.842440 4.364766 6.556819 7.225734 9.174450 9.401475 2.539599 2.522106 5.249711 5.725417 7.654333 9.322189 4.185966 5.927284 9.336040 10.319545 1.781584 0.000000 5.429020 7.836728 3.478594 6.672903 6.784381 7.111622 5.673200 7.266542 5.520843 6.530704 2.852754 6.913100 7.957934 8.306880 2.201444 5.825590 4.761498 7.165986 7.046102 8.428073 8.068201 8.893829 1.107014 4.754096 4.619538 5.712936 2.653816 3.848288 7.422731 7.736520 8.931286 8.912812 3.114122 2.553406 5.544007 6.471083 7.414619 9.092489 3.325464 6.451348 9.104028 9.873196 1.791162 1.786077 0.000000 7.843349 5.438099 6.684705 3.479839 7.111218 6.785356 7.268431 5.677244 6.534545 5.522969 6.932049 2.852975 8.301853 7.959461 5.853537 2.201384 7.172644 4.767178 8.424998 7.050265 8.887874 8.071107 4.767057 1.106998 5.722757 4.620935 7.432942 7.762781 2.653599 3.848419 8.905507 8.932389 5.584286 6.503279 3.114079 2.552881 9.088541 7.420104 6.462342 3.321905 9.864691 9.107177 4.224962 4.189548 5.409882 0.000000 7.801507 5.587975 6.238189 4.114194 7.375325 7.068521 7.337324 5.989195 6.615089 5.843611 6.273294 3.545300 8.687018 8.221049 5.188260 2.198283 7.044472 5.098230 8.648042 7.319528 9.248048 8.327202 3.820528 1.105032 5.631629 4.974586 6.538037 7.217418 3.842395 4.365309 9.385587 9.172935 5.254993 5.724694 2.539428 2.522656 9.295722 7.668543 5.914364 4.177097 10.296067 9.344512 3.461592 3.216578 4.167334 1.786069 0.000000 6.696252 4.655168 5.239757 2.832425 5.673607 5.365516 5.868614 4.481685 5.027387 4.158968 5.658773 2.878998 6.967436 6.567087 4.853024 2.201797 5.838943 3.846893 7.118732 5.873474 7.594419 6.777449 3.672460 1.106783 4.107886 3.231869 6.071153 6.588068 3.230238 3.883690 7.632345 7.507684 4.768402 5.673700 2.547811 3.110748 7.853679 6.376757 4.860027 2.631522 8.632024 7.833513 2.864016 3.479179 4.221788 1.791100 1.781519 0.000000 C20H24N2O2 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 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,15,16,21,22,13,14,19,20,11,12,9,10,5,6,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5s7;s6s8;s3;s4;s5;s6;s11;s12;s1s3s7;s2s4s8;s7;s8;s13s19;s14s20;s15;s16;s9;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2379936 0.1500118 0.0981064 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= 18528 NPrTT= 94104 LenC2= 15544 LenP2D= 47193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.66471177567 -1034.47356651687 0.191145258795 -1034.91418893503 -0.440622418160 -1034.99550861026 -0.081319675228 -1035.15181947354 -0.156310863280 -1035.16397142642 -0.012151952881 -1035.16516369294 -0.001192266520 -1035.16547490933 -0.000311216394 -1035.16550706538 -0.000032156041 -1035.16570326224 -0.000196196865 -1035.16570200635 0.000001255887 -1035.16570373419 -0.000001727838 -1035.16570374046 -0.000000006269 -1035.16570380504 -0.000000064575 -1035.16570381139 -0.000000006358 -1035.16570381155 -0.000000000154 -1035.16570381158 -0.000000000035 -1035.16570381161 -0.000000000024 -1035.16570381 18 1.029871802785e+03 -6.241605067413e+03 2.260093546189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049288. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.17D+02 9.58D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.78D+02 2.72D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.99D-01 6.77D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.47D-04 1.04D-03. 91 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.41D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.87D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.22D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.46D-15 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.855 -0.090 283.665 29.133 0.174 151.418 557.620 -0.070 484.707 102.550 0.579 282.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5410S 2018-03-15T03:44:18.000+01:00 -18.73138 -18.73137 -14.02917 -14.02917 -10.00298 -10.00296 -9.93458 -9.93444 -9.93426 -9.93422 -9.93023 -9.93023 -9.92572 -9.92570 -9.92137 -9.92136 -9.91970 -9.91968 -9.91598 -9.91594 -9.90089 -9.90073 -9.89315 -9.89300 -0.94430 -0.94429 -0.84500 -0.84493 -0.80627 -0.78603 -0.72655 -0.71521 -0.71264 -0.69671 -0.69208 -0.66850 -0.63405 -0.63136 -0.58951 -0.57934 -0.57547 -0.55115 -0.54845 -0.52964 -0.52610 -0.52512 -0.50519 -0.46909 -0.45757 -0.44754 -0.44062 -0.42989 -0.42768 -0.41077 -0.40937 -0.39802 -0.39739 -0.39427 -0.38899 -0.38712 -0.38368 -0.37003 -0.36961 -0.35880 -0.35785 -0.34966 -0.34932 -0.34187 -0.33027 -0.32875 -0.32573 -0.31399 -0.31166 -0.31037 -0.30839 -0.30678 -0.30498 -0.29965 -0.29881 -0.26043 -0.24202 -0.24106 -0.22062 -0.21711 -0.21643 -0.20479 -0.20251 -0.08150 -0.07335 -0.07094 -0.03057 0.00006 0.01473 0.03390 0.04468 0.07390 0.08272 0.08807 0.09026 0.09875 0.09988 0.10362 0.10958 0.11282 0.11668 0.11990 0.12587 0.13229 0.13622 0.13748 0.14359 0.14681 0.14945 0.15333 0.15472 0.16566 0.16790 0.17253 0.17815 0.17993 0.18199 0.19022 0.19350 0.19512 0.19583 0.20147 0.20770 0.21003 0.21102 0.21963 0.22571 0.23607 0.24201 0.24290 0.24361 0.25327 0.25966 0.26017 0.26708 0.27017 0.27196 0.27607 0.28113 0.28915 0.28930 0.29771 0.29830 0.29981 0.31335 0.31486 0.31944 0.32433 0.33619 0.34113 0.34146 0.34752 0.34819 0.35744 0.35911 0.36338 0.37222 0.37409 0.37886 0.38262 0.38577 0.38653 0.39252 0.39563 0.39803 0.39816 0.41241 0.41499 0.42897 0.43056 0.43244 0.44092 0.44140 0.44913 0.45049 0.45867 0.47362 0.47819 0.48841 0.48937 0.49234 0.50495 0.51262 0.52433 0.52489 0.55585 0.55691 0.55966 0.58998 0.60298 0.61040 0.61387 0.62385 0.62643 0.63273 0.63590 0.65433 0.66301 0.67075 0.67287 0.70878 0.72548 0.73876 0.77412 0.78138 0.79534 0.80383 0.82021 0.82808 0.84656 0.85333 0.88200 0.88516 0.89371 0.89646 0.90094 0.92179 0.92365 0.93467 0.95183 0.95308 0.95877 0.95908 0.98712 0.99480 1.00318 1.00673 1.02597 1.03102 1.05096 1.05847 1.06688 1.08525 1.08796 1.10076 1.10238 1.11803 1.11815 1.13573 1.14116 1.14352 1.15153 1.15537 1.16945 1.20609 1.21416 1.23516 1.24061 1.26159 1.27460 1.31522 1.32121 1.33035 1.33570 1.43264 1.43504 1.46698 1.47025 1.69667 1.69728 22.26078 22.42553 22.49122 22.49420 22.50282 22.51971 22.54548 22.59504 22.59743 22.60228 22.60437 22.62517 22.64124 22.64946 22.65498 22.70038 22.70153 22.71839 22.77020 22.78896 31.48513 31.48767 41.56356 41.56393 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 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276494 -0.276404 -0.388584 -0.388643 0.348353 0.348267 0.303401 0.303396 -0.530324 -0.530842 -0.367135 -0.366850 -0.400479 -0.400424 -0.344502 -0.344314 0.118104 0.117947 -0.382872 -0.382920 -0.225639 -0.225613 -0.677550 -0.677446 0.223089 0.223424 0.206413 0.259084 0.206567 0.259284 0.245180 0.245175 0.228014 0.204860 0.227420 0.204871 0.278826 0.278725 0.309909 0.310015 0.232645 0.232640 0.202963 0.224858 0.207990 0.208215 0.224999 0.202402 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 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.276494 -0.276404 -0.078675 -0.078627 0.348353 0.348267 0.303401 0.303396 -0.307235 -0.307417 0.098362 0.099001 -0.155299 -0.155249 0.088372 0.087977 0.118104 0.117947 -0.104046 -0.104195 0.007006 0.007026 -0.041740 -0.041830 0.00000 1.17763545e-03 2.24777206e-01 -3.98281544e-03 3.06854656e+02 -9.01727640e-02 2.83664716e+02 2.91330317e+01 1.74180131e-01 1.51418451e+02 -5.4809 -5.0509 -0.0002 0.0003 0.0006 4.2168 13.2326 15.1818 25.1053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5710 15.0389 25.0898 37.6934 39.0344 42.0193 56.0752 69.9719 71.7635 90.5100 97.4439 142.3182 144.1843 168.6802 198.1359 228.1077 228.8632 242.9566 254.0921 272.6267 293.3364 306.4536 317.0765 323.6642 363.3915 375.2358 404.7206 406.6679 464.9423 470.6580 498.4466 510.2421 524.2480 550.0355 552.6785 587.6944 617.8091 659.2328 663.6132 701.5531 703.7606 724.4900 727.5767 742.0752 750.5289 762.7898 800.0998 819.6000 828.4401 852.8255 861.9164 862.4175 892.4758 906.1916 910.7183 925.5805 936.9530 943.2027 974.4618 982.0328 986.5310 990.0482 999.0302 999.2029 1053.3620 1068.0223 1071.9458 1092.6028 1092.7090 1097.4296 1099.7928 1134.0302 1134.2513 1147.3881 1151.6465 1180.7654 1186.9682 1243.3030 1245.9184 1251.2016 1262.4251 1282.6173 1285.8361 1304.2948 1304.9698 1311.6846 1340.3053 1340.4498 1360.2056 1360.9104 1372.1945 1376.9276 1386.5086 1387.0564 1413.1424 1423.6074 1449.3200 1449.9233 1462.5230 1462.9479 1463.5753 1477.2280 1477.6199 1477.6642 1481.6798 1487.6528 1496.0811 1499.4516 1578.0828 1579.8569 1594.4390 1603.2326 1613.1352 1614.5813 2968.9847 2969.7663 2987.7471 2987.8442 2995.1617 2995.6102 3039.5984 3040.2753 3066.4313 3067.5707 3071.1831 3071.7956 3076.6860 3076.8465 3113.4354 3118.4519 3130.5985 3133.3842 3149.9435 3152.1286 3169.1786 3169.4961 3566.5048 3566.6063 3.1764 3.2727 4.1029 4.2324 4.5101 5.5941 5.9791 3.3616 4.2770 2.0749 2.1501 3.1372 3.8785 3.7615 3.5672 1.2570 1.2821 4.0400 4.4477 5.9048 4.7262 3.4764 3.7191 4.3632 2.6697 2.6443 2.9906 3.1799 3.0755 2.2141 2.5438 5.5822 3.7527 1.3183 1.3074 5.2689 7.1340 6.1262 5.8159 3.0160 1.8882 3.3022 2.8198 4.6605 1.4578 1.5358 2.5566 1.6198 1.4939 2.6239 2.1750 2.2046 1.5061 1.8025 1.9541 1.9780 1.3924 1.4575 2.1683 2.0437 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