Gaussian 09 GINC-KIMIK2075 CBGUSER 000052678 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21295.inp" -scrdir="/scratch/" chk=000052678.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052678 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 8 11 12 13 22 37 4 5 6 23 5 7 24 25 26 9 14 10 15 9 10 27 16 17 13 28 29 13 30 31 32 18 33 19 34 20 35 21 36 20 38 21 39 40 41 42 43 44 1.4658 1.4835 1.4834 1.4407 1.4554 1.0196 1.5146 1.507 1.5127 1.0893 1.5069 1.5127 1.0894 1.0841 1.084 1.4155 1.4097 1.4154 1.4098 1.5239 1.5239 1.1013 1.4084 1.4086 1.5352 1.0986 1.0952 1.5352 1.0953 1.0987 1.0981 1.3948 1.0887 1.3949 1.0885 1.3926 1.0877 1.3927 1.0876 1.388 1.0858 1.3879 1.0858 1.0858 1.0859 1.0945 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 8 8 11 13 13 22 4 4 5 5 6 3 3 5 5 7 3 3 4 4 25 3 3 9 4 4 10 1 1 1 9 9 10 6 6 8 7 7 8 1 1 1 13 13 28 1 1 1 13 13 30 2 2 2 11 11 12 6 6 18 7 7 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 12 12 22 37 37 6 23 6 23 23 7 24 7 24 24 25 26 25 26 26 9 14 14 10 15 15 9 10 27 10 27 27 8 16 16 8 17 17 13 28 29 28 29 29 13 30 31 30 31 31 11 12 32 12 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 110.8905 110.8938 88.4556 110.9408 114.767 109.4388 123.2759 114.571 119.3057 115.4442 113.9467 123.2737 114.571 119.2983 115.4346 113.957 118.7177 117.6416 118.7216 117.6494 113.7758 123.0992 119.1002 117.7795 123.0945 119.0952 117.7897 114.1682 113.338 107.0854 111.5327 104.5001 105.2935 121.7505 119.7922 118.4411 121.7597 119.791 118.433 88.3131 116.2594 114.2468 114.3996 114.7432 108.0883 88.3191 114.0419 116.3301 114.5705 115.141 107.7407 112.7449 112.7559 115.6613 84.752 112.7062 114.4226 121.8649 119.5187 118.6163 121.8575 119.5211 118.6213 121.0003 120.5755 118.4242 120.9914 120.5276 118.481 119.8185 120.0171 120.1644 119.8141 120.0209 120.1649 119.7421 120.0912 120.1667 119.7536 120.0805 120.1659 109.4789 111.351 111.5839 107.3832 107.9064 108.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 22 22 22 37 37 37 13 13 13 37 37 37 6 6 23 23 6 6 23 23 4 4 5 5 23 23 7 7 24 24 3 3 5 5 24 24 3 3 14 14 3 3 9 9 4 4 15 15 4 4 10 10 1 1 10 10 27 27 1 1 9 9 27 27 6 6 8 8 7 7 8 8 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 6 6 33 33 7 7 34 34 9 9 35 35 10 10 36 36 14 14 38 38 15 15 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 9 10 27 9 10 27 13 28 29 13 28 29 13 30 31 13 30 31 11 12 32 11 12 32 42 43 44 42 43 44 7 24 7 24 25 26 25 26 9 14 9 14 9 14 25 26 25 26 10 15 10 15 10 15 8 16 8 16 18 33 18 33 8 17 8 17 19 34 19 34 6 16 6 16 6 16 7 17 7 17 7 17 20 35 20 35 21 36 21 36 2 12 32 2 12 32 2 12 32 2 11 32 2 11 32 2 11 32 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 60.0016 -170.8185 -55.1513 156.595 -74.2251 41.442 135.9776 19.4706 -107.5363 24.1645 -92.3424 140.6506 -135.9757 107.7661 -18.6075 -24.1658 -140.424 93.2024 -179.5892 86.4945 -47.8479 55.7311 -38.1851 -172.5276 177.4529 58.8643 -63.1638 -54.9052 -173.4938 64.4781 0.0074 -146.5117 146.5083 -0.0108 -5.0976 138.5962 -146.5886 -2.8948 40.7179 -140.9913 111.9978 -69.7113 -105.9685 72.3223 5.105 -138.6081 146.5897 2.8766 -40.7108 140.9788 -111.9889 69.7007 105.9907 -72.3196 -2.5666 178.9195 179.1214 0.6075 -178.9098 0.9746 -0.5281 179.3563 2.5355 -178.9533 -179.1334 -0.6222 178.9308 -0.9563 0.5308 -179.3563 65.3125 -116.1542 -64.7676 113.7657 -178.0289 0.5044 -65.7185 115.7508 64.7925 -113.7382 177.5569 -0.9738 -0.3863 179.5142 -178.9491 0.9514 0.3982 -179.5239 178.9587 -0.9634 -135.8953 -23.3955 90.9132 -17.6871 94.8128 -150.8785 108.077 -139.4231 -25.1144 135.8855 23.3967 -89.1859 -108.3456 139.1656 26.583 17.4351 -95.0536 152.3637 0.2085 -179.8906 -179.6769 0.224 -0.1959 179.9013 179.6922 -0.2106 0.0545 -179.9497 -179.8481 0.1477 -0.0511 179.9433 179.8726 -0.1331 0.0375 -179.9584 -179.8633 0.1408 -0.0529 179.9527 179.8497 -0.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 14094 LenP2D= 45155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.32D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00536 0.00734 0.00983 0.00993 0.01112 0.01164 0.01240 0.01457 0.01527 0.01873 0.02046 0.02051 0.02061 0.02062 0.02077 0.02079 0.02094 0.02164 0.02187 0.02190 0.02196 0.02197 0.02220 0.02221 0.02521 0.02595 0.02764 0.02975 0.03059 0.03075 0.03818 0.04566 0.04848 0.05011 0.05271 0.05770 0.06214 0.06249 0.06731 0.06972 0.07111 0.07290 0.07611 0.07651 0.07879 0.08913 0.09567 0.09957 0.10154 0.11609 0.11693 0.12522 0.12957 0.14735 0.15894 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16042 0.16119 0.16231 0.18152 0.19884 0.21997 0.21999 0.22411 0.22546 0.22700 0.22848 0.23812 0.24443 0.24590 0.24631 0.24915 0.26545 0.27166 0.29203 0.29215 0.29788 0.30841 0.31048 0.32007 0.32977 0.33377 0.33715 0.33808 0.33997 0.34206 0.34217 0.34268 0.34364 0.34790 0.34869 0.34894 0.34974 0.35016 0.35078 0.35090 0.35295 0.35301 0.35303 0.35322 0.35491 0.35520 0.36758 0.37796 0.38152 0.40798 0.40990 0.41028 0.41223 0.43495 0.44083 0.44514 0.45653 0.45704 0.45895 0.46736 0.47151 0.47168 RFO step: Lambda=-5.55650467D-08. 1 2 0.00103238 0.00000088 0.00000045 0.00000015 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 A86 A87 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.80759 2.85420 2.85207 2.74832 2.78579 1.94189 2.88028 2.91859 2.84391 2.07366 2.91857 2.84366 2.07375 2.06955 2.06852 2.69342 2.67968 2.69294 2.67966 2.89879 2.89864 2.12268 2.67609 2.67635 2.94824 2.11179 2.08189 3.00338 2.08438 2.11199 2.08654 2.66730 2.07267 2.66730 2.07260 2.66873 2.07349 2.66872 2.07343 2.67014 2.07095 2.67019 2.07097 2.07058 2.07063 2.08724 2.08983 2.10994 2.05302 2.05626 1.58733 2.02692 1.96275 1.97211 2.15587 1.98984 2.11761 2.00886 1.97051 2.15616 1.98970 2.11849 2.00809 1.97032 2.04451 2.06905 2.04506 2.06872 2.00764 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2.10996 2.05310 2.05604 1.58739 2.02694 1.96272 1.97211 2.15575 1.98996 2.11749 2.00896 1.97052 2.15608 1.98978 2.11841 2.00818 1.97031 2.04474 2.06901 2.04532 2.06869 2.00739 2.13778 2.06930 2.07520 2.13786 2.06906 2.07529 1.94131 1.94382 1.90387 1.95550 1.85754 1.85711 2.13148 2.07974 2.07170 2.13169 2.07982 2.07140 1.55066 1.97233 2.01316 1.93314 2.06877 1.90575 1.53254 2.00303 1.97538 2.08678 1.92982 1.91231 2.03354 2.13017 1.89731 1.50508 1.94532 1.92441 2.12155 2.06837 2.09326 2.12150 2.06856 2.09311 2.12082 2.07598 2.08638 2.12072 2.07567 2.08679 2.08537 2.09770 2.10011 2.08537 2.09796 2.09984 2.08368 2.09792 2.10158 2.08366 2.09777 2.10175 1.91441 1.90766 2.00068 1.87515 1.88617 1.87551 1.11071 -2.97760 -0.93297 2.98331 -1.10500 0.93963 2.47051 0.51356 -1.69610 0.33492 -1.62202 2.45150 -2.46185 1.69652 -0.51624 -0.32871 -2.45352 1.61691 -3.14150 1.34318 -0.92650 0.83181 -0.96669 3.04681 3.09122 1.03956 -1.06674 -0.88642 -2.93808 1.23880 -0.00105 -2.50917 2.50729 -0.00083 -0.11325 2.41903 -2.59197 -0.05969 0.73404 -2.45354 2.01083 -1.17676 -1.78045 1.31515 0.11430 -2.41841 2.59280 0.06008 -0.73426 2.45525 -2.01169 1.17783 1.78002 -1.31365 -0.07307 3.09348 3.11467 -0.00197 -3.09305 0.05326 0.00423 -3.13265 0.07601 -3.09142 -3.11367 0.00208 3.09151 -0.05515 -0.00391 3.13261 1.08964 -2.07680 -1.09873 2.01801 -3.12183 -0.00509 -1.09029 2.07702 1.09670 -2.01917 3.12007 0.00419 -0.00164 3.13541 -3.11913 0.01791 0.00150 -3.13533 3.11815 -0.01867 -2.48505 -0.31808 1.60711 -0.49134 1.67562 -2.68237 1.73078 -2.38544 -0.46025 2.39752 0.31851 -1.62754 -1.83661 2.36757 0.42153 0.40822 -1.67078 2.66636 -0.00284 -3.14115 3.13397 -0.00434 0.00211 3.14022 -3.13435 0.00377 0.00306 -3.14135 -3.13396 0.00481 -0.00333 -3.14121 3.13347 -0.00441 -0.00082 -3.13959 3.13749 -0.00128 0.00151 3.13939 -3.13659 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.005939 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263591e-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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 8 11 12 13 22 37 4 5 6 23 5 7 24 25 26 9 14 10 15 9 10 27 16 17 13 28 29 13 30 31 32 18 33 19 34 20 35 21 36 20 38 21 39 40 41 42 43 44 1.4857 1.5104 1.5093 1.4543 1.4742 1.0276 1.5242 1.5445 1.5049 1.0973 1.5444 1.5048 1.0974 1.0952 1.0946 1.4253 1.418 1.425 1.418 1.534 1.5339 1.1233 1.4161 1.4163 1.5601 1.1175 1.1017 1.5893 1.103 1.1176 1.1041 1.4115 1.0968 1.4115 1.0968 1.4122 1.0972 1.4122 1.0972 1.413 1.0959 1.413 1.0959 1.0957 1.0957 1.1045 1.1059 1.1165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 8 8 11 13 13 22 4 4 5 5 6 3 3 5 5 7 3 3 4 4 25 3 3 9 4 4 10 1 1 1 9 9 10 6 6 8 7 7 8 1 1 1 13 13 28 1 1 1 13 13 30 2 2 2 11 11 12 6 6 18 7 7 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 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119.5386 121.5071 118.9303 119.562 119.483 120.1904 120.3264 119.4832 120.2059 120.3106 119.3863 120.2033 120.4102 119.3858 120.1939 120.4199 109.6924 109.2966 114.6304 107.437 108.0693 107.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 22 22 22 37 37 37 13 13 13 37 37 37 6 6 23 23 6 6 23 23 4 4 5 5 23 23 7 7 24 24 3 3 5 5 24 24 3 3 14 14 3 3 9 9 4 4 15 15 4 4 10 10 1 1 10 10 27 27 1 1 9 9 27 27 6 6 8 8 7 7 8 8 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 6 6 33 33 7 7 34 34 9 9 35 35 10 10 36 36 14 14 38 38 15 15 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 9 10 27 9 10 27 13 28 29 13 28 29 13 30 31 13 30 31 11 12 32 11 12 32 42 43 44 42 43 44 7 24 7 24 25 26 25 26 9 14 9 14 9 14 25 26 25 26 10 15 10 15 10 15 8 16 8 16 18 33 18 33 8 17 8 17 19 34 19 34 6 16 6 16 6 16 7 17 7 17 7 17 20 35 20 35 21 36 21 36 2 12 32 2 12 32 2 12 32 2 11 32 2 11 32 2 11 32 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 63.7011 -170.5336 -53.3836 170.9934 -63.2412 53.9087 141.5726 29.4569 -97.1455 19.2012 -92.9145 140.4831 -141.0622 97.1894 -29.5898 -18.8456 -140.594 92.6269 -179.9546 76.9879 -53.0554 47.6989 -55.3586 174.5981 177.0386 59.4883 -61.1922 -50.8624 -168.4127 70.9068 -0.0576 -143.7632 143.6568 -0.0488 -6.5059 138.5937 -148.5267 -3.427 42.0533 -140.5824 115.2141 -67.4215 -102.0117 75.3527 6.5618 -138.5591 148.5685 3.4476 -42.0673 140.6787 -115.262 67.484 101.9897 -75.2643 -4.1883 177.2384 178.4557 -0.1176 -177.2147 3.0545 0.2458 -179.4851 4.3536 -177.1212 -178.4018 0.1235 177.1276 -3.1614 -0.2264 179.4846 62.4452 -118.9752 -62.9453 115.6343 -178.8566 -0.2771 -62.4731 118.9947 62.8322 -115.6999 178.7564 0.2243 -0.0917 179.6472 -178.7142 1.0247 0.0828 -179.64 178.6595 -1.0633 -142.4022 -18.2371 92.052 -28.1843 95.9808 -153.7301 99.1331 -136.7017 -26.4127 137.3915 18.2611 -93.2139 -105.2007 135.669 24.1939 23.4155 -95.7149 152.8101 -0.1618 -179.9722 179.5653 -0.2451 0.1201 179.9191 -179.5869 0.2121 0.1772 -179.9833 -179.5601 0.2794 -0.1905 -179.9788 179.5305 -0.2577 -0.0505 -179.8897 179.7597 -0.0795 0.0886 179.8763 -179.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315193 0.000000 3.218170 6.412092 0.000000 3.212519 6.490269 1.514556 0.000000 4.409161 7.701278 1.506967 1.506933 0.000000 3.181666 6.133514 1.512720 2.663893 2.605932 0.000000 3.169788 6.303635 2.663863 1.512718 2.605801 3.174479 0.000000 1.465806 4.246936 3.044135 3.044119 4.042156 2.568260 2.568279 0.000000 2.509958 5.174160 2.574972 3.232204 3.666156 1.415473 3.162791 1.523892 0.000000 2.498115 5.334210 3.231975 2.574829 3.665838 3.162493 1.415377 1.523877 2.519744 0.000000 1.483471 2.478515 4.072311 4.471419 5.465310 3.720671 4.581640 2.428999 2.963881 3.802560 0.000000 1.483393 2.478602 4.606641 4.290921 5.652079 4.622180 3.934170 2.428984 3.774635 3.094574 2.069426 0.000000 2.103225 1.440737 5.119626 5.165049 6.388606 5.052879 5.148993 3.331356 4.292161 4.382100 1.535240 1.535155 0.000000 4.483250 7.177924 2.519908 3.836844 3.277401 1.409734 4.419648 3.837865 2.418872 4.447076 4.748312 5.926249 6.193556 0.000000 4.468678 7.430249 3.836759 2.519883 3.277112 4.419633 1.409782 3.837986 4.447449 2.418962 5.915512 4.987189 6.330006 5.527144 0.000000 3.548681 5.504596 3.853406 4.603890 4.869219 2.443016 4.389942 2.519984 1.408437 3.541536 3.562066 4.595966 4.943169 2.772441 5.554249 0.000000 3.534968 5.753273 4.603666 3.853395 4.868844 4.389482 2.443016 2.519961 3.541324 1.408550 4.703929 3.654671 5.072980 5.553583 2.772621 4.190057 0.000000 5.132717 7.413458 3.819132 5.043889 4.585444 2.451291 5.362864 4.329356 2.806614 5.092591 5.140089 6.473121 6.654774 1.394783 6.446582 2.404961 5.984112 0.000000 5.116331 7.729251 5.043820 3.819200 4.585160 5.362749 2.451363 4.329474 5.092856 2.806751 6.523900 5.349241 6.819407 6.446401 1.394917 5.984720 2.405093 7.166748 0.000000 4.752707 6.658653 4.340735 5.355534 5.245820 2.829208 5.350518 3.814420 2.437935 4.723598 4.635540 5.907138 6.108743 2.407759 6.458013 1.392624 5.399716 1.388004 6.963139 0.000000 4.736721 6.976804 5.355215 4.340621 5.245270 5.350040 2.829089 3.814408 4.723492 2.437976 6.009978 4.780431 6.271387 6.457348 2.407765 5.399930 1.392681 6.962613 1.387937 6.495998 0.000000 4.343877 1.455365 7.470693 7.348186 8.669705 7.375372 7.112883 5.364626 6.459048 6.221234 3.771774 3.184774 2.385920 8.497905 8.099093 6.881884 6.507655 8.815289 8.314453 8.078889 7.582692 0.000000 3.424170 6.365051 1.089287 2.202829 2.206353 2.193741 3.535013 3.663129 3.238469 4.072594 4.039681 4.794578 5.024683 2.955609 4.702534 4.456519 5.477522 4.256725 5.955487 4.867365 6.278094 7.382883 0.000000 3.415894 6.490636 2.202929 1.089416 2.206311 3.535157 2.193961 3.663333 4.072935 3.238678 4.665864 4.301205 5.098618 4.702688 2.955759 5.477784 4.456983 5.955588 4.257094 6.278420 4.867708 7.183887 2.420505 0.000000 4.974984 8.271920 2.239703 2.239717 1.084121 2.794486 2.794369 4.297907 3.769084 3.768708 6.032844 6.200958 7.040028 3.223055 3.222747 4.781956 4.781367 4.369279 4.368852 5.033688 5.032899 9.295950 3.108406 3.108438 0.000000 5.180382 8.408878 2.227481 2.227540 1.083980 3.482320 3.482328 5.009938 4.647663 4.647459 6.188789 6.395365 7.038866 3.966718 3.966601 5.849744 5.849547 5.325860 5.325782 6.133414 6.133075 9.313951 2.478456 2.478440 1.816009 0.000000 2.076032 3.910652 4.106433 4.109684 5.081720 3.409550 3.417807 1.101272 2.091755 2.102450 2.595446 2.493281 3.357456 4.508269 4.519262 2.476425 2.491334 4.697820 4.711436 3.868603 3.883476 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5.140525 7.917844 5.069799 3.826253 4.649181 5.405859 2.469357 4.378636 5.153056 2.845815 6.617161 5.306881 6.839643 6.496071 1.411477 6.077898 2.439112 7.255325 0.000000 4.773629 7.178767 4.352199 5.387313 5.334993 2.849069 5.403486 3.854408 2.467897 4.788275 4.837724 6.138113 6.354340 2.439649 6.527518 1.412230 5.502578 1.412976 7.071225 0.000000 4.776544 7.285910 5.388133 4.351940 5.336685 5.405142 2.849019 3.854201 4.788290 2.467930 6.137043 4.841747 6.378789 6.529517 2.439676 5.501781 1.412225 7.072666 1.413001 6.618019 0.000000 4.515052 1.474175 7.392228 7.209491 8.575723 7.538546 7.157783 5.686188 6.790781 6.452051 3.903486 3.383634 2.485366 8.713310 8.135374 7.403073 6.874234 9.196493 8.473773 8.598261 7.890179 0.000000 3.268329 6.125233 1.097334 2.210956 2.242158 2.180432 3.529162 3.628621 3.201409 4.048875 3.884350 4.495018 4.727070 2.957801 4.705035 4.418972 5.463361 4.257356 5.971144 4.854833 6.289388 7.118033 0.000000 3.272102 6.174191 2.210897 1.097382 2.241656 3.529495 2.180216 3.629487 4.049667 3.200889 4.507471 3.876576 4.742067 4.705136 2.956701 5.463911 4.418003 5.971309 4.255964 6.289730 4.853423 6.815073 2.417038 0.000000 4.959166 8.364850 2.264494 2.264849 1.095159 2.846458 2.848024 4.386547 3.855195 3.856950 6.100959 6.095980 6.972200 3.252165 3.255043 4.884779 4.888003 4.438604 4.442321 5.139306 5.143316 9.327069 3.144346 3.144360 0.000000 5.119688 8.251129 2.280207 2.279981 1.094614 3.543178 3.543267 5.081754 4.720865 4.721023 6.145441 6.136309 6.800357 4.013287 4.013582 5.934292 5.935040 5.399138 5.399769 6.229071 6.229949 9.074011 2.533914 2.532847 1.847138 0.000000 2.135565 4.395087 4.140820 4.140818 5.195684 3.468127 3.467690 1.123274 2.142217 2.141864 2.782678 2.789107 3.625088 4.589199 4.588636 2.536921 2.536114 4.792265 4.791525 3.948907 3.948077 5.547819 4.694117 4.694827 5.363191 6.184336 0.000000 2.202009 2.679034 4.733497 5.171019 6.173688 4.165254 5.138215 2.716799 3.176544 4.160621 1.117510 2.716925 2.217786 5.096113 6.458066 3.418726 4.879351 5.255069 6.943580 4.518122 6.260332 4.126241 4.723562 5.402945 6.656485 6.944450 2.498461 0.000000 2.218147 3.242701 3.853208 4.562947 5.368180 3.620770 5.058678 3.191389 3.262751 4.538781 1.101687 3.100775 2.300032 4.465584 6.452755 3.882580 5.638113 4.942830 7.268588 4.688212 6.919070 4.552313 3.469548 4.638480 6.050040 5.928569 3.581399 1.808830 0.000000 2.211197 3.391397 4.537159 3.830324 5.343771 5.039987 3.609354 3.187401 4.529005 3.259481 3.099411 1.103006 2.339380 6.433694 4.457973 5.633799 3.889189 7.254377 4.943638 6.911397 4.695212 3.731643 4.607318 3.442905 6.030214 5.900660 3.587111 3.793314 3.899825 0.000000 2.203361 2.798319 5.167451 4.728262 6.169784 5.140725 4.163191 2.723376 4.168006 3.178818 2.715802 1.117616 2.241225 6.461999 5.093210 4.891928 3.423107 6.951511 5.254050 6.272098 4.520031 3.459652 5.395740 4.714849 6.655717 6.938072 2.511985 2.847349 3.792353 1.814179 0.000000 2.680460 2.089312 4.972896 4.980455 6.187775 5.342527 5.356065 4.147361 4.977488 4.987631 2.216363 2.227030 1.104148 6.489503 6.508432 5.887388 5.900889 7.211839 7.233101 6.946810 6.965537 2.687714 4.533416 4.547207 7.046027 6.581487 4.512510 3.105248 2.532081 2.551340 3.112112 0.000000 5.184402 8.162058 2.685816 4.047056 3.135424 2.167590 4.885104 4.753947 3.436551 5.207289 5.614052 6.663787 6.923372 1.096810 5.876230 3.897391 6.395668 2.177232 6.956002 3.435016 7.184682 9.403393 2.961012 4.827022 3.094152 3.580672 5.569556 5.986344 5.111352 7.025641 7.276297 7.019274 0.000000 5.188350 8.250680 4.047323 2.685664 3.136184 4.884977 2.167669 4.753895 5.206148 3.436401 6.670912 5.612146 6.946435 5.875569 1.096772 6.393151 3.897376 6.954308 2.177115 7.182001 3.434955 8.824482 4.827290 2.960196 3.096516 3.580837 5.569079 7.274817 7.048658 5.100104 5.981939 7.039196 6.014080 0.000000 3.765344 5.770904 4.735345 5.306434 5.839147 3.440869 4.881506 2.711408 2.171051 3.780270 3.845966 4.790782 5.157976 3.897853 6.003480 1.097242 4.158170 3.432450 6.251783 2.173989 5.443910 7.130386 5.294316 6.093503 5.770970 6.852173 2.229959 3.223900 4.180544 5.676720 4.606276 6.003784 4.994595 6.897241 0.000000 3.765992 5.844423 5.306854 4.734954 5.840326 4.883177 3.440630 2.710786 3.780789 2.170967 4.784153 3.851922 5.172905 6.005798 3.897846 4.158814 1.097214 6.254206 3.432599 5.445509 2.174215 6.645744 6.092481 5.293212 5.773860 6.852739 2.228686 4.589448 5.673783 4.192103 3.232026 6.013891 6.899850 4.994550 3.765198 0.000000 3.612396 1.027601 6.647254 6.697377 7.969836 6.391949 6.499381 4.444288 5.400370 5.500678 2.745130 2.915485 2.076744 7.460204 7.619535 5.713043 5.870500 7.689332 7.890336 6.893434 7.096281 2.100630 6.543913 6.625262 8.556234 8.656297 4.033142 2.440728 3.549045 3.793950 2.683579 2.969608 8.302076 8.458376 5.284806 5.433157 0.000000 6.202576 8.780587 4.691958 5.985221 5.365319 3.458585 6.390391 5.474659 3.941759 6.212835 6.292348 7.687405 7.815510 2.179216 7.413493 3.436395 7.109949 1.095898 8.182775 2.182023 8.047039 10.185012 5.042816 6.879556 5.081059 6.002312 5.863595 6.222282 5.836827 8.324364 8.035918 8.173976 2.509910 7.796885 4.342935 7.280542 8.661990 0.000000 6.206655 8.902675 5.985925 4.691814 5.366868 6.391205 3.458666 5.474477 6.211980 3.941697 7.690316 6.294770 7.844627 7.414182 2.179392 7.107619 3.436310 8.182349 1.095909 8.045005 2.181886 9.369749 6.879656 5.041615 5.084901 6.003128 5.862775 8.028005 8.339646 5.838838 6.220889 8.197927 7.798513 2.510019 7.277546 4.343008 8.885266 9.062765 0.000000 5.660337 7.761785 5.447797 6.461509 6.404914 3.944741 6.387877 4.718346 3.456942 5.666862 5.579189 6.945292 7.091043 3.436933 7.463849 2.179871 6.214678 2.182755 7.889970 1.095702 7.324565 9.204268 5.927423 7.367780 6.147416 7.296615 4.606939 5.084807 5.447916 7.785373 6.966664 7.752389 4.346596 8.156690 2.504412 6.010291 7.369220 2.520953 8.840719 0.000000 5.663096 7.880075 6.462390 5.447567 6.406738 6.389649 3.944718 4.718053 5.666883 3.456971 6.942667 5.584651 7.116974 7.466103 3.437048 6.213895 2.179790 7.891696 2.182906 7.324703 1.095730 8.410138 7.367429 5.925999 6.151652 7.297638 4.605955 6.952672 7.790108 5.459448 5.087985 7.772187 8.159718 4.346628 6.008511 2.504641 7.595938 8.843176 2.520898 7.925282 0.000000 5.443314 2.119082 8.376802 8.253258 9.606099 8.415802 8.155423 6.526468 7.588854 7.357030 4.682567 4.361228 3.418064 9.537048 9.134787 8.055099 7.684173 9.909558 9.399027 9.222446 8.719654 1.104520 8.100868 7.897969 10.332269 10.128188 6.253285 4.707423 5.294125 4.780156 4.272956 3.684056 10.266884 9.862810 7.680491 7.336206 2.405605 10.872112 10.290772 9.732635 9.160425 0.000000 4.822882 2.115102 7.424139 7.261343 8.573504 7.739146 7.407946 6.149814 7.175386 6.889126 4.212977 3.784518 2.749891 8.891989 8.386657 7.904197 7.463048 9.487824 8.863591 9.036409 8.436712 1.105888 7.008957 6.733743 9.417164 8.946607 6.190548 4.657487 4.661863 3.947955 4.136471 2.485281 9.476147 8.963205 7.764795 7.368330 2.990144 10.449495 9.741365 9.708102 9.038348 1.781854 0.000000 4.574096 2.189017 7.475215 7.069671 8.523856 7.699691 6.851017 5.641478 6.917393 6.162348 4.314909 3.205187 2.848632 8.967508 7.677074 7.608094 6.424983 9.507969 7.890362 8.890639 7.303924 1.116533 7.316025 6.646827 9.237866 9.042533 5.488009 4.561082 5.112645 3.328845 3.118238 3.112251 9.666816 8.375555 7.304124 6.220838 2.603213 10.541779 8.716846 9.531140 7.750113 1.797673 1.791815 0.000000 0.3288452 0.2384375 0.1774886 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 15576 NPrTT= 79134 LenC2= 14024 LenP2D= 44767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.175510699553 -883.300433774033 -0.124923074480 -883.501104606001 -0.200670831968 -883.500681358378 0.000423247623 -883.507897748785 -0.007216390407 -883.508521211320 -0.000623462535 -883.508545072802 -0.000023861482 -883.508549450722 -0.000004377920 -883.508677346175 -0.000127895453 -883.508683651938 -0.000006305763 -883.508682971637 0.000000680301 -883.508683832255 -0.000000860618 -883.508683850742 -0.000000018486 -883.508683851410 -0.000000000668 -883.508683851527 -0.000000000118 -883.508683851534 -0.000000000007 -883.508683851537 -0.000000000002 -883.508683852 17 8.802087944565e+02 -5.606481167306e+03 2.066010491414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 1.43004254e-01 -3.43589145e-01 2.07606654e-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 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 -0.019194560 -0.000233502 0.013320247 0.028721696 0.014251471 -0.018489560 0.009920017 0.015476365 0.013147982 0.010871382 -0.015054493 0.012800570 -0.023054240 -0.000771592 -0.012050941 0.001657704 -0.001972721 -0.005878840 0.001700738 0.002349158 -0.006085279 -0.022195449 -0.002645331 0.009013151 0.003752210 -0.006538784 -0.004712293 0.004384821 0.006154300 -0.002196527 0.003542915 0.027952392 -0.032895287 -0.000666393 -0.040196820 -0.039662133 -0.001016783 0.010693054 0.038029471 -0.004250309 -0.002199110 -0.010077815 -0.004056953 0.002172366 -0.009878252 0.004130632 -0.004843585 -0.000213221 0.003678423 0.005226352 -0.000602595 -0.008983006 0.008708265 -0.004854233 -0.008389216 -0.009206895 -0.004865330 0.003207382 0.005989893 0.013366545 0.003711037 -0.006152999 0.013499773 0.011439309 0.001437727 0.006854758 0.002918327 0.003021310 -0.002937742 0.003116688 -0.002664650 -0.002690638 -0.003630980 -0.000066839 0.006135991 -0.004200285 -0.000073534 -0.007035176 0.005937021 0.000373393 0.011812795 0.002101956 -0.001870789 0.009198967 -0.004125403 0.006361572 -0.001422922 -0.004693883 -0.009022241 -0.000444639 0.001516159 0.004881427 0.010231210 0.006698312 -0.000409065 0.002176261 -0.003504567 -0.000780486 -0.005112495 -0.003605048 0.000584393 -0.005165809 0.004840102 -0.003979727 0.003037780 0.004627725 0.004243117 0.003218301 -0.009058359 0.004041976 0.003904533 -0.004179883 0.005520750 0.000145169 -0.003872655 -0.005770538 0.000107659 0.000509074 0.003855672 0.005777515 0.000705878 -0.003877822 0.005707999 0.007173251 -0.000063436 0.003252594 0.000557879 0.001072439 -0.005571033 0.001257333 -0.015972435 -0.001896510 0.040196820 0.010294426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.536924063803 -883.536921706784 0.000002357018 -883.536920454001 0.000001252783 -883.536841540095 0.000078913906 -883.536845698245 -0.000004158150 -883.536843853901 0.000001844345 -883.536846123188 -0.000002269288 -883.536846132575 -0.000000009387 -883.536846134079 -0.000000001504 -883.536846134339 -0.000000000260 -883.536846134344 -0.000000000005 -883.536846134379 -0.000000000035 -883.536846134 12 8.789408743392e+02 -5.558823138068e+03 2.043052292041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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 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 -13.982980 -13.981038 -9.931529 -9.926715 -9.911804 -9.911724 -9.908528 -9.908291 -9.908205 -9.907302 -9.906909 -9.902235 -9.902060 -9.900483 -9.900171 -9.900028 -9.899715 -9.898961 -9.898547 -9.896234 -9.895837 -9.893589 -0.858848 -0.813613 -0.794479 -0.769031 -0.761678 -0.714721 -0.678282 -0.667776 -0.666675 -0.649830 -0.608725 -0.600919 -0.569053 -0.566892 -0.556992 -0.531710 -0.521255 -0.512560 -0.496662 -0.494400 -0.458270 -0.442899 -0.438324 -0.435923 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15956 0.83061 0.84171 0.80817 0.93807 0.88474 1.14301 0.10346 0.07789 0.28873 1.15930 0.83109 0.83150 0.73330 0.93502 1.15789 0.96833 0.11458 0.41739 0.15036 1.17419 0.81415 0.72725 0.57250 0.89323 0.86002 0.90983 0.11612 0.06700 0.15043 1.17419 0.81415 0.72718 0.57231 0.88810 0.86581 0.90937 0.11040 0.07371 0.14934 1.17425 0.81431 0.73112 0.62470 0.84980 0.88258 0.93637 0.10790 0.17685 0.26118 1.17438 0.81380 0.75492 0.44597 0.83498 0.86937 0.88233 -0.00525 0.00135 -0.10585 1.17438 0.81379 0.75491 0.44616 0.82200 0.88210 0.88260 0.03131 -0.03426 -0.10588 1.17433 0.81381 0.72113 0.77859 0.85243 0.88779 0.86712 0.07673 0.16670 0.15832 1.17439 0.81373 0.75138 0.45620 0.82612 0.85727 0.89974 -0.00815 -0.02651 -0.10390 1.17439 0.81373 0.75148 0.45518 0.81670 0.86638 0.89979 0.02677 -0.06165 -0.10201 1.17439 0.81409 0.73755 0.64437 0.80024 0.87959 0.93138 0.08193 0.13683 0.22585 1.17441 0.81412 0.73770 0.63715 0.79318 0.88457 0.92605 0.08580 0.14215 0.21753 1.17440 0.81413 0.73626 0.54606 0.81296 0.84583 0.91678 0.03083 0.07119 0.18393 1.17438 0.81398 0.75137 0.56088 0.83922 0.86898 0.90716 0.19965 0.10472 0.18274 1.17438 0.81398 0.75142 0.56027 0.82626 0.88187 0.90722 0.21370 0.09131 0.18205 1.17439 0.81398 0.75305 0.54529 0.83985 0.87137 0.90395 0.23887 0.12971 0.19166 1.17439 0.81398 0.75306 0.54559 0.82644 0.88455 0.90404 0.25106 0.11856 0.19118 1.17441 0.81414 0.75372 0.53872 0.83631 0.88036 0.88952 0.18208 0.17008 0.01234 1.17441 0.81414 0.75369 0.53862 0.82139 0.89517 0.88964 0.18772 0.16516 0.01226 1.17441 0.81414 0.75360 0.53204 0.82913 0.87386 0.90435 0.11720 0.13424 0.11624 1.17441 0.81414 0.75356 0.53180 0.81689 0.88605 0.90444 0.13861 0.11247 0.11682 1.17428 0.81443 0.73351 0.68783 0.86449 0.87955 0.93223 0.14866 0.17616 0.22549 0.51532 0.24116 0.51536 0.24196 0.51093 0.25451 0.51394 0.25088 0.51489 0.30712 0.51059 0.31249 0.51779 0.24189 0.51773 0.24924 0.51024 0.31774 0.51813 0.24240 0.51600 0.23934 0.51601 0.23927 0.51709 0.24896 0.51711 0.24879 0.50564 0.24448 0.51634 0.25813 0.51635 0.25813 0.51636 0.25822 0.51638 0.25835 0.51282 0.26459 0.51270 0.25965 0.51192 0.28827 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 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 -0.075956 -0.298742 -0.284724 -0.284553 -0.559056 0.333996 0.332882 -0.496967 0.359734 0.359226 -0.426223 -0.412678 -0.132376 -0.403075 -0.402454 -0.462111 -0.462853 -0.251676 -0.252211 -0.249205 -0.249187 -0.636617 0.243520 0.242675 0.234561 0.235188 0.177991 0.176920 0.240319 0.233029 0.172022 0.239471 0.244662 0.244721 0.233954 0.234104 0.249886 0.225530 0.225521 0.225418 0.225274 0.222593 0.227651 0.199814 0.00000 3.42239629e-01 -3.27109032e-01 1.99601981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8699 -0.8314 0.5073 1.3059 -125.5975 -127.4162 -120.3619 -5.4202 7.0448 1.1903 -1.1390 -2.9577 4.0966 -5.4202 7.0448 1.1903 -3.9038 -5.2033 -9.3710 -52.2182 -25.6860 -5.6239 -0.4979 1.2792 14.0972 3.6610 -4645.3395 -3123.8022 -1206.3420 -103.6376 170.6918 60.7421 -8.4168 90.6451 -4.9450 -1308.5158 -978.5488 -688.0679 28.0795 2.1094 22.2155 0 -883.5368461 2.319E-9 1.693E-5 -0.8467998,-2.1989536,3.0457534,-4.0298074,5.2376204,0.884971 C01 [X(C20H22N2)] 0.3422396 -0.327109 0.199602 @ -0.000007499 -0.000001517 -0.000027636 0.000020108 0.000002995 -0.000027128 0.000015484 0.000011939 -0.000025507 0.000005311 -0.000001007 -0.000022739 -0.000006220 0.000003823 0.000043348 0.000013228 -0.000023995 0.000006557 0.000010142 0.000035471 -0.000006025 -0.000037096 0.000022254 0.000020052 0.000009161 -0.000010065 0.000017879 0.000001132 -0.000023726 0.000014832 0.000041513 0.000017062 0.000064574 -0.000015703 -0.000038853 0.000017139 -0.000077122 0.000014943 -0.000028209 -0.000004142 0.000012893 0.000000969 -0.000008516 -0.000002062 -0.000013694 -0.000000618 -0.000001030 0.000008633 -0.000012132 0.000001897 -0.000013789 -0.000004279 0.000003572 0.000000438 -0.000010494 -0.000003473 -0.000007676 0.000004550 0.000004937 0.000011750 -0.000003794 -0.000011648 0.000000922 0.000020708 -0.000013945 0.000014997 0.000005362 0.000015401 0.000005548 0.000002539 0.000000614 0.000004063 -0.000024458 0.000007408 -0.000019881 -0.000006350 0.000010281 -0.000008310 0.000011807 -0.000011528 -0.000001627 -0.000001303 -0.000003312 -0.000013970 -0.000002451 -0.000020861 -0.000009397 -0.000004814 0.000017840 -0.000009722 0.000001744 -0.000007669 0.000018293 0.000058720 0.000001214 -0.000008540 0.000001614 0.000004056 0.000000919 -0.000006330 0.000008198 -0.000010851 0.000005500 -0.000010682 0.000001701 0.000004004 0.000002005 -0.000002914 0.000012722 0.000011177 0.000015817 0.000004906 0.000006112 0.000005235 -0.000006192 -0.000001137 -0.000013168 0.000004210 -0.000004427 0.000011833 -0.000005016 -0.000002653 -0.000004838 -0.000009980 -0.000008991 0.000008948 0.000006878 -0.000001764 -0.000006279 -0.000006835 -0.000011747 -0.000012547 268.2273999999999 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000052678 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18844.inp" -scrdir="/scratch/" chk=000052678-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 000052678 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000059 0.058574 0.018648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.504605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.2931465415 264 616 264 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.440331 0.000000 3.126452 6.363167 0.000000 3.128443 6.392468 1.524180 0.000000 4.369323 7.669913 1.544450 1.544440 0.000000 3.136208 6.315640 1.504932 2.668608 2.658432 0.000000 3.139433 6.376081 2.668698 1.504799 2.658965 3.186689 0.000000 1.485713 4.558876 3.050791 3.050935 4.119188 2.590354 2.590241 0.000000 2.492054 5.512470 2.569046 3.236713 3.739411 1.425297 3.183643 1.533972 0.000000 2.494292 5.566441 3.236908 2.568753 3.740049 3.184540 1.425045 1.533894 2.544122 0.000000 1.510377 2.564283 4.037563 4.426669 5.475815 3.798142 4.615554 2.563175 3.107274 3.890747 0.000000 1.509252 2.663543 4.417924 4.031035 5.468469 4.610365 3.796415 2.564725 3.890169 3.108463 2.152774 0.000000 2.149445 1.454348 4.962321 4.970886 6.239374 5.066977 5.083378 3.475953 4.426351 4.439996 1.560143 1.589319 0.000000 4.455223 7.418817 2.513289 3.841858 3.308559 1.418025 4.434695 3.875134 2.448641 4.482888 4.855466 5.955685 6.244691 0.000000 4.458947 7.507762 3.842187 2.512982 3.309558 4.434987 1.418012 3.875006 4.481960 2.448488 5.960745 4.854804 6.267433 5.540873 0.000000 3.563738 6.027016 3.850178 4.618753 4.952444 2.450266 4.428662 2.538652 1.416125 3.588237 3.764974 4.837673 5.196529 2.800628 5.613244 0.000000 3.565818 6.108683 4.619474 3.850007 4.953872 4.430407 2.450214 2.538452 3.588656 1.416261 4.834989 3.769270 5.215098 5.615361 2.800650 4.273122 0.000000 5.136820 7.808335 3.826563 5.069199 4.647755 2.469402 5.404932 4.378818 2.845889 5.153701 5.304860 6.614774 6.813299 1.411474 6.495171 2.439100 6.079753 0.000000 5.140525 7.917844 5.069799 3.826252 4.649181 5.405859 2.469357 4.378636 5.153056 2.845816 6.617160 5.306881 6.839642 6.496071 1.411477 6.077897 2.439112 7.255325 0.000000 4.773629 7.178767 4.352199 5.387313 5.334993 2.849069 5.403486 3.854408 2.467897 4.788275 4.837724 6.138113 6.354340 2.439649 6.527518 1.412230 5.502579 1.412976 7.071224 0.000000 4.776544 7.285909 5.388132 4.351940 5.336685 5.405142 2.849019 3.854201 4.788290 2.467930 6.137043 4.841747 6.378788 6.529517 2.439677 5.501781 1.412224 7.072666 1.413002 6.618018 0.000000 4.515052 1.474175 7.392228 7.209491 8.575723 7.538547 7.157783 5.686189 6.790780 6.452050 3.903486 3.383634 2.485366 8.713310 8.135373 7.403073 6.874234 9.196493 8.473773 8.598262 7.890179 0.000000 3.268329 6.125234 1.097334 2.210956 2.242158 2.180432 3.529163 3.628621 3.201410 4.048875 3.884350 4.495018 4.727070 2.957801 4.705035 4.418972 5.463362 4.257356 5.971144 4.854834 6.289388 7.118034 0.000000 3.272102 6.174191 2.210897 1.097381 2.241656 3.529495 2.180216 3.629486 4.049667 3.200889 4.507471 3.876576 4.742067 4.705136 2.956701 5.463910 4.418003 5.971308 4.255963 6.289730 4.853423 6.815073 2.417038 0.000000 4.959166 8.364850 2.264493 2.264849 1.095158 2.846458 2.848024 4.386547 3.855195 3.856950 6.100959 6.095980 6.972199 3.252166 3.255043 4.884779 4.888002 4.438604 4.442320 5.139307 5.143315 9.327069 3.144346 3.144359 0.000000 5.119688 8.251128 2.280207 2.279980 1.094614 3.543178 3.543267 5.081753 4.720865 4.721023 6.145441 6.136309 6.800357 4.013288 4.013582 5.934292 5.935039 5.399138 5.399769 6.229071 6.229949 9.074011 2.533914 2.532847 1.847138 0.000000 2.135565 4.395087 4.140820 4.140819 5.195684 3.468127 3.467691 1.123274 2.142216 2.141864 2.782678 2.789108 3.625088 4.589199 4.588636 2.536920 2.536115 4.792265 4.791525 3.948906 3.948077 5.547820 4.694118 4.694827 5.363191 6.184336 0.000000 2.202008 2.679034 4.733498 5.171019 6.173687 4.165254 5.138215 2.716799 3.176544 4.160621 1.117509 2.716925 2.217785 5.096114 6.458065 3.418726 4.879351 5.255070 6.943580 4.518123 6.260332 4.126241 4.723563 5.402945 6.656485 6.944450 2.498461 0.000000 2.218147 3.242702 3.853208 4.562947 5.368180 3.620770 5.058678 3.191389 3.262751 4.538781 1.101687 3.100775 2.300032 4.465583 6.452755 3.882580 5.638113 4.942830 7.268587 4.688212 6.919070 4.552314 3.469548 4.638479 6.050039 5.928568 3.581399 1.808830 0.000000 2.211198 3.391397 4.537159 3.830324 5.343771 5.039987 3.609355 3.187401 4.529005 3.259481 3.099412 1.103007 2.339380 6.433694 4.457973 5.633799 3.889189 7.254377 4.943639 6.911398 4.695212 3.731643 4.607318 3.442905 6.030213 5.900660 3.587112 3.793314 3.899825 0.000000 2.203362 2.798318 5.167452 4.728262 6.169785 5.140726 4.163192 2.723377 4.168007 3.178819 2.715802 1.117617 2.241225 6.462000 5.093210 4.891928 3.423108 6.951511 5.254050 6.272098 4.520031 3.459652 5.395741 4.714849 6.655718 6.938073 2.511986 2.847349 3.792354 1.814179 0.000000 2.680460 2.089313 4.972896 4.980455 6.187775 5.342527 5.356065 4.147361 4.977487 4.987631 2.216363 2.227029 1.104148 6.489502 6.508432 5.887387 5.900889 7.211838 7.233101 6.946809 6.965536 2.687714 4.533416 4.547206 7.046026 6.581486 4.512511 3.105247 2.532081 2.551341 3.112112 0.000000 5.184402 8.162058 2.685816 4.047056 3.135424 2.167589 4.885104 4.753946 3.436551 5.207289 5.614051 6.663786 6.923371 1.096810 5.876231 3.897390 6.395668 2.177231 6.956002 3.435016 7.184682 9.403393 2.961012 4.827022 3.094152 3.580673 5.569555 5.986343 5.111351 7.025641 7.276298 7.019273 0.000000 5.188350 8.250680 4.047322 2.685663 3.136184 4.884977 2.167668 4.753894 5.206148 3.436401 6.670912 5.612146 6.946434 5.875569 1.096772 6.393151 3.897375 6.954308 2.177114 7.182001 3.434954 8.824481 4.827290 2.960196 3.096515 3.580838 5.569078 7.274817 7.048658 5.100104 5.981939 7.039196 6.014080 0.000000 3.765343 5.770903 4.735345 5.306434 5.839147 3.440869 4.881507 2.711409 2.171051 3.780270 3.845965 4.790782 5.157975 3.897853 6.003481 1.097242 4.158171 3.432450 6.251783 2.173989 5.443910 7.130386 5.294317 6.093503 5.770970 6.852173 2.229958 3.223900 4.180543 5.676720 4.606276 6.003783 4.994595 6.897241 0.000000 3.765992 5.844423 5.306854 4.734954 5.840326 4.883177 3.440630 2.710786 3.780788 2.170967 4.784152 3.851923 5.172904 6.005798 3.897846 4.158814 1.097214 6.254206 3.432599 5.445509 2.174215 6.645744 6.092481 5.293212 5.773860 6.852739 2.228686 4.589448 5.673783 4.192103 3.232026 6.013891 6.899849 4.994549 3.765198 0.000000 3.612396 1.027602 6.647254 6.697377 7.969836 6.391949 6.499381 4.444288 5.400370 5.500678 2.745130 2.915485 2.076744 7.460204 7.619535 5.713043 5.870500 7.689333 7.890335 6.893435 7.096281 2.100630 6.543913 6.625263 8.556234 8.656297 4.033142 2.440728 3.549046 3.793950 2.683578 2.969609 8.302076 8.458376 5.284805 5.433157 0.000000 6.202575 8.780588 4.691958 5.985221 5.365319 3.458584 6.390391 5.474658 3.941760 6.212835 6.292348 7.687405 7.815510 2.179215 7.413493 3.436396 7.109949 1.095898 8.182775 2.182023 8.047039 10.185012 5.042817 6.879556 5.081059 6.002312 5.863594 6.222283 5.836826 8.324364 8.035918 8.173975 2.509910 7.796885 4.342935 7.280542 8.661991 0.000000 6.206655 8.902675 5.985925 4.691815 5.366868 6.391206 3.458666 5.474477 6.211980 3.941698 7.690316 6.294771 7.844627 7.414183 2.179393 7.107619 3.436311 8.182349 1.095910 8.045005 2.181887 9.369749 6.879657 5.041615 5.084901 6.003128 5.862775 8.028005 8.339646 5.838839 6.220890 8.197927 7.798513 2.510019 7.277547 4.343009 8.885266 9.062766 0.000000 5.660337 7.761786 5.447797 6.461510 6.404914 3.944741 6.387877 4.718346 3.456943 5.666862 5.579189 6.945292 7.091042 3.436933 7.463850 2.179872 6.214678 2.182756 7.889970 1.095701 7.324565 9.204268 5.927424 7.367780 6.147417 7.296615 4.606938 5.084808 5.447916 7.785374 6.966664 7.752389 4.346596 8.156690 2.504412 6.010291 7.369220 2.520953 8.840719 0.000000 5.663096 7.880075 6.462389 5.447567 6.406738 6.389650 3.944718 4.718053 5.666882 3.456971 6.942667 5.584652 7.116974 7.466103 3.437049 6.213895 2.179790 7.891696 2.182906 7.324702 1.095731 8.410138 7.367430 5.925999 6.151652 7.297638 4.605955 6.952672 7.790108 5.459449 5.087986 7.772187 8.159718 4.346627 6.008511 2.504641 7.595938 8.843175 2.520898 7.925282 0.000000 5.443314 2.119081 8.376802 8.253259 9.606099 8.415802 8.155424 6.526469 7.588854 7.357030 4.682567 4.361228 3.418064 9.537047 9.134787 8.055099 7.684174 9.909558 9.399027 9.222446 8.719654 1.104520 8.100868 7.897970 10.332269 10.128188 6.253286 4.707423 5.294125 4.780156 4.272956 3.684056 10.266884 9.862810 7.680490 7.336206 2.405605 10.872113 10.290773 9.732634 9.160426 0.000000 4.822882 2.115102 7.424138 7.261342 8.573503 7.739146 7.407946 6.149814 7.175386 6.889126 4.212977 3.784517 2.749891 8.891988 8.386657 7.904196 7.463048 9.487824 8.863591 9.036409 8.436712 1.105889 7.008957 6.733743 9.417163 8.946606 6.190548 4.657486 4.661863 3.947955 4.136471 2.485281 9.476146 8.963205 7.764794 7.368330 2.990144 10.449494 9.741366 9.708101 9.038349 1.781855 0.000000 4.574096 2.189017 7.475215 7.069671 8.523856 7.699691 6.851017 5.641479 6.917393 6.162348 4.314910 3.205187 2.848632 8.967509 7.677074 7.608094 6.424984 9.507970 7.890363 8.890639 7.303924 1.116533 7.316026 6.646827 9.237866 9.042533 5.488010 4.561082 5.112646 3.328845 3.118238 3.112252 9.666816 8.375555 7.304124 6.220839 2.603213 10.541779 8.716847 9.531140 7.750114 1.797673 1.791815 0.000000 C20H22N2 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 0 268.2273999999999 AuxInfo=1/0/N:22,18,19,20,21,14,15,16,17,5,11,12,13,6,7,9,10,3,4,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:44NNCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1;s6s8;s7s8;s1;s1;s2s11s12;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s2;s3;s4;s5;s5;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3288452 0.2384375 0.1774886 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= 15576 NPrTT= 79134 LenC2= 14024 LenP2D= 44767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.234239305811 -883.347212841429 -0.112973535618 -883.529828329183 -0.182615487754 -883.529557807813 0.000270521370 -883.536480774859 -0.006922967045 -883.536917812348 -0.000437037490 -883.536947167057 -0.000029354709 -883.536950848278 -0.000003681221 -883.536804824834 0.000146023444 -883.536810218380 -0.000005393546 -883.536809289728 0.000000928651 -883.536810400105 -0.000001110377 -883.536810423338 -0.000000023233 -883.536810423813 -0.000000000475 -883.536810424118 -0.000000000306 -883.536810424093 0.000000000025 -883.536810424081 0.000000000012 -883.536810424 17 8.789412279377e+02 -5.558823876491e+03 2.043052691587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 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= 810000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.70D+02 9.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 7.25D+01 1.54D+00. 132 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.01D-01 5.04D-02. 132 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.99D-05 7.06D-04. 78 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.71D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.27D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.01D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.284 8.070 240.449 -18.243 2.997 203.520 330.915 12.837 413.310 -60.004 9.970 420.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7737.200S 2017-05-18T10:01:01.000+02:00 -13.98295 -13.98102 -9.93152 -9.92671 -9.91181 -9.91172 -9.90852 -9.90829 -9.90820 -9.90728 -9.90689 -9.90225 -9.90207 -9.90048 -9.90017 -9.90002 -9.89971 -9.89896 -9.89855 -9.89624 -9.89584 -9.89360 -0.85884 -0.81361 -0.79448 -0.76902 -0.76167 -0.71471 -0.67828 -0.66778 -0.66668 -0.64983 -0.60872 -0.60092 -0.56905 -0.56689 -0.55699 -0.53171 -0.52125 -0.51256 -0.49666 -0.49439 -0.45826 -0.44290 -0.43831 -0.43592 -0.42744 -0.42142 -0.40343 -0.39994 -0.39120 -0.38774 -0.37819 -0.37700 -0.36778 -0.36136 -0.34641 -0.34295 -0.33974 -0.33304 -0.33011 -0.32255 -0.31789 -0.31563 -0.31245 -0.29436 -0.29210 -0.28889 -0.28247 -0.27524 -0.26094 -0.24406 -0.22197 -0.21826 -0.21391 -0.19778 -0.16810 -0.16068 -0.04372 -0.03756 -0.02808 -0.02133 0.05498 0.07538 0.08325 0.08600 0.08785 0.09604 0.10508 0.10760 0.11060 0.11358 0.11791 0.12253 0.12332 0.12637 0.13115 0.13419 0.13773 0.14084 0.14274 0.14811 0.15561 0.15951 0.16471 0.16643 0.17980 0.18146 0.18897 0.19404 0.20081 0.20789 0.21704 0.21826 0.22110 0.23012 0.23374 0.23796 0.23889 0.25025 0.25236 0.25414 0.25982 0.26855 0.27150 0.27565 0.28095 0.28961 0.29195 0.29558 0.30290 0.31085 0.31177 0.32127 0.33006 0.33442 0.34090 0.34483 0.34976 0.35123 0.35672 0.36287 0.36589 0.37269 0.37944 0.38027 0.38501 0.38515 0.39676 0.39906 0.40303 0.40813 0.41393 0.41898 0.42255 0.42305 0.42926 0.43300 0.44008 0.44570 0.45411 0.46024 0.46230 0.46653 0.47423 0.49159 0.49911 0.50614 0.50969 0.51381 0.54281 0.55100 0.55259 0.56355 0.57319 0.57704 0.59511 0.60028 0.60729 0.61478 0.63053 0.63594 0.63766 0.65895 0.68677 0.70863 0.71576 0.73011 0.73331 0.74219 0.76266 0.76938 0.79519 0.80720 0.82087 0.84057 0.86598 0.86673 0.88343 0.90028 0.92531 0.93490 0.94116 0.94989 0.96013 0.97036 0.97841 0.99096 0.99265 1.00538 1.01224 1.02959 1.04544 1.05973 1.07235 1.07266 1.08724 1.09249 1.09573 1.10987 1.13603 1.14461 1.14636 1.15785 1.17644 1.18977 1.20183 1.20836 1.25126 1.26299 1.27634 1.30481 1.32176 1.32917 1.34062 1.36702 1.40801 1.43103 1.48098 1.50068 1.57658 1.67178 22.29909 22.41103 22.51245 22.53572 22.56737 22.58217 22.59106 22.59281 22.59385 22.60507 22.64995 22.65071 22.68328 22.69685 22.70688 22.72157 22.72470 22.73426 22.80098 22.81847 31.51333 31.56926 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 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 -0.075789 -0.298738 -0.284934 -0.284664 -0.558956 0.334236 0.332905 -0.497122 0.359413 0.359227 -0.426344 -0.412583 -0.132378 -0.402831 -0.402313 -0.462021 -0.462775 -0.251738 -0.252224 -0.249174 -0.249190 -0.636683 0.243482 0.242647 0.234555 0.235204 0.177972 0.176963 0.240339 0.232994 0.172022 0.239473 0.244648 0.244702 0.233912 0.234059 0.249875 0.225541 0.225520 0.225398 0.225276 0.222617 0.227651 0.199823 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 -0.075789 -0.048863 -0.041451 -0.042017 -0.089197 0.334236 0.332905 -0.319151 0.359413 0.359227 -0.009043 -0.007567 0.107094 -0.158183 -0.157611 -0.228109 -0.228716 -0.026197 -0.026704 -0.023775 -0.023914 0.013408 0.00000 3.58055183e-01 2.99440131e-01 -2.14217727e-01 2.13283962e+02 8.07026644e+00 2.40448547e+02 -1.82431106e+01 2.99686341e+00 2.03519676e+02 -11.3653 -5.8581 -0.0007 0.0003 0.0004 9.3984 32.0504 37.2323 48.9130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0031 37.1981 48.9006 69.9257 86.3054 97.3113 110.5028 131.7271 178.2303 183.4903 197.6714 232.2807 251.0726 273.4174 310.4135 312.5969 325.9515 342.0647 392.5514 428.0286 434.8492 444.3358 472.7874 508.5296 516.7373 518.5598 578.1971 601.3016 628.1725 645.4355 652.2038 698.0788 703.8785 711.6671 755.1013 755.6229 762.5168 768.1485 801.3290 838.2169 853.2264 857.2553 872.1328 880.6681 888.0678 918.4610 929.0418 944.2384 949.7037 954.4859 969.3092 986.9256 987.5973 1013.4733 1018.4477 1039.4639 1042.0793 1052.4653 1054.2319 1057.7633 1066.0640 1081.2744 1094.9744 1109.8836 1112.1819 1117.7013 1121.0801 1138.7093 1158.1105 1170.1484 1171.9560 1174.4056 1190.9506 1202.3292 1215.4055 1230.7157 1236.3836 1245.7998 1252.1690 1256.5847 1261.7248 1281.1114 1330.2964 1333.8657 1349.0223 1360.1862 1376.7365 1382.4758 1387.5792 1435.9104 1437.1255 1437.4755 1455.7667 1461.1598 1461.5045 1470.9456 1478.7176 1486.8054 1493.7203 1494.5868 1584.7020 1586.0770 1607.5740 1612.3951 2808.1517 2882.7445 2886.9759 2898.7924 3015.9634 3034.1086 3053.0924 3068.1488 3075.1433 3085.5948 3089.4055 3101.6921 3110.6714 3111.9006 3119.8474 3120.7947 3136.2267 3136.8050 3157.6078 3157.9943 3196.6673 3459.0994 4.0379 4.0957 4.2955 2.6756 3.4572 3.7459 3.3057 3.3172 1.5720 2.5971 3.1039 2.3374 3.7981 3.2288 4.7785 4.5792 3.2772 4.4322 3.3572 2.2662 2.9635 3.3338 4.3598 3.3960 3.5070 3.6699 3.3885 2.0677 5.6613 4.0620 3.7745 3.6297 2.1840 3.7728 2.5034 2.6027 1.3666 1.5840 2.7010 1.6201 2.9998 2.1624 1.3820 1.5398 1.6123 4.7839 3.2256 4.9375 1.3982 1.4493 2.9372 1.3272 1.3282 1.8281 2.6161 2.5346 2.0942 1.6645 1.3256 3.7301 2.2674 1.1371 1.2693 1.7590 1.5490 1.3851 1.5426 3.0975 2.0995 1.5672 1.0637 1.2466 2.6860 2.2578 1.7030 1.3974 1.8038 1.4684 1.5244 1.3155 1.4212 1.4470 1.8416 1.4172 1.4421 1.7709 5.1176 3.1809 2.1292 1.1402 2.2949 1.9544 1.2063 1.0923 1.4867 1.1202 1.1160 2.6727 3.2127 1.0495 6.7550 7.1293 6.3669 6.4816 1.0811 1.0640 1.0578 1.0697 1.0766 1.0864 1.0936 1.0956 1.0997 1.0854 1.0570 1.0886 1.0867 1.0865 1.0879 1.0879 1.0932 1.0934 1.1006 1.1006 1.1164 1.0745 0.0024 0.0033 0.0061 0.0077 0.0152 0.0209 0.0238 0.0339 0.0294 0.0515 0.0715 0.0743 0.1411 0.1422 0.2713 0.2636 0.2051 0.3056 0.3048 0.2446 0.3302 0.3878 0.5742 0.5174 0.5517 0.5814 0.6674 0.4405 1.3162 0.9970 0.9460 1.0421 0.6375 1.1258 0.8410 0.8755 0.4681 0.5507 1.0219 0.6707 1.2867 0.9363 0.6193 0.7036 0.7492 2.3777 1.6403 2.5937 0.7430 0.7779 1.6260 0.7616 0.7632 1.1063 1.5988 1.6136 1.3399 1.0863 0.8680 2.4589 1.5183 0.7833 0.8967 1.2766 1.1289 1.0195 1.1423 2.3664 1.6591 1.2643 0.8608 1.0130 2.2446 1.9230 1.4822 1.2470 1.6246 1.3428 1.4082 1.2239 1.3330 1.3993 1.9201 1.4856 1.5463 1.9304 5.7150 3.5819 2.4153 1.3851 2.7925 2.3793 1.5063 1.3740 1.8710 1.4280 1.4378 3.4810 4.2233 1.3813 9.9946 10.5669 9.6944 9.9283 5.0227 5.2097 5.1943 5.2960 5.7697 5.8924 6.0059 6.0765 6.1271 6.0887 5.9440 6.1702 6.1956 6.1993 6.2391 6.2429 6.3353 6.3385 6.4655 6.4670 6.7214 7.5748 0.6277 0.2954 0.4369 1.0558 0.7525 0.0559 1.7680 2.6568 0.3865 1.5716 0.3284 1.2440 1.2303 2.7333 2.2522 0.4114 6.5541 0.4923 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