Gaussian 09 GINC-KIMIK2080 CBGUSER 000268881 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11830.inp" -scrdir="/scratch/" chk=000268881.chk nprocshared=4 mem=3GB #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 000268881 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 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 3 9 32 8 10 4 8 23 5 24 25 6 26 27 7 28 29 8 30 31 11 12 15 16 13 33 14 34 17 35 17 36 18 37 19 38 21 20 39 20 40 22 41 42 43 44 45 46 1.487 1.4266 1.0235 1.2876 1.4274 1.5448 1.5362 1.1287 1.533 1.1072 1.1082 1.5345 1.1068 1.1075 1.5343 1.1067 1.1084 1.5107 1.1093 1.1096 1.4113 1.4105 1.4089 1.4061 1.3945 1.0862 1.3919 1.09 1.4024 1.0891 1.4052 1.0893 1.3926 1.0893 1.396 1.0873 1.4947 1.4062 1.0889 1.4024 1.0885 1.4947 1.0995 1.0971 1.0986 1.0972 1.0987 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 3 3 9 8 1 1 1 4 4 8 3 3 3 5 5 24 4 4 4 6 6 26 5 5 5 7 7 28 6 6 6 8 8 30 2 2 3 1 1 11 2 2 15 9 9 13 9 9 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 17 17 17 41 41 42 20 20 20 44 44 45 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 32 32 10 4 8 23 8 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 3 7 7 11 12 12 15 16 16 13 33 33 14 34 34 17 35 35 17 36 36 18 37 37 19 38 38 14 21 21 20 39 39 20 40 40 19 22 22 41 42 43 42 43 43 44 45 46 45 46 46 118.5077 112.1265 113.7523 124.9054 113.3484 107.3746 108.848 109.1847 109.0065 108.9946 112.6317 109.5271 108.7177 110.1425 109.7985 105.7843 111.6395 110.1549 109.5741 110.004 109.7201 105.5688 111.9169 110.0044 109.7278 109.6576 109.4173 105.9389 110.3495 110.798 109.9591 109.2872 111.1727 105.1657 116.4379 127.9515 115.5922 118.8211 121.5084 119.4839 118.5618 121.031 120.16 119.8769 120.5024 119.6156 119.9299 119.9538 120.1039 120.8029 119.2917 119.9053 120.8279 119.4479 119.7238 119.5797 119.7672 120.6499 119.6429 120.1171 120.2322 119.0763 120.9238 119.9988 120.6518 119.582 119.7657 120.5804 119.4143 120.0052 119.3839 119.8351 120.7797 110.971 112.6517 111.4738 107.0617 107.3599 107.0409 112.7281 111.5381 110.9116 107.0504 107.0472 107.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 9 9 9 32 32 32 3 3 32 32 10 10 8 8 1 1 1 8 8 8 23 23 23 1 1 4 4 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 1 1 12 12 1 1 11 11 2 2 16 16 2 2 15 15 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 36 10 10 37 37 10 10 38 38 13 13 13 14 14 14 15 15 39 39 16 16 40 40 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 3 3 3 3 3 3 9 9 9 9 8 8 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 4 8 23 4 8 23 11 12 11 12 3 7 15 16 5 24 25 5 24 25 5 24 25 2 7 2 7 2 7 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 2 3 2 3 2 3 13 33 13 33 14 34 14 34 18 37 18 37 19 38 19 38 17 35 17 35 17 36 17 36 14 21 14 21 13 21 13 21 20 39 20 39 20 40 20 40 41 42 43 41 42 43 19 22 19 22 18 22 18 22 44 45 46 44 45 46 86.4454 -152.8839 -35.033 -49.2496 71.4211 -170.728 -150.7675 34.2242 -15.7521 169.2395 178.6268 0.2644 110.1295 -75.573 67.6228 -55.3138 -170.4581 -52.0187 -174.9552 69.9005 -170.9877 66.0757 -49.0686 111.0287 -70.403 -125.7034 52.8649 -6.7269 171.8414 54.6828 -67.8404 176.4413 177.2745 54.7512 -60.967 -66.6228 170.8539 55.1357 -54.7113 -176.8764 66.9547 67.8983 -54.2669 -170.4357 -176.3855 61.4494 -54.7195 53.2084 -67.9711 176.2012 175.5717 54.3922 -61.4355 -68.636 170.1845 54.3568 124.5239 -53.8503 -113.4016 68.2242 2.2421 -176.1321 -174.676 4.4978 0.4354 179.6093 174.7816 -3.9379 -0.1944 -178.9138 174.4361 -4.928 0.0874 -179.2766 -174.0248 4.9625 0.1821 179.1694 -0.5655 179.5362 -179.7468 0.355 0.0789 -179.6717 178.7964 -0.9543 0.4453 -179.9349 -179.6571 -0.0373 -0.2002 -179.8236 179.5498 -0.0737 -0.1379 -179.894 179.2204 -0.5356 -0.4046 179.5087 -179.3907 0.5226 -113.4965 6.5319 126.8898 66.1199 -173.8518 -53.4938 -0.0805 -179.6621 179.6751 0.0935 0.3543 179.9319 -179.5585 0.0191 -172.6912 -52.2212 67.2886 7.7331 128.2031 -112.2871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13469 LenP2D= 41878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00423 0.00507 0.00562 0.00626 0.00818 0.00837 0.00877 0.01470 0.01528 0.01553 0.01667 0.01865 0.01924 0.02007 0.02018 0.02057 0.02064 0.02069 0.02080 0.02092 0.02104 0.02109 0.02114 0.02121 0.02129 0.02187 0.02276 0.02487 0.02911 0.04044 0.04244 0.04448 0.04769 0.04873 0.04980 0.05444 0.05778 0.06274 0.06583 0.07117 0.07167 0.07169 0.07183 0.07218 0.08118 0.08171 0.08302 0.08400 0.08960 0.10198 0.12077 0.13706 0.14930 0.15406 0.15765 0.15982 0.15996 0.15999 0.16000 0.16000 0.16002 0.16002 0.16005 0.16007 0.16013 0.16043 0.16093 0.16214 0.17590 0.21659 0.21960 0.22021 0.22482 0.22896 0.23098 0.23232 0.23926 0.24558 0.24985 0.25023 0.25322 0.27198 0.27360 0.27734 0.28289 0.28573 0.29714 0.30316 0.31473 0.32393 0.32651 0.32763 0.32791 0.32874 0.32894 0.32913 0.32942 0.32956 0.33026 0.33676 0.33731 0.33825 0.33847 0.33967 0.33997 0.34178 0.34881 0.34896 0.34911 0.34945 0.34985 0.35056 0.35195 0.35344 0.36285 0.40287 0.41157 0.41430 0.41456 0.41891 0.44376 0.44453 0.44833 0.44986 0.45277 0.45603 0.46684 0.46953 0.48216 0.52595 0.72123 RFO step: Lambda=-4.14555549D-07. 1 2 3 0.00152961 0.00000398 0.00000000 0.00000547 0.00000542 0.00000542 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 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 A85 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 D117 D118 D119 D120 D121 D122 2.77435 2.65480 1.92711 2.46820 2.69219 2.93696 2.91081 2.09539 2.92872 2.09323 2.09163 2.92446 2.09633 2.09137 2.94406 2.09081 2.09553 2.87514 2.09402 2.08397 2.69212 2.69421 2.68632 2.68643 2.66272 2.07562 2.66497 2.06803 2.68089 2.07379 2.68031 2.07478 2.66069 2.06931 2.66882 2.07174 2.87242 2.68605 2.07356 2.67804 2.07309 2.87100 2.09299 2.08686 2.09064 2.08588 2.08990 2.09223 2.17382 2.04829 2.04099 2.17479 1.91580 1.96289 1.92194 1.88264 1.91161 1.86769 1.96323 1.90566 1.88397 1.93587 1.90405 1.86790 1.94614 1.92754 1.90987 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0.00037 0.00034 0.00039 0.00039 0.00041 0.00042 0.00042 0.00044 0.00002 0.00019 -0.00018 -0.00001 0.00021 0.00003 0.00024 0.00006 -0.00035 -0.00035 -0.00035 -0.00017 -0.00017 -0.00017 2.77461 2.65495 1.92702 2.46813 2.69195 2.93706 2.91088 2.09518 2.92869 2.09330 2.09170 2.92445 2.09633 2.09136 2.94379 2.09082 2.09557 2.87513 2.09411 2.08401 2.69203 2.69415 2.68657 2.68643 2.66296 2.07562 2.66503 2.06802 2.68090 2.07382 2.68043 2.07482 2.66064 2.06933 2.66896 2.07177 2.87254 2.68622 2.07360 2.67805 2.07314 2.87102 2.09305 2.08696 2.09072 2.08596 2.08997 2.09231 2.17312 2.04817 2.04110 2.17523 1.91595 1.96310 1.92165 1.88251 1.91179 1.86755 1.96360 1.90575 1.88406 1.93582 1.90384 1.86757 1.94617 1.92770 1.90977 1.90402 1.91967 1.85431 1.94471 1.92471 1.90859 1.91149 1.90575 1.86686 1.91954 1.89608 1.93854 1.87942 1.94268 1.88570 2.04719 2.23410 2.00152 2.08624 2.13337 2.06357 2.07242 2.13732 2.06918 2.10706 2.08688 2.08923 2.09480 2.09808 2.09026 2.12247 2.07713 2.08359 2.13357 2.07015 2.07946 2.10176 2.07203 2.10938 2.10122 2.08538 2.09614 2.04488 2.12051 2.11775 2.12046 2.08051 2.08215 2.11941 2.08082 2.08296 2.05391 2.10947 2.11962 1.94813 1.94284 1.94819 1.87464 1.86754 1.87853 1.94563 1.94563 1.94338 1.88139 1.87626 1.86785 2.83226 -1.35484 0.72623 -0.08435 2.01174 -2.19037 -3.01833 0.12069 -0.10089 3.03812 3.03923 -0.07122 2.19392 -1.04829 1.18668 -0.97051 -2.99494 -0.95777 -3.11495 1.14380 -2.98453 1.14147 -0.88297 2.04715 -1.12145 -2.12071 0.99388 -0.06521 3.04938 0.96566 -1.15451 3.09332 3.10601 0.98584 -1.04951 -1.12447 3.03854 1.00319 -0.93404 -3.06064 1.17438 1.19982 -0.92678 -2.97495 -3.05597 1.10061 -0.94756 0.93169 -1.12129 3.09018 3.06594 1.01295 -1.05876 -1.17838 3.05181 0.98010 2.11796 -0.99317 -2.10192 1.07013 -0.03811 3.13395 3.13460 -0.00072 -0.00452 -3.13984 -3.13083 0.02150 0.00822 -3.12264 3.07509 -0.07214 0.03014 -3.11708 -3.05148 0.05797 -0.01033 3.09912 0.00013 -3.13894 3.13544 -0.00363 -0.00780 3.13564 3.12310 -0.01664 0.00059 3.13194 3.13966 -0.01218 0.00327 -3.12810 -3.14018 0.01164 -0.02898 3.12469 3.11836 -0.01115 -0.01140 3.12999 -3.12065 0.02073 -1.93815 0.15638 2.25590 1.19277 -2.99589 -0.89637 0.00708 -3.11373 3.13658 0.01578 0.01307 3.13375 -3.12831 -0.00764 -3.00903 -0.90569 1.17889 0.15415 2.25748 -1.94112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.005928 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.841570e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 3 9 32 8 10 4 8 23 5 24 25 6 26 27 7 28 29 8 30 31 11 12 15 16 13 33 14 34 17 35 17 36 18 37 19 38 21 20 39 20 40 22 41 42 43 44 45 46 1.4681 1.4049 1.0198 1.3061 1.4246 1.5542 1.5403 1.1088 1.5498 1.1077 1.1068 1.5476 1.1093 1.1067 1.5579 1.1064 1.1089 1.5215 1.1081 1.1028 1.4246 1.4257 1.4215 1.4216 1.4091 1.0984 1.4102 1.0944 1.4187 1.0974 1.4184 1.0979 1.408 1.095 1.4123 1.0963 1.52 1.4214 1.0973 1.4172 1.097 1.5193 1.1076 1.1043 1.1063 1.1038 1.1059 1.1072 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A85 3 3 9 8 1 1 1 4 4 8 3 3 3 5 5 24 4 4 4 6 6 26 5 5 5 7 7 28 6 6 6 8 8 30 2 2 3 1 1 11 2 2 15 9 9 13 9 9 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 17 17 17 41 41 42 20 20 20 44 44 45 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 32 32 10 4 8 23 8 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 3 7 7 11 12 12 15 16 16 13 33 33 14 34 34 17 35 35 17 36 36 18 37 37 19 38 38 14 21 21 20 39 39 20 40 40 19 22 22 41 42 43 42 43 43 44 45 46 45 46 46 124.5509 117.3584 116.94 124.6062 109.7671 112.4652 110.1191 107.867 109.5269 107.0105 112.4849 109.1863 107.9434 110.917 109.0943 107.0229 111.5056 110.44 109.4273 109.1033 109.9841 106.2435 111.4228 110.2839 109.3472 109.5227 109.1863 106.9675 109.9441 108.6286 111.0694 107.7295 111.304 108.0492 117.2923 127.9875 114.6969 119.5293 122.2628 118.2078 118.7618 122.432 118.5617 120.7413 119.559 119.6988 120.0369 120.2091 119.7509 121.612 119.0003 119.3876 122.2472 118.5988 119.154 120.4133 118.7338 120.8521 120.3922 119.4725 120.1105 117.1533 121.4948 121.3492 121.4988 119.1956 119.3021 121.4275 119.2204 119.3521 117.6816 120.8667 121.4408 111.6179 111.3129 111.6242 107.4114 107.0033 107.6321 111.4757 111.4752 111.3428 107.7964 107.5045 107.0234 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 9 9 9 32 32 32 3 3 32 32 10 10 8 8 1 1 1 8 8 8 23 23 23 1 1 4 4 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 1 1 12 12 1 1 11 11 2 2 16 16 2 2 15 15 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 36 10 10 37 37 10 10 38 38 13 13 13 14 14 14 15 15 39 39 16 16 40 40 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 3 3 3 3 3 3 9 9 9 9 8 8 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 4 8 23 4 8 23 11 12 11 12 3 7 15 16 5 24 25 5 24 25 5 24 25 2 7 2 7 2 7 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 2 3 2 3 2 3 13 33 13 33 14 34 14 34 18 37 18 37 19 38 19 38 17 35 17 35 17 36 17 36 14 21 14 21 13 21 13 21 20 39 20 39 20 40 20 40 41 42 43 41 42 43 19 22 19 22 18 22 18 22 44 45 46 44 45 162.3321 -77.5756 41.6744 -4.9986 115.0938 -125.6563 -173.0105 6.846 -5.6317 174.2248 174.1676 -3.9711 125.5762 -60.1905 67.9831 -55.5994 -171.6077 -54.8689 -178.4515 65.5403 -171.0016 65.4158 -50.5925 117.3835 -64.2311 -121.431 56.9544 -3.6642 174.7212 55.3472 -66.1359 177.2499 177.9607 56.4776 -60.1367 -64.3963 174.1206 57.5063 -53.5681 -175.4201 67.224 68.6878 -53.1642 -170.5201 -175.1484 62.9996 -54.3562 53.4071 -64.2502 177.0477 175.6989 58.0416 -60.6605 -67.4792 174.8635 56.1614 121.2688 -56.9107 -120.5171 61.3035 -2.2348 179.5858 179.5788 -0.0584 -0.2834 -179.9207 -179.3831 1.2603 0.4752 -178.8814 176.1651 -4.1509 1.706 -178.6099 -174.8281 3.3603 -0.5838 177.6047 0.0367 -179.8337 179.6735 -0.1969 -0.435 179.6696 178.9246 -0.9708 0.0214 179.4328 179.8913 -0.6973 0.179 -179.2334 -179.9262 0.6615 -1.6429 179.0376 178.6798 -0.6396 -0.6447 179.345 -178.8215 1.1682 -111.0697 8.9375 129.2301 68.317 -171.6757 -51.3831 0.4042 -178.4144 179.723 0.9044 0.7372 179.5486 -179.2525 -0.4411 -172.3846 -51.8727 67.566 8.8416 129.3535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322288 0.000000 1.486993 2.403932 0.000000 2.533403 3.502856 1.544751 0.000000 3.132906 4.124770 2.561005 1.532972 0.000000 3.694798 3.577567 2.994959 2.537653 1.534514 0.000000 3.083003 2.516458 2.578182 2.975789 2.542888 1.534265 0.000000 2.436233 1.287559 1.536175 2.511115 2.923537 2.499654 1.510714 0.000000 1.426580 4.413651 2.504233 3.330374 4.158122 4.995482 4.504897 3.727160 0.000000 4.588791 1.427371 3.775741 4.740470 5.101712 4.178078 3.033490 2.408004 5.738596 0.000000 2.442923 5.674644 3.740240 4.317882 4.835232 5.774581 5.369951 4.878628 1.411256 6.933826 0.000000 2.475416 4.600521 2.968431 3.835373 5.013589 5.845319 5.342296 4.240105 1.410455 5.956412 2.437294 0.000000 3.719974 6.802057 4.903040 5.442625 6.090594 7.116218 6.730482 6.123707 2.428364 8.083839 1.394502 2.800184 0.000000 3.739173 5.940597 4.344259 5.066861 6.228121 7.169949 6.706218 5.629700 2.426027 7.267855 2.799586 1.391850 2.420074 0.000000 5.177380 2.438268 4.688974 5.868559 6.221252 5.303892 3.955260 3.405601 6.220274 1.408852 7.323561 6.415142 8.402170 7.629047 0.000000 5.604467 2.466508 4.582311 5.181744 5.376224 4.255134 3.486752 3.206071 6.818095 1.406078 8.025388 7.044326 9.218333 8.382642 2.439765 0.000000 4.239248 6.930821 5.161033 5.769248 6.705343 7.738211 7.320112 6.453497 2.815745 8.245493 2.431931 2.432380 1.402401 1.405217 8.553247 9.392001 0.000000 6.537342 3.712376 6.023292 7.110754 7.350160 6.265519 4.988752 4.661734 7.604399 2.420950 8.679200 7.797225 9.760903 8.991471 1.392554 2.802707 9.917398 0.000000 6.882708 3.733948 5.945002 6.563105 6.659860 5.418016 4.634202 4.523288 8.101464 2.422337 9.279610 8.322177 10.471207 9.637740 2.804390 1.396045 10.647891 2.424755 0.000000 7.292881 4.228623 6.566354 7.420336 7.551413 6.324947 5.283632 5.126801 8.455178 2.804988 9.580040 8.662992 10.725395 9.920213 2.431763 2.430564 10.895178 1.406246 1.402379 0.000000 5.733512 8.340723 6.623158 7.176747 8.131692 9.213034 8.814507 7.923991 4.310436 9.641275 3.804184 3.796249 2.521001 2.511816 9.889266 10.803174 1.494735 11.233579 12.043811 12.250996 0.000000 8.759118 5.722557 8.058068 8.882735 8.946837 7.650519 6.660384 6.606284 9.921102 4.299623 11.020404 10.124396 12.160204 11.359984 3.794906 3.802667 12.331684 2.510577 2.519137 1.494680 13.669082 0.000000 2.137629 2.481689 1.128677 2.189935 3.519170 3.972012 3.522470 2.182293 2.633085 3.901324 4.021830 2.510043 4.958532 3.841875 4.756462 4.752120 4.901914 6.100625 6.100043 6.683800 6.284639 8.172248 0.000000 2.757179 4.413204 2.180683 1.107155 2.178234 3.496821 3.980177 3.473413 3.081569 5.729665 3.906076 3.497563 4.860838 4.536634 6.793770 6.238174 5.138365 8.082129 7.627903 8.458371 6.467508 9.932056 2.556141 0.000000 3.462705 3.523993 2.170964 1.108203 2.174617 2.839580 3.405321 2.818677 4.210370 4.659472 5.305088 4.438591 6.348806 5.645759 5.918864 4.869523 6.506806 7.080115 6.238641 7.228366 7.862786 8.660803 2.432376 1.766751 0.000000 2.887817 4.649122 2.879044 2.178156 1.106840 2.177583 2.858860 3.370940 3.815402 5.650301 4.198882 4.902817 5.477677 6.026778 6.607997 6.095230 6.284128 7.771707 7.348891 8.108741 7.695579 9.501182 3.916414 2.486608 3.090134 0.000000 4.137084 5.050545 3.511938 2.171186 1.107469 2.174415 3.497074 3.923347 5.006306 5.973510 5.591338 5.787384 6.758870 6.916288 7.171268 6.061742 7.357012 8.244334 7.311006 8.316896 8.720080 9.672052 4.338966 2.517718 2.475408 1.763398 0.000000 4.462138 4.513245 3.997069 3.494813 2.177488 1.106707 2.172825 3.456912 5.754717 4.925372 6.347584 6.738945 7.709614 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1.779679 1.784263 0.000000 9.502963 6.313890 8.566414 9.105243 9.050072 7.671090 6.980066 7.089815 9.856326 4.907277 11.046498 9.276390 11.638113 9.992807 4.646873 4.082877 11.174129 3.473376 2.674321 2.180468 12.081018 1.103800 8.724197 10.183071 8.694290 9.715293 9.607093 7.922187 7.137310 7.725069 6.010793 10.208599 11.629494 8.426216 12.607861 9.760185 5.615762 4.767468 3.824880 2.423715 11.704466 13.041493 12.372247 0.000000 9.354297 6.312013 8.625674 9.426754 9.419841 8.068790 7.076370 7.137499 9.466505 4.906816 10.546032 8.766148 10.949147 9.267079 4.190647 4.552333 10.372765 2.835079 3.345532 2.182080 11.114851 1.105925 8.770511 10.485291 9.183738 9.934378 10.136541 8.328692 7.753151 7.625798 6.097168 10.118624 11.209156 8.012017 11.872808 8.949288 4.940150 5.474503 2.726565 3.619154 10.609390 12.074114 11.421504 1.785395 0.000000 9.603208 6.271103 8.678210 9.423708 9.637439 8.399616 7.513740 7.287796 9.759691 4.894472 10.968219 8.947985 11.398981 9.493142 4.246275 4.472486 10.735699 2.936311 3.242010 2.181362 11.501611 1.107161 8.633053 10.443485 9.003334 10.296387 10.293225 8.831857 7.912368 8.227880 6.655712 10.428688 11.689011 8.049289 12.396941 9.077822 5.025425 5.352526 2.921333 3.450930 11.095911 12.524812 11.658285 1.783070 1.779273 0.000000 0.3674423 0.1564323 0.1156642 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= 250 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13881 LenP2D= 43212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.385786449790 -884.527899431380 -0.142112981589 -884.774252884851 -0.246353453471 -884.777377551696 -0.003124666845 -884.801203467740 -0.023825916045 -884.801946914135 -0.000743446394 -884.802053239017 -0.000106324882 -884.802077504760 -0.000024265743 -884.802278394842 -0.000200890082 -884.802287149417 -0.000008754575 -884.802284334616 0.000002814802 -884.802288112352 -0.000003777736 -884.802288181080 -0.000000068729 -884.802288183524 -0.000000002444 -884.802288183572 -0.000000000048 -884.802288183723 -0.000000000151 -884.802288184 16 8.808522091141e+02 -5.362765043543e+03 1.943093238379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75160566e-01 9.98565833e-01 -6.32990737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.007344028 0.006245520 0.010670469 -0.011691748 -0.011335801 0.009184820 -0.005094911 -0.007448406 0.005978821 0.007699771 0.004419187 0.007123890 0.001509197 0.007799493 -0.000798200 -0.002719859 0.009526531 -0.004380154 -0.011971455 -0.007036927 -0.007276849 0.013651158 0.003643573 0.004401079 -0.016449275 0.002526288 -0.011024693 0.017183468 0.004059218 0.000236573 -0.002084167 0.000325839 -0.000625806 -0.007267217 0.001242551 0.003639539 0.002853042 0.000461852 -0.003114442 0.001394397 -0.000288963 0.002642166 0.005599213 -0.003876162 -0.000116335 0.002838375 0.005005813 0.001350047 0.007602923 -0.002263665 0.001369802 -0.000762214 -0.002672838 -0.001778727 -0.002853660 0.002090443 0.000616336 -0.008048388 -0.000373492 -0.001048561 0.009402094 -0.004475492 0.002396385 -0.010576071 -0.003612582 0.000099793 -0.007668031 0.005957620 -0.017673198 0.000855630 -0.001280989 -0.000035719 -0.002149067 -0.000162630 -0.000406086 0.000792596 -0.001045244 -0.002260051 0.000436170 -0.000405906 -0.000279624 -0.000116013 -0.000132392 -0.000585542 0.000649349 -0.000853376 0.001161604 0.002824499 0.001575052 0.000276635 0.002744544 -0.000967773 0.002338235 0.001334314 -0.001681074 -0.002922188 -0.002844121 0.003019846 -0.006589573 -0.000179245 -0.001794235 0.002404164 0.004304182 -0.000179336 -0.002785793 0.001313534 -0.001799278 0.004608873 0.003725012 -0.001337690 -0.000049947 0.002549034 0.004935100 0.002086502 -0.001789243 -0.004797370 -0.001841993 -0.004551501 0.002851580 0.000804534 0.001064637 -0.005130758 0.001935356 0.002180279 0.000949380 -0.004123131 0.002281319 0.001153956 0.004708866 -0.001824351 0.004103747 0.001001657 -0.001288063 -0.002885595 -0.003948156 -0.002204162 -0.004054616 0.002628624 0.017673198 0.005096933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.817360668726 -884.817584312346 -0.000223643620 -884.817581965056 0.000002347289 -884.817587065573 -0.000005100517 -884.817568972892 0.000018092681 -884.817575315675 -0.000006342782 -884.817574252613 0.000001063061 -884.817575500073 -0.000001247459 -884.817575531824 -0.000000031751 -884.817575532597 -0.000000000773 -884.817575532741 -0.000000000144 -884.817575532759 -0.000000000018 -884.817575533 12 8.800934453011e+02 -5.407596907491e+03 1.966025379512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.003861 -13.996884 -9.950667 -9.940378 -9.932587 -9.932557 -9.908862 -9.907912 -9.907276 -9.907071 -9.901862 -9.900422 -9.899465 -9.897984 -9.896974 -9.890376 -9.888339 -9.887880 -9.887014 -9.885360 -9.880583 -9.877924 -0.862531 -0.842132 -0.770687 -0.757799 -0.741678 -0.695806 -0.689612 -0.669315 -0.666512 -0.658084 -0.649224 -0.611738 -0.594243 -0.570379 -0.547497 -0.542395 -0.536297 -0.522075 -0.511327 -0.485150 -0.469721 -0.459897 -0.433818 -0.420169 -0.413821 -0.405737 -0.401612 -0.392705 -0.387571 -0.382875 -0.373438 -0.369259 -0.367640 -0.366601 -0.363960 -0.356769 -0.355991 -0.349211 -0.340116 -0.330199 -0.321554 -0.320441 -0.315281 -0.307425 -0.303740 -0.296992 -0.293866 -0.292556 -0.285161 -0.279030 -0.261225 -0.242579 -0.227928 -0.220152 -0.207569 -0.178298 -0.154338 -0.056823 -0.032898 -0.020935 -0.011158 -0.001674 0.055380 0.076398 0.090798 0.094167 0.097693 0.103373 0.106897 0.109806 0.111972 0.115596 0.117944 0.125325 0.131167 0.138097 0.143883 0.148006 0.149927 0.157676 0.160827 0.164623 0.165453 0.167850 0.168455 0.173916 0.177628 0.180854 0.183281 0.189143 0.192422 0.196489 0.200855 0.204633 0.208055 0.213165 0.215262 0.217650 0.225808 0.231418 0.237885 0.252888 0.256533 0.262028 0.263803 0.271784 0.275692 0.279810 0.284066 0.296426 0.303702 0.310988 0.313170 0.315944 0.320595 0.323298 0.329560 0.342898 0.345424 0.350383 0.356356 0.359134 0.362229 0.365694 0.375002 0.377488 0.380188 0.384141 0.390335 0.395494 0.403021 0.405509 0.408116 0.412707 0.415748 0.420429 0.424359 0.426488 0.432463 0.436671 0.438618 0.443843 0.451234 0.456483 0.460619 0.464136 0.481770 0.492717 0.494501 0.506865 0.510464 0.521581 0.530682 0.546013 0.546345 0.555064 0.559430 0.574995 0.616952 0.621823 0.627694 0.637602 0.640252 0.650645 0.655709 0.663237 0.667040 0.688218 0.691017 0.726055 0.743638 0.751543 0.762147 0.775330 0.779716 0.803095 0.827179 0.863425 0.879272 0.885661 0.900085 0.906048 0.912072 0.938594 0.944203 0.955956 0.970912 0.978659 0.985662 1.001733 1.013052 1.021381 1.033971 1.044397 1.052612 1.057900 1.072526 1.078164 1.082167 1.090238 1.104390 1.104969 1.117196 1.135028 1.146094 1.167326 1.174020 1.184228 1.197874 1.222067 1.243017 1.270850 1.279761 1.297272 1.316145 1.338558 1.351753 1.378143 1.386604 1.448143 1.470364 1.512326 1.516246 1.638849 22.312324 22.329012 22.459649 22.545085 22.566131 22.573082 22.583220 22.597066 22.608815 22.622524 22.630588 22.638195 22.659033 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0.26996 0.50937 0.26733 0.51147 0.26628 0.50863 0.26470 0.50765 0.26065 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 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 -0.457277 -0.081259 -0.207786 -0.502087 -0.421079 -0.394369 -0.520247 0.154271 0.444655 0.272470 -0.441947 -0.366851 -0.401169 -0.377544 -0.393850 -0.378211 0.445013 -0.340735 -0.409798 0.440521 -0.814320 -0.810009 0.279579 0.226318 0.226304 0.195144 0.221699 0.214792 0.207354 0.242698 0.253631 0.283686 0.208746 0.272468 0.222157 0.221715 0.245504 0.235631 0.227870 0.227615 0.226441 0.218330 0.223306 0.222249 0.226669 0.231702 0.00000 -4.79903442e-01 9.60407055e-01 -7.14786431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2198 2.4411 -1.8168 3.2784 -125.2059 -113.4657 -135.0771 2.7321 -1.5971 -6.0557 -0.6230 11.1172 -10.4942 2.7321 -1.5971 -6.0557 -75.4054 -30.2764 1.3478 -8.6320 -31.2168 -23.8526 4.8122 -6.8035 5.4659 -7.0761 -8242.0915 -3355.9027 -656.8896 -40.4019 72.4983 0.3347 284.1585 226.9022 307.7034 -1885.7748 -1601.0991 -683.2200 61.5850 58.4996 -13.9241 0 -884.8175755 7.119E-9 4.376E-5 -0.4631758,8.2653718,-7.8021961,2.0312688,-1.1874067,-4.5022994 C01 [X(C20H24N2)] -0.4799034 0.9604071 -0.7147864 @ 0.000110569 -0.000018980 -0.000032599 0.000007217 -0.000131831 -0.000102339 -0.000034121 -0.000017490 0.000045835 0.000017720 -0.000037106 -0.000030182 -0.000014358 0.000049355 0.000011546 0.000016084 -0.000093474 -0.000019930 -0.000031690 0.000179847 -0.000012609 -0.000031324 -0.000029979 0.000111548 0.000051318 -0.000060182 -0.000022887 0.000049251 0.000203202 0.000030564 -0.000054759 0.000120323 0.000000279 -0.000094133 0.000054689 0.000014829 0.000017426 -0.000065827 -0.000003439 -0.000040460 0.000015859 0.000035790 -0.000066695 -0.000101463 0.000021204 0.000048234 -0.000013969 -0.000021065 0.000042104 0.000041731 -0.000034207 0.000097436 -0.000015577 -0.000000236 -0.000001443 -0.000025610 -0.000001656 -0.000079265 0.000038296 -0.000028885 -0.000010779 -0.000021734 0.000018756 0.000019060 0.000000736 0.000000630 0.000017203 -0.000018022 -0.000071877 -0.000003162 0.000008096 0.000017151 -0.000016911 0.000029621 0.000003570 -0.000019418 0.000005215 -0.000013447 0.000005700 -0.000003416 0.000009476 0.000011195 -0.000002043 -0.000005134 -0.000007852 0.000009327 -0.000002115 0.000036783 -0.000039988 0.000019472 0.000004560 -0.000002342 -0.000006550 -0.000023247 -0.000029223 0.000051132 0.000014430 0.000006455 0.000005747 -0.000007738 0.000014802 0.000013282 0.000013574 -0.000015808 0.000000830 0.000010465 -0.000024672 0.000006777 0.000017114 0.000014948 0.000005291 -0.000026960 0.000014508 0.000015731 -0.000012520 -0.000018802 -0.000006239 -0.000021554 0.000006153 -0.000009067 -0.000008389 -0.000013906 -0.000006798 0.000026675 0.000003638 -0.000009622 -0.000004168 -0.000004992 0.000028112 -0.000016845 0.000021629 -0.000012433 0.000002947 -0.000017305 -0.000022473 -0.000009273 -0.000014686 0.000008237 268.2273999999999 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000268881 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26454.inp" -scrdir="/scratch/" chk=000268881-Freq.chk nprocshared=4 mem=3GB #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 000268881 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 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 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 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 (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| 0.000261 0.000072 0.116969 0.025561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.6604901198 268 624 268 79 79 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 46 46 46 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.453658 0.000000 1.468124 2.433833 0.000000 2.472686 3.488520 1.554170 0.000000 3.076302 4.140679 2.580638 1.549810 0.000000 3.683917 3.595910 3.022619 2.560339 1.547560 0.000000 3.100341 2.543023 2.577949 2.984374 2.565793 1.557928 0.000000 2.501256 1.306113 1.540333 2.501406 2.940296 2.521711 1.521459 0.000000 1.404860 3.888145 2.543321 3.806553 4.462771 4.905296 4.007868 3.286119 0.000000 4.743812 1.424643 3.795159 4.687770 5.075324 4.146545 3.052877 2.418490 5.096492 0.000000 2.444581 5.268044 3.823023 4.863520 5.316888 5.873001 5.055223 4.593454 1.424610 6.408403 0.000000 2.478835 3.485664 3.002006 4.496392 5.345515 5.544975 4.417049 3.389748 1.425713 4.572728 2.445862 0.000000 3.737866 6.097590 5.002598 6.173051 6.691829 7.149425 6.177369 5.640244 2.463149 7.131066 1.409052 2.819128 0.000000 3.755728 4.659878 4.409886 5.888325 6.712723 6.884467 5.671498 4.720093 2.456480 5.557530 2.805226 1.410244 2.420941 0.000000 5.517911 2.449345 4.799165 5.909948 6.342832 5.422530 4.144668 3.520273 5.529681 1.421538 6.744582 4.717944 7.208946 5.381765 0.000000 5.639782 2.494562 4.550302 5.042809 5.183513 4.025002 3.333837 3.144985 6.228223 1.421597 7.532869 5.878672 8.371797 6.936924 2.444191 0.000000 4.285420 5.877169 5.275947 6.641380 7.329155 7.623227 6.474189 5.727809 2.880917 6.793705 2.468525 2.476907 1.418664 1.418359 6.634753 8.139967 0.000000 6.867432 3.743180 6.128726 7.132429 7.434447 6.339274 5.144061 4.762695 6.890164 2.455527 8.057715 6.072810 8.465592 6.625777 1.407975 2.814425 7.840843 0.000000 6.973943 3.776022 5.942914 6.442344 6.490100 5.215227 4.535011 4.502206 7.467472 2.459050 8.734348 7.013049 9.479106 7.938842 2.815929 1.412281 9.149641 2.429046 0.000000 7.532482 4.292250 6.643405 7.391057 7.528606 6.281613 5.337678 5.192696 7.781190 2.870506 8.992540 7.124603 9.547086 7.832707 2.468610 2.467799 9.044630 1.421397 1.417157 0.000000 5.805404 7.170442 6.766794 8.150461 8.844511 9.094699 7.885007 7.145566 4.400897 7.961843 3.865305 3.869779 2.564404 2.562317 7.594881 9.344717 1.520020 8.683420 10.246979 9.976881 0.000000 9.031484 5.810667 8.158519 8.867135 8.934325 7.617826 6.737942 6.696511 9.248279 4.389688 10.422780 8.555715 10.915774 9.170249 3.859370 3.864647 10.359095 2.558193 2.561763 1.519267 11.192886 0.000000 2.122452 2.466675 1.108831 2.190202 3.526581 3.981797 3.493705 2.145100 2.761518 3.882210 4.102042 2.813343 5.105670 4.148136 4.761004 4.757628 5.159993 6.123466 6.122683 6.732948 6.583467 8.245947 0.000000 2.683462 4.399056 2.184940 1.107691 2.203333 3.526255 3.997341 3.467846 3.934000 5.682066 4.801969 4.757472 6.112111 6.074228 6.841644 6.108648 6.690410 8.112758 7.513535 8.436332 8.181544 9.922763 2.552578 0.000000 3.408278 3.432663 2.168055 1.106841 2.179289 2.830540 3.372108 2.754262 4.643358 4.504370 5.813342 5.090510 7.061958 6.483526 5.806168 4.667124 7.384332 6.947200 6.036067 7.075160 8.866447 8.515278 2.436711 1.780431 0.000000 2.817164 4.683275 2.888567 2.198484 1.109328 2.179277 2.871534 3.392116 4.127610 5.661497 4.720740 5.227492 6.114418 6.508039 6.808883 5.919219 6.922537 7.937448 7.205918 8.141817 8.420081 9.550270 3.914644 2.530718 3.102307 0.000000 4.067721 5.048277 3.529466 2.183502 1.106705 2.188697 3.523519 3.932557 5.469144 5.915018 6.258462 6.378267 7.653833 7.749651 7.246208 5.833236 8.344857 8.275721 7.088654 8.236927 9.863178 9.593284 4.349170 2.536957 2.491737 1.772635 0.000000 4.435780 4.535348 4.014808 3.519341 2.192317 1.106410 2.191653 3.477564 5.608566 4.906721 6.409718 6.344336 7.679788 7.625633 6.104224 4.649656 8.251591 6.891581 5.668057 6.730575 9.697258 7.960283 5.028037 4.368635 3.849380 2.476827 2.551820 0.000000 4.430850 3.595835 3.455857 2.858569 2.182124 1.108903 2.189138 2.820469 5.646702 3.961041 6.740520 6.111192 7.992181 7.473847 5.333982 3.531558 8.347666 6.136698 4.676633 5.891171 9.810915 7.179380 4.214953 3.865745 2.681337 3.089704 2.483289 1.780422 0.000000 2.765941 3.219889 2.813607 3.366326 2.828402 2.181274 1.108108 2.137652 3.526746 3.812828 4.341608 4.144060 5.453098 5.297836 4.673969 4.287599 5.894763 5.703716 5.409839 6.050854 7.289844 7.421427 3.813720 4.203482 4.030893 2.687478 3.847469 2.497346 3.093827 0.000000 4.090565 2.726314 3.531636 3.988313 3.527606 2.208750 1.102792 2.179488 4.821137 2.676742 5.859977 5.019740 6.859866 6.164923 3.662726 2.724479 7.024766 4.431320 3.716440 4.483935 8.349194 5.807252 4.313983 5.041946 4.198714 3.874861 4.368838 2.548791 2.516430 1.789217 0.000000 1.019784 4.315683 2.138086 2.526566 2.811345 3.705951 3.459211 3.212090 2.076473 5.567050 2.592289 3.371484 3.995221 4.530832 6.419430 6.327460 4.818835 7.734950 7.669389 8.316595 6.316654 9.803512 2.894428 2.494330 3.604666 2.254640 3.683632 4.301856 4.563293 2.991877 4.514051 0.000000 2.672237 5.875958 4.135584 4.872366 5.110111 5.820913 5.233530 5.004339 2.186269 7.034920 1.098370 3.444350 2.173797 3.903537 7.508922 8.037035 3.456623 8.809532 9.272544 9.643268 4.737482 11.079513 4.587866 4.692860 5.915191 4.338810 5.951773 6.233509 6.769031 4.431902 6.111025 2.378752 0.000000 2.737102 2.595396 2.682033 4.212447 5.172994 5.221029 4.076164 2.818629 2.190971 3.679771 3.444654 1.094354 3.913254 2.172111 3.861194 5.004224 3.459100 5.244906 6.133581 6.263915 4.733954 7.711221 2.294008 4.629184 4.592974 5.281371 6.185718 6.115629 5.610513 4.077862 4.584309 3.742453 4.359499 0.000000 4.608470 7.154052 5.956002 7.016991 7.431425 7.949360 7.043838 6.629321 3.449058 8.171629 2.165421 3.916448 1.097401 3.421085 8.236743 9.389201 2.178263 9.462086 10.485199 10.543433 2.772217 11.889219 6.113077 6.873787 7.960113 6.740756 8.345866 8.390367 8.851394 6.231034 7.731270 4.684412 2.485273 5.010614 0.000000 4.637180 4.849030 5.051377 6.567593 7.468406 7.522095 6.238447 5.187368 3.442624 5.572243 3.903086 2.162528 3.420077 1.097925 5.163836 6.989949 2.175876 6.310969 7.869832 7.604942 2.764943 8.865422 4.640323 6.816725 7.027267 7.374297 8.506154 8.304513 8.002824 5.988969 6.602969 5.490979 5.001419 2.478934 4.335304 0.000000 5.255705 2.650420 4.740354 6.046809 6.613280 5.876693 4.489759 3.685129 5.004551 2.171756 6.148154 4.005128 6.445027 4.470365 1.095029 3.432562 5.733662 2.182384 3.910823 3.462164 6.602188 4.739244 4.592042 6.872196 6.067811 6.961493 7.589860 6.600479 5.937980 4.825491 4.193080 6.214047 7.012166 3.210931 7.469619 4.148255 0.000000 5.498062 2.737006 4.299168 4.456327 4.495217 3.356521 3.090108 3.042737 6.310243 2.180930 7.617276 6.166088 8.599261 7.358028 3.438608 1.096318 8.517731 3.910519 2.179433 3.457083 9.818804 4.740075 4.597806 5.527137 3.969462 5.347407 4.999772 3.999558 2.650280 4.163263 2.660788 6.063101 8.001644 5.329599 9.598975 7.531092 4.337988 0.000000 7.571578 4.614092 6.952550 8.062349 8.400280 7.333716 6.056811 5.648125 7.417914 3.443757 8.500460 6.477464 8.741108 6.812737 2.166479 3.911670 7.984245 1.097278 3.426324 2.179689 8.652733 2.759854 6.891483 9.006731 7.925601 8.837985 9.281611 7.863378 7.193208 6.501719 5.353225 8.468681 9.317490 5.715224 9.704267 6.361753 2.504862 5.007756 0.000000 7.742763 4.659681 6.656484 6.945732 6.861030 5.531273 5.115530 5.251799 8.355784 3.446932 9.620290 7.994635 10.435052 8.975127 3.912843 2.170410 10.171366 3.427095 1.097033 2.176220 11.301684 2.768344 6.887401 8.022529 6.453626 7.637387 7.318765 5.866094 4.852124 6.038381 4.274964 8.361107 10.088317 7.120267 11.429367 8.940376 5.007638 2.497900 4.338578 0.000000 6.295470 7.291302 7.197741 8.643482 9.245697 9.320222 8.001417 7.351637 4.912542 7.904472 4.476308 4.269214 3.247109 2.951813 7.375003 9.281485 2.185777 8.337658 10.061261 9.662221 1.107561 10.785150 7.071860 8.797993 9.335844 8.837403 10.303985 9.870517 10.026952 7.397473 8.329447 6.859413 5.357360 5.032890 3.456748 2.940347 6.365353 9.853045 8.195105 11.126774 0.000000 6.288537 8.035538 7.394727 8.686583 9.307130 9.654995 8.521216 7.879965 4.914135 8.880512 4.079882 4.653504 2.674332 3.473277 8.581261 10.237642 2.179493 9.681764 11.175556 10.949729 1.104321 12.175414 7.283225 8.625109 9.480536 8.773767 10.291291 10.195022 10.442404 7.831936 9.040895 6.648903 4.758212 5.609854 2.424895 3.827709 7.617562 10.658493 9.670357 12.213173 1.782749 0.000000 6.303263 7.450294 7.125052 8.515621 9.365395 9.656594 8.461485 7.559376 4.919797 8.252011 4.555601 4.199064 3.349250 2.841746 7.836661 9.661275 2.184907 8.918473 10.552865 10.246406 1.106318 11.449132 6.772512 8.503199 9.143394 9.029627 10.364393 10.344902 10.292940 7.974136 8.932513 6.879318 5.471025 4.928990 3.622112 2.733076 6.801647 10.154229 8.847057 11.622667 1.779679 1.784263 0.000000 9.502963 6.313890 8.566415 9.105243 9.050072 7.671089 6.980065 7.089815 9.856326 4.907277 11.046498 9.276390 11.638113 9.992807 4.646874 4.082877 11.174129 3.473376 2.674320 2.180468 12.081018 1.103800 8.724196 10.183070 8.694289 9.715293 9.607092 7.922187 7.137310 7.725069 6.010793 10.208599 11.629494 8.426216 12.607861 9.760185 5.615762 4.767468 3.824880 2.423715 11.704467 13.041494 12.372247 0.000000 9.354297 6.312013 8.625674 9.426754 9.419842 8.068789 7.076370 7.137499 9.466505 4.906816 10.546032 8.766148 10.949147 9.267079 4.190647 4.552333 10.372765 2.835078 3.345532 2.182080 11.114851 1.105925 8.770511 10.485291 9.183737 9.934378 10.136541 8.328692 7.753151 7.625798 6.097168 10.118624 11.209156 8.012017 11.872808 8.949287 4.940150 5.474503 2.726565 3.619153 10.609390 12.074114 11.421504 1.785396 0.000000 9.603208 6.271104 8.678211 9.423709 9.637440 8.399616 7.513740 7.287797 9.759691 4.894473 10.968219 8.947986 11.398981 9.493143 4.246276 4.472487 10.735700 2.936311 3.242011 2.181363 11.501611 1.107160 8.633053 10.443485 9.003334 10.296387 10.293225 8.831858 7.912369 8.227880 6.655712 10.428688 11.689012 8.049290 12.396942 9.077822 5.025426 5.352527 2.921334 3.450930 11.095912 12.524812 11.658286 1.783070 1.779273 0.000000 C20H24N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,5,6,4,7,13,14,18,19,11,12,15,16,17,20,9,10,3,8,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:46NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s3s7;s1;s2;s9;s9;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s17;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674423 0.1564323 0.1156642 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= 16290 NPrTT= 82344 LenC2= 13881 LenP2D= 43212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.424633354831 -884.571264056451 -0.146630701620 -884.787004912864 -0.215740856413 -884.791430008004 -0.004425095140 -884.816456971808 -0.025026963805 -884.817264213672 -0.000807241864 -884.817364451216 -0.000100237544 -884.817392399510 -0.000027948295 -884.817546006819 -0.000153607309 -884.817553892148 -0.000007885329 -884.817550953574 0.000002938574 -884.817554930624 -0.000003977050 -884.817555008657 -0.000000078033 -884.817555010330 -0.000000001673 -884.817555010519 -0.000000000189 -884.817555010568 -0.000000000049 -884.817555010560 0.000000000008 -884.817555011 17 8.800936456561e+02 -5.407597479899e+03 1.966025789113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.14D+02 1.13D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.37D+02 1.65D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.87D-01 6.10D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.41D-04 7.28D-04. 77 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.63D-08 8.34D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.22D-12 7.01D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 9.18D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.018 -4.899 271.584 -7.794 3.948 141.221 487.588 -7.385 505.832 -27.908 20.558 253.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6596.900S Thu Mar 1 01:34:44 2018 -14.00386 -13.99687 -9.95065 -9.94037 -9.93258 -9.93255 -9.90886 -9.90791 -9.90728 -9.90707 -9.90186 -9.90042 -9.89946 -9.89798 -9.89697 -9.89037 -9.88834 -9.88788 -9.88701 -9.88536 -9.88057 -9.87792 -0.86253 -0.84213 -0.77069 -0.75780 -0.74168 -0.69580 -0.68961 -0.66931 -0.66651 -0.65808 -0.64922 -0.61174 -0.59424 -0.57038 -0.54750 -0.54239 -0.53629 -0.52207 -0.51132 -0.48515 -0.46972 -0.45990 -0.43382 -0.42017 -0.41382 -0.40574 -0.40161 -0.39270 -0.38757 -0.38287 -0.37344 -0.36926 -0.36764 -0.36660 -0.36396 -0.35677 -0.35598 -0.34921 -0.34011 -0.33020 -0.32155 -0.32044 -0.31528 -0.30742 -0.30374 -0.29699 -0.29386 -0.29255 -0.28516 -0.27903 -0.26122 -0.24257 -0.22792 -0.22014 -0.20756 -0.17829 -0.15433 -0.05681 -0.03289 -0.02092 -0.01115 -0.00167 0.05538 0.07639 0.09080 0.09418 0.09770 0.10337 0.10690 0.10981 0.11199 0.11560 0.11795 0.12533 0.13116 0.13810 0.14389 0.14802 0.14993 0.15768 0.16083 0.16462 0.16546 0.16785 0.16846 0.17392 0.17763 0.18086 0.18329 0.18915 0.19244 0.19650 0.20087 0.20464 0.20805 0.21317 0.21527 0.21766 0.22582 0.23144 0.23788 0.25289 0.25656 0.26206 0.26381 0.27180 0.27571 0.27982 0.28408 0.29645 0.30371 0.31098 0.31321 0.31597 0.32062 0.32331 0.32958 0.34292 0.34545 0.35040 0.35638 0.35916 0.36224 0.36571 0.37500 0.37750 0.38020 0.38413 0.39034 0.39551 0.40305 0.40550 0.40812 0.41272 0.41576 0.42043 0.42439 0.42648 0.43237 0.43669 0.43863 0.44385 0.45126 0.45649 0.46062 0.46416 0.48177 0.49272 0.49450 0.50688 0.51048 0.52161 0.53068 0.54604 0.54634 0.55508 0.55945 0.57500 0.61696 0.62184 0.62770 0.63760 0.64027 0.65066 0.65574 0.66322 0.66706 0.68820 0.69101 0.72607 0.74366 0.75160 0.76221 0.77533 0.77972 0.80311 0.82724 0.86342 0.87928 0.88566 0.90008 0.90604 0.91208 0.93859 0.94421 0.95596 0.97090 0.97866 0.98567 1.00175 1.01304 1.02139 1.03399 1.04441 1.05261 1.05791 1.07254 1.07818 1.08218 1.09025 1.10442 1.10497 1.11721 1.13504 1.14612 1.16733 1.17403 1.18424 1.19788 1.22207 1.24302 1.27084 1.27976 1.29727 1.31615 1.33857 1.35177 1.37816 1.38662 1.44814 1.47035 1.51236 1.51628 1.63889 22.31233 22.32902 22.45966 22.54509 22.56614 22.57309 22.58323 22.59707 22.60882 22.62253 22.63059 22.63820 22.65904 22.66251 22.67681 22.68572 22.71378 22.72873 22.79028 22.80692 31.56403 31.58305 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 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 -0.457548 -0.081424 -0.207318 -0.502330 -0.421145 -0.394147 -0.520391 0.154394 0.444907 0.272440 -0.441832 -0.366944 -0.401143 -0.377562 -0.393777 -0.378146 0.445039 -0.340706 -0.409823 0.440487 -0.814307 -0.810014 0.279488 0.226349 0.226338 0.195155 0.221713 0.214758 0.207297 0.242734 0.253612 0.283688 0.208697 0.272411 0.222114 0.221691 0.245480 0.235602 0.227856 0.227615 0.226437 0.218324 0.223303 0.222248 0.226675 0.231704 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 N N C C C C C C C C C C C C C C C C C C C C -0.173859 -0.081424 0.072170 -0.049643 -0.004277 0.027908 -0.024045 0.154394 0.444907 0.272440 -0.233135 -0.094533 -0.179029 -0.155871 -0.148297 -0.142544 0.445039 -0.112849 -0.182208 0.440487 -0.146243 -0.129387 0.00000 4.12841996e-01 1.10318509e+00 5.26109488e-01 3.03017987e+02 -4.89933521e+00 2.71584183e+02 -7.79359028e+00 3.94782828e+00 1.41221253e+02 -8.3453 -6.0613 -3.3549 -0.0008 -0.0004 -0.0002 18.8007 20.3580 24.6738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5129 19.7053 24.6516 35.2499 44.5514 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