Gaussian 09 GINC-KIMIK2023 CBGUSER 000035509 EM64L-G09RevD.01 5-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 366.30899999999974 0 1 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4113.inp" -scrdir="/scratch/" chk=000035509.chk nprocshared=4 mem=7GB #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 000035509 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 14 14 14 12 12 12 12 12 12 12 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 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 4 7 4 8 7 8 31 5 6 9 11 10 12 13 14 15 32 16 33 17 34 18 35 21 23 22 24 19 36 20 37 19 38 20 39 40 41 25 42 26 43 27 44 28 45 29 46 30 47 29 48 30 49 50 51 1.497 1.2947 1.4972 1.2949 1.3746 1.3747 1.0157 1.551 1.5512 1.3906 1.3906 1.3905 1.3906 1.4918 1.4921 1.3949 1.0865 1.3949 1.0864 1.3948 1.085 1.3948 1.0844 1.3949 1.3948 1.3924 1.3923 1.3947 1.0861 1.3948 1.0861 1.395 1.0861 1.395 1.0861 1.086 1.086 1.3948 1.0869 1.3949 1.0863 1.3949 1.0865 1.3949 1.0863 1.3949 1.0861 1.3949 1.086 1.3949 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 4 4 7 7 8 1 1 1 2 2 5 4 4 9 4 4 10 1 1 3 2 2 3 5 5 15 6 6 16 5 5 17 6 6 18 7 7 21 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 25 14 14 26 13 13 27 14 14 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 8 31 31 2 5 6 5 6 6 9 11 11 10 12 12 3 13 13 3 14 14 15 32 32 16 33 33 17 34 34 18 35 35 21 23 23 22 24 24 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 25 42 42 26 43 43 27 44 44 28 45 45 29 46 46 30 47 47 29 48 48 30 49 49 27 50 50 28 51 51 119.0628 119.0533 122.6468 118.6505 118.6611 116.1309 110.2338 105.3574 105.296 110.41 109.36 119.6975 119.6942 120.6083 119.6972 119.6908 120.612 121.5226 118.2762 120.2012 121.5176 118.3098 120.1725 119.696 121.4264 118.8773 119.7015 121.4301 118.8679 119.696 122.8096 117.4942 119.6916 122.8572 117.4508 120.0135 119.9863 120.0002 119.8324 119.8116 120.3561 120.0002 120.0054 119.9944 119.9911 120.0148 119.994 119.9978 120.0412 119.961 119.9992 120.0365 119.9643 120.0017 120.0008 119.9975 120.0045 120.0009 119.9946 120.003 121.2988 118.6965 119.8275 121.5245 118.647 119.9968 121.6165 118.3784 119.8214 121.7621 118.4079 119.9999 120.0161 119.984 119.9923 120.0139 119.9937 120.0031 120.0179 119.9786 120.0011 120.0233 119.9751 119.9971 120.001 120.0019 120.0015 119.9947 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 7 7 7 4 4 8 8 8 4 4 8 8 31 31 7 7 31 31 1 1 2 2 6 6 1 1 2 2 5 5 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 3 3 2 2 3 3 5 5 32 32 6 6 33 33 5 5 34 34 6 6 35 35 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 21 21 46 46 22 22 47 47 23 23 48 48 24 24 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 7 7 4 4 4 8 8 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 2 5 6 3 13 1 5 6 3 14 1 13 1 13 2 14 2 14 9 11 9 11 9 11 10 12 10 12 10 12 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 21 23 21 23 22 24 22 24 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 25 42 25 42 27 44 27 44 26 43 26 43 28 45 28 45 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 41 29 46 29 46 30 47 30 47 29 48 29 48 30 49 30 49 27 50 27 50 28 51 28 51 25 50 25 50 26 51 26 51 2.4156 122.0184 -120.1016 -0.5751 179.3921 -2.2177 -124.4625 117.6029 0.182 -179.6681 -1.6588 178.3747 175.9611 -4.0055 1.8722 -178.2804 -175.7474 4.0999 175.3888 -4.5956 -58.6359 121.3797 60.0044 -119.98 -58.4751 121.5556 175.4019 -4.5674 59.9922 -119.9771 -179.9805 0.2256 0.0037 -179.7902 179.9818 -0.2158 -0.0025 179.8 -179.9788 0.2512 -0.0098 -179.7797 179.9796 -0.2473 0.0105 179.7836 -29.9989 150.0135 149.9687 -30.0188 29.9933 -149.9922 -149.8589 30.1556 -0.0041 -179.9488 179.7951 -0.1496 0.011 -179.94 179.7868 -0.1642 0.0016 179.9403 -179.8112 0.1275 -0.0124 179.9394 -179.7976 0.1541 -179.9833 -0.453 0.0042 179.5346 179.9887 -1.0733 0.0011 178.9391 -179.9851 0.3945 0.0003 -179.6201 179.9882 1.0681 0.0028 -178.9173 0.0033 -179.9713 179.948 -0.0266 -0.0129 -179.9771 179.938 -0.0261 -0.002 179.9726 -179.9408 0.0338 0.0137 179.9778 -179.9381 0.026 -0.0096 179.9025 -179.5521 0.36 -0.0011 -179.9205 179.6302 -0.2893 -0.0011 179.7599 -178.9732 0.7877 -0.005 -179.7588 178.9511 -0.8027 0.0096 -179.9692 -179.9025 0.1187 -0.0012 179.9657 179.9183 -0.1148 -0.0042 179.9745 -179.7653 0.2135 0.0042 -179.9627 179.7581 -0.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 306 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 51 51 51 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= 24753 NPrTT= 127953 LenC2= 20862 LenP2D= 63615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.95D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00245 0.00305 0.00582 0.00791 0.01357 0.01493 0.01604 0.01685 0.01767 0.01794 0.02003 0.02073 0.02139 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02163 0.02164 0.02165 0.02171 0.02172 0.02176 0.02183 0.02187 0.02190 0.02195 0.02197 0.02202 0.02231 0.02288 0.02350 0.02550 0.07576 0.08880 0.10812 0.14241 0.15456 0.15753 0.15983 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16012 0.16022 0.16042 0.16434 0.17213 0.19845 0.21964 0.21990 0.22001 0.22003 0.22004 0.22007 0.22013 0.22019 0.23040 0.23379 0.23605 0.23653 0.24077 0.24228 0.24385 0.24844 0.25018 0.25586 0.25705 0.26416 0.28373 0.30246 0.31808 0.32665 0.33271 0.33674 0.35176 0.35229 0.35234 0.35236 0.35250 0.35252 0.35264 0.35266 0.35267 0.35269 0.35270 0.35272 0.35273 0.35274 0.35275 0.35276 0.35280 0.35423 0.35630 0.35837 0.41356 0.42217 0.42266 0.42323 0.42358 0.42538 0.42706 0.42897 0.43884 0.45154 0.46291 0.46386 0.46480 0.46486 0.46487 0.46503 0.46527 0.46546 0.46714 0.46743 0.46798 0.46917 0.46942 0.47124 0.47300 0.49220 0.51753 0.64327 0.70214 RFO step: Lambda=-2.25348156D-08. 1 2 3 0.00495909 0.00001132 0.00000000 0.00000837 0.00000643 0.00000643 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A88 A89 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 D133 D134 2.84911 2.47436 2.83368 2.47673 2.66976 2.66877 1.92369 2.91952 2.94123 2.67732 2.67143 2.68148 2.67298 2.81749 2.82086 2.66586 2.06832 2.66484 2.06922 2.67350 2.06728 2.67310 2.06770 2.68246 2.68415 2.68315 2.68395 2.67546 2.07160 2.67532 2.07135 2.66990 2.07180 2.66874 2.07154 2.07151 2.07110 2.66265 2.06800 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2.13125 2.07956 2.07084 2.13518 2.07716 2.09839 2.09127 2.09352 2.09817 2.09092 2.09408 2.09981 2.08904 2.09434 2.10007 2.08873 2.09439 2.08490 2.09862 2.09966 2.08461 2.09903 2.09954 2.10121 2.06153 2.12045 2.10287 2.05989 2.12037 2.10100 2.10493 2.07628 2.10214 2.10905 2.07116 2.09849 2.09098 2.09370 2.09851 2.09082 2.09385 2.09668 2.09126 2.09519 2.09718 2.09072 2.09523 2.08938 2.09779 2.09601 2.08844 2.09831 2.09642 0.41909 2.52401 -1.69616 -0.12791 3.03681 -0.39409 -2.51338 1.68401 0.07789 -3.08321 -0.20612 2.91311 2.97609 -0.18786 0.23421 -2.88844 -2.94820 0.21234 -2.99573 0.17228 -0.81035 2.35766 1.27145 -1.84372 -1.11610 1.98803 2.99172 -0.18733 0.93407 -2.24498 -3.10913 0.04556 0.00665 -3.12185 3.11174 -0.04234 -0.00337 3.12574 3.10021 -0.05031 -0.00513 3.12754 -3.10559 0.05845 -0.00155 -3.12069 -0.44339 2.69452 2.72020 -0.42507 0.33801 -2.80045 -2.82220 0.32254 -0.00401 3.14135 3.12431 -0.01352 0.00604 3.14106 -3.12653 0.00849 -0.00257 3.13703 -3.13138 0.00823 0.00735 -3.13355 3.12651 -0.01439 -3.13677 0.00385 0.00840 -3.13417 3.13672 -0.05284 -0.00857 3.08506 3.13472 -0.01795 -0.00991 3.12061 -3.13379 0.05235 0.01095 -3.08609 -0.00196 -3.13948 3.13586 -0.00166 -0.00023 3.13624 -3.13524 0.00123 0.00524 -3.14043 -3.13436 0.00315 -0.00643 3.14029 3.13447 -0.00200 -0.00080 3.13579 -3.14138 -0.00480 0.00026 -3.13953 -3.12987 0.01353 0.00114 3.13133 -3.09326 0.03693 -0.00235 -3.13292 3.09566 -0.03491 -0.00671 3.13894 3.13990 0.00236 0.00847 -3.13924 -3.13494 0.00054 0.00653 -3.13911 -3.12364 0.01391 -0.00741 3.14029 3.12313 -0.01236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.022040 0.004961 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.852196e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 4 7 4 8 7 8 31 5 6 9 11 10 12 13 14 15 32 16 33 17 34 18 35 21 23 22 24 19 36 20 37 19 38 20 39 40 41 25 42 26 43 27 44 28 45 29 46 30 47 29 48 30 49 50 51 1.5077 1.3094 1.4995 1.3106 1.4128 1.4123 1.018 1.5449 1.5564 1.4168 1.4137 1.419 1.4145 1.491 1.4927 1.4107 1.0945 1.4102 1.095 1.4148 1.094 1.4145 1.0942 1.4195 1.4204 1.4199 1.4203 1.4158 1.0962 1.4157 1.0961 1.4128 1.0963 1.4122 1.0962 1.0962 1.096 1.409 1.0943 1.4086 1.0944 1.4123 1.0971 1.4124 1.097 1.416 1.0954 1.416 1.0954 1.4135 1.0955 1.4132 1.0954 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 4 4 7 7 8 1 1 1 2 2 5 4 4 9 4 4 10 1 1 3 2 2 3 5 5 15 6 6 16 5 5 17 6 6 18 7 7 21 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 25 14 14 26 13 13 27 14 14 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 8 31 31 2 5 6 5 6 6 9 11 11 10 12 12 3 13 13 3 14 14 15 32 32 16 33 33 17 34 34 18 35 35 21 23 23 22 24 24 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 25 42 42 26 43 43 27 44 44 28 45 45 29 46 46 30 47 47 29 48 48 30 49 49 27 50 50 28 51 51 117.858 118.2013 119.0095 120.2589 120.6985 115.0989 108.9029 105.7746 107.3725 109.633 110.0247 119.062 121.5989 119.3232 118.779 122.1629 119.0229 122.2128 120.6455 117.1292 122.1381 120.4557 117.3977 120.4035 119.0879 120.5044 120.5594 119.2381 120.2005 120.2776 118.6481 121.0706 120.4363 119.8115 119.7398 118.736 122.1129 119.1507 118.6494 122.3366 119.0138 120.2285 119.8221 119.9491 120.2159 119.8026 119.9804 120.3086 119.6948 119.9966 120.323 119.6774 119.9996 119.4573 120.2407 120.3015 119.4407 120.264 120.2947 120.3903 118.1142 121.4955 120.4851 118.0222 121.4896 120.3773 120.6075 118.9594 120.4423 120.8407 118.669 120.2347 119.8043 119.9604 120.2358 119.7953 119.9689 120.1319 119.8188 120.0461 120.1596 119.7898 120.0476 119.7123 120.1945 120.0928 119.6591 120.2247 120.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 7 7 7 4 4 8 8 8 4 4 8 8 31 31 7 7 31 31 1 1 2 2 6 6 1 1 2 2 5 5 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 3 3 2 2 3 3 5 5 32 32 6 6 33 33 5 5 34 34 6 6 35 35 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 21 21 46 46 22 22 47 47 23 23 48 48 24 24 49 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 7 7 4 4 4 8 8 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 2 5 6 3 13 1 5 6 3 14 1 13 1 13 2 14 2 14 9 11 9 11 9 11 10 12 10 12 10 12 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 21 23 21 23 22 24 22 24 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 25 42 25 42 27 44 27 44 26 43 26 43 28 45 28 45 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 41 29 46 29 46 30 47 30 47 29 48 29 48 30 49 30 49 27 50 27 50 28 51 28 51 25 50 25 50 26 51 26 23.6798 144.2711 -97.5097 -7.2716 174.052 -22.2353 -143.6607 96.8313 4.3798 -176.7146 -11.5947 167.1258 170.4806 -10.7989 13.2157 -165.7217 -168.869 12.1936 -171.8044 9.6556 -46.5699 134.8902 72.6872 -105.8527 -64.1024 113.7169 171.2336 -10.9472 53.3662 -128.8145 -178.199 2.5457 0.3747 -178.8807 178.3473 -2.3463 -0.1889 179.1175 177.6022 -2.9046 -0.2866 179.2066 -177.9111 3.3727 -0.097 -178.8132 -25.3731 154.4168 155.8852 -24.3249 19.3372 -160.4836 -161.7066 18.4726 -0.228 179.9867 179.0167 -0.7686 0.3447 179.9683 -179.1436 0.48 -0.1443 179.7442 -179.4336 0.4549 0.4252 -179.539 179.1423 -0.8219 -179.7248 0.2196 0.479 -179.5766 179.7216 -3.0244 -0.4894 176.7646 179.6025 -1.032 -0.5707 178.7948 -179.5502 3.0016 0.6297 -176.8185 -0.1066 -179.8796 179.6783 -0.0947 -0.0161 179.696 -179.639 0.0731 0.2921 -179.9351 -179.5961 0.1767 -0.3666 179.9214 179.5975 -0.1145 -0.0445 179.6688 -179.987 -0.2737 0.0166 -179.8814 -179.3266 0.7754 0.0651 179.4129 -177.2338 2.114 -0.1347 -179.5037 177.3682 -2.0008 -0.3845 179.8474 179.9026 0.1345 0.4852 -179.8658 -179.617 0.032 0.3737 -179.8579 -178.9726 0.7958 -0.4257 179.9249 178.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.30899999999974 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1423023 0.1416552 0.1015199 -9.96412 -9.92724 -9.92712 -9.91801 -9.91792 -9.91471 -9.91433 -9.91340 -9.91284 -9.91181 -9.91090 -9.91064 -9.90919 -9.89760 -9.89395 -9.88931 -9.88905 -9.88879 -9.88580 -9.88565 -9.88545 -9.88532 -9.88509 -9.88237 -9.88064 -0.94344 -0.83609 -0.83432 -0.79810 -0.79257 -0.77279 -0.76809 -0.70904 -0.70484 -0.69504 -0.69147 -0.68823 -0.66796 -0.66410 -0.66229 -0.62197 -0.61610 -0.57185 -0.56407 -0.55861 -0.54399 -0.53792 -0.53328 -0.52886 -0.52487 -0.51600 -0.49021 -0.48413 -0.46850 -0.46148 -0.45425 -0.43274 -0.42256 -0.42067 -0.41393 -0.40648 -0.40300 -0.39322 -0.39178 -0.39117 -0.38740 -0.38566 -0.38318 -0.37614 -0.36363 -0.36319 -0.35885 -0.35600 -0.35009 -0.33692 -0.32376 -0.31778 -0.31771 -0.31512 -0.31339 -0.30994 -0.29772 -0.29354 -0.29073 -0.28524 -0.28476 -0.24968 -0.24267 -0.24135 -0.23992 -0.23291 -0.21644 -0.21602 -0.21169 -0.20403 -0.19209 -0.18712 -0.07898 -0.05903 -0.04732 -0.04574 -0.02517 -0.02288 -0.01867 -0.01064 -0.00486 0.03414 0.04719 0.08497 0.09240 0.09755 0.10147 0.10509 0.11254 0.11490 0.11908 0.12487 0.12663 0.13111 0.13448 0.13557 0.13838 0.14804 0.14900 0.14982 0.15165 0.15562 0.16031 0.16412 0.16639 0.17089 0.17316 0.18099 0.18762 0.19526 0.19799 0.20534 0.20770 0.21249 0.21797 0.22158 0.22420 0.22801 0.23567 0.23831 0.24484 0.24762 0.25837 0.26176 0.26411 0.26467 0.26862 0.27160 0.28073 0.28106 0.28675 0.28947 0.29525 0.29762 0.30112 0.30660 0.30916 0.31937 0.32377 0.32627 0.32901 0.33299 0.33411 0.34014 0.34622 0.35193 0.35426 0.35656 0.35858 0.36363 0.36955 0.37170 0.37431 0.37565 0.37954 0.38080 0.38371 0.38612 0.38922 0.39236 0.39329 0.39453 0.40091 0.40429 0.40678 0.40813 0.40974 0.41554 0.41641 0.42195 0.42434 0.42691 0.43123 0.43719 0.43963 0.44392 0.44841 0.45125 0.45304 0.46256 0.46707 0.47101 0.47524 0.48223 0.48513 0.49023 0.49899 0.50745 0.50904 0.52154 0.52814 0.54210 0.55126 0.56370 0.57211 0.57542 0.58333 0.58644 0.58953 0.60029 0.61500 0.62029 0.63369 0.64008 0.64672 0.64776 0.64881 0.65801 0.66086 0.66711 0.66941 0.67415 0.67844 0.68342 0.69222 0.71199 0.72249 0.72733 0.73678 0.74305 0.74686 0.75764 0.76400 0.78371 0.80527 0.80927 0.81801 0.83506 0.87002 0.88608 0.89458 0.90567 0.90989 0.91767 0.92683 0.93441 0.93545 0.94203 0.94896 0.95502 0.96517 0.97122 0.97617 0.99007 0.99495 1.00159 1.01753 1.02040 1.04303 1.04562 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26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.3429 0.0718 0.5491 4.3780 -153.5331 -151.0919 -171.8519 0.3121 5.5215 -4.1174 5.2925 7.7338 -13.0263 0.3121 5.5215 -4.1174 -79.5496 2.2901 -2.8192 -50.3803 -0.8716 -27.1992 44.3686 -0.9834 34.0816 6.5704 -6596.8958 -5927.9192 -2981.8444 14.7184 142.9277 4.3836 -10.7672 -22.5175 -73.4030 -1969.1365 -1544.8616 -1698.0211 70.3944 6.3718 -5.8899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.30899999999974 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1436095 0.1383215 0.0987510 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= 327 329 329 329 329 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 24753 NPrTT= 127953 LenC2= 20803 LenP2D= 63361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.39D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 326 327 327 328 328 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1203.62334192397 -1203.70862961566 -0.085287691693 -1203.91759398946 -0.208964373796 -1203.05468936382 0.862904625634 -1203.99267829072 -0.937988926897 -1204.07169245980 -0.079014169078 -1204.07568797228 -0.003995512483 -1204.07598817628 -0.000300204002 -1204.07601938987 -0.000031213584 -1204.07595431227 0.000065077601 -1204.07597991797 -0.000025605706 -1204.07596751613 0.000012401840 -1204.07598133334 -0.000013817209 -1204.07598194682 -0.000000613476 -1204.07598194991 -0.000000003099 -1204.07598195082 -0.000000000909 -1204.07598195102 -0.000000000191 -1204.07598195099 0.000000000027 -1204.07598195 18 1.199480082391e+03 -8.095082097903e+03 3.043320646640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. -1.70861698e+00 2.82369534e-02 2.16038328e-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 47 48 49 50 51 7 7 7 6 6 6 6 6 6 6 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 0.020925457 0.002919891 -0.004800342 0.020808562 -0.003045851 0.003708809 -0.047010742 0.000453689 -0.000253583 0.004752287 -0.000242999 0.000145290 -0.018960426 0.011325954 0.022262112 -0.020345411 -0.011181896 -0.021747167 0.012723696 0.020130731 0.000713206 0.013195890 -0.020122623 0.000153200 0.007209817 -0.012531676 0.002969010 0.007378995 0.012871310 -0.003019437 -0.003408179 0.010410715 -0.009668413 -0.002449851 -0.009604362 0.010144225 0.005531414 -0.025363142 0.001297830 0.007816279 0.028344770 -0.000712101 0.005544888 -0.008207411 0.000281128 0.005518737 0.007973654 -0.000239068 0.001775671 0.004605013 -0.008609528 0.001887511 -0.004895141 0.008408313 0.007466691 0.000774183 -0.012480430 0.007982697 -0.000745627 0.012163915 0.012024160 0.009157166 0.007267712 0.010717330 -0.011011687 0.008121008 -0.011652443 -0.003389507 -0.003599620 -0.013328811 0.002319011 -0.003938215 0.005127375 0.006071964 0.003111682 0.005225726 -0.006335837 0.003576965 -0.010532384 0.000523285 -0.004601125 -0.010887757 -0.000565303 -0.004639011 -0.008143505 0.011369131 -0.000658490 -0.008289055 -0.011180027 -0.000394700 -0.003631606 0.000085222 0.002311070 -0.002256188 -0.002049662 0.005986728 -0.002357556 0.001875725 -0.006215342 -0.005329791 0.002618640 0.007261334 -0.005851603 -0.002631202 -0.006727428 0.004255270 -0.005240782 -0.000686707 0.004440959 0.005162232 0.000509566 -0.000498552 0.004808038 -0.004938783 -0.000287754 -0.004795396 0.005058911 0.004109557 -0.000507488 -0.005929129 0.004328659 0.000413853 0.005723330 0.004984080 -0.005664338 -0.000005044 0.005423864 0.005206809 -0.000511814 -0.001357980 -0.006453823 -0.003434090 -0.001059686 0.006397493 -0.003639209 0.002810910 0.004843303 0.002731576 0.002667795 -0.004943981 0.002831258 -0.005809392 0.000229544 -0.002693922 -0.005859691 -0.000289632 -0.002729022 -0.003646540 0.005633683 0.000014878 -0.003679374 -0.005525616 0.000118660 0.047010742 0.008976175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.09501998296 -1204.09498084251 0.000039140453 -1204.09498386419 -0.000003021682 -1204.09506368272 -0.000079818531 -1204.09508056433 -0.000016881609 -1204.09505866066 0.000021903672 -1204.09508383909 -0.000025178428 -1204.09508500396 -0.000001164875 -1204.09508500739 -0.000000003422 -1204.09508500844 -0.000000001056 -1204.09508500850 -0.000000000055 -1204.09508500855 -0.000000000050 -1204.09508501 12 1.197829388827e+03 -8.050264306983e+03 3.021832338090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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 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-14.045748 -13.988816 -13.988049 -9.988671 -9.986554 -9.971793 -9.933573 -9.931729 -9.925909 -9.924325 -9.921507 -9.920723 -9.920329 -9.919525 -9.918052 -9.916880 -9.915050 -9.914048 -9.908147 -9.899146 -9.898839 -9.898067 -9.897637 -9.896300 -9.894694 -9.891229 -9.890579 -9.890450 -9.885921 -9.884449 -0.929453 -0.830776 -0.829957 -0.788670 -0.784459 -0.766697 -0.758441 -0.705922 -0.701067 -0.690481 -0.687534 -0.684899 -0.666231 -0.660472 -0.656806 -0.615406 -0.614321 -0.569044 -0.562014 -0.555875 -0.541486 -0.534019 -0.531721 -0.527168 -0.522747 -0.512424 -0.482962 -0.481954 -0.465683 -0.460413 -0.450708 -0.435269 -0.421743 -0.417504 -0.408815 -0.406798 -0.404433 -0.391671 -0.389902 -0.388463 -0.385487 -0.384368 -0.382414 -0.371003 -0.365879 -0.363390 -0.355574 -0.354427 -0.346270 -0.330830 -0.325649 -0.319615 -0.315773 -0.314855 -0.313346 -0.307669 -0.299452 -0.295656 -0.292350 -0.285855 -0.283018 -0.254977 -0.241335 -0.240679 -0.239299 -0.231800 -0.217542 -0.216693 -0.209264 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0.448701 0.454241 0.457607 0.464439 0.469060 0.470341 0.474708 0.484626 0.492699 0.493347 0.502611 0.508585 0.517434 0.530381 0.535371 0.555851 0.561049 0.561801 0.566050 0.575454 0.585768 0.592735 0.601511 0.607312 0.615440 0.618789 0.623842 0.628997 0.634928 0.642911 0.647254 0.651616 0.654751 0.662430 0.665421 0.673650 0.682313 0.702579 0.706736 0.716307 0.721643 0.729614 0.732701 0.737003 0.751137 0.761171 0.795535 0.801171 0.829723 0.848533 0.852100 0.879327 0.887675 0.895852 0.906265 0.916113 0.920429 0.926440 0.932030 0.939484 0.946229 0.948946 0.960423 0.973918 0.983770 0.989925 0.996436 1.008813 1.019130 1.024390 1.028753 1.045524 1.050504 1.071573 1.078603 1.081573 1.094971 1.112303 1.132979 1.147981 1.151445 1.168415 1.168625 1.181928 1.193356 1.207890 1.226938 1.235723 1.262659 1.273102 1.295893 1.323385 1.326021 1.333753 1.345547 1.377110 1.430563 1.481201 1.484147 1.493012 1.519614 1.538648 1.583625 1.608000 22.270897 22.341498 22.355665 22.399471 22.501045 22.505479 22.543444 22.545139 22.563115 22.570624 22.579592 22.588506 22.595624 22.600355 22.662565 22.667274 22.669388 22.673033 22.675928 22.697385 22.704441 22.708861 22.736992 22.765573 22.771881 22.793967 22.804336 31.496362 31.598869 31.621759 22.043998 22.044543 22.044499 15.954964 15.954954 15.958239 15.953449 15.953450 15.954609 15.954639 15.955659 15.956161 15.955740 15.956195 15.955560 15.955658 15.954136 15.954217 15.954166 15.955626 15.956085 15.955754 15.953858 15.954285 15.954195 15.955886 15.955718 15.955999 15.954218 15.954243 1.794881 1.893292 1.909816 1.520782 1.590698 1.538322 1.506453 1.633286 1.663162 1.608423 1.623261 1.638329 1.607968 1.640331 1.609339 1.684999 1.687127 1.518037 1.455846 1.487347 1.457457 1.533212 1.510138 1.507452 1.506773 1.410792 1.296780 1.313140 1.326235 1.059248 1.140157 1.303879 1.437955 1.341195 1.415162 1.294283 1.383417 1.377887 1.242149 1.348707 1.204231 1.215746 1.366243 1.464024 1.272896 1.228122 1.245836 1.248990 1.037864 1.089330 1.381172 1.450524 1.087384 1.366823 1.337722 1.162234 1.279640 1.311748 1.360584 1.448440 1.375116 1.893663 1.247301 1.141080 1.146732 1.277988 1.154280 1.266918 1.156275 1.391630 1.810440 1.755295 1.613056 1.538660 1.374140 1.381565 1.449637 1.380052 1.405883 1.470573 1.703914 1.843058 1.414530 1.448486 1.361156 1.525047 1.694542 1.589464 1.348859 1.634121 1.194581 1.227498 1.170672 1.307161 1.320432 1.208713 1.253448 1.170711 1.492078 1.317354 1.209324 1.254673 1.732044 1.345909 1.522468 1.599921 1.527604 1.294696 1.544617 1.810353 1.571014 1.752328 1.133150 1.103961 1.214936 1.365235 1.380096 0.963624 1.513919 1.143459 1.219568 1.290796 1.341012 1.192463 1.253884 1.272380 1.327709 1.379106 1.383421 1.448595 1.345606 1.418578 1.448832 1.456281 1.578872 1.462350 1.683702 1.649162 1.878967 1.520656 1.430098 1.979797 1.536085 1.575120 1.695673 1.477151 1.645653 1.738197 1.618821 1.733416 1.618594 1.724468 1.579819 1.743999 2.009708 1.543586 1.641112 1.636564 1.652580 1.878846 1.611462 1.648844 1.593421 1.635755 1.958384 2.078202 1.617679 1.915666 1.843368 2.008994 1.864873 1.963151 1.846744 1.772568 1.927988 1.960984 1.845014 2.015773 1.988929 2.107831 2.096136 1.829219 1.878083 1.753163 1.861325 1.886708 1.998572 2.181837 2.013112 1.902743 1.877579 2.121905 2.344433 2.423769 2.617816 2.225588 1.984585 2.111505 2.111159 2.194600 2.274408 2.298370 3.015352 2.756155 2.660316 2.763752 2.893146 2.216882 1.885698 2.291882 2.284884 2.160798 2.534062 2.165440 2.059532 2.449932 2.737543 2.564472 2.530876 2.049671 2.617959 2.433358 2.317857 2.470689 2.312563 2.435418 2.611700 2.397496 2.463580 2.826017 2.807318 2.831364 2.938321 2.815414 2.855396 2.855380 2.840767 2.931985 2.915215 2.837735 2.822556 2.872655 2.842701 2.897301 2.902568 2.898838 2.709574 2.946363 2.954550 3.025797 2.974791 2.982787 2.887314 2.887039 2.786726 2.676408 2.653360 2.581684 2.625913 2.662652 2.807673 2.714523 2.710187 2.624432 2.691851 2.748316 2.786970 2.712938 2.912477 2.906575 2.727148 2.899087 3.075781 2.886065 2.848005 2.964148 2.977654 3.863014 3.106166 3.012261 4.178836 4.065657 57.410788 57.407901 57.408268 57.405690 57.410345 57.412335 57.406124 57.405979 57.410414 57.405777 57.406389 57.404018 57.401070 57.401938 57.395818 57.396601 57.393069 57.396392 57.395266 57.398643 57.397818 57.398436 57.396472 57.381370 57.381287 57.383132 57.385396 80.073878 80.071366 80.066430 1.197829388827D+03 PT17461.500S Fri May 5 15:07:57 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15973 0.83020 0.87592 0.79156 0.97673 1.06069 0.89101 -0.02554 0.21402 0.28538 1.15973 0.83021 0.87638 0.79051 0.97395 1.06425 0.88973 -0.03181 0.21834 0.28234 1.15899 0.83119 0.82017 0.71191 1.00399 0.99044 1.18302 0.19608 0.06446 0.46855 1.17440 0.81360 0.72239 0.75294 0.85817 0.76572 0.91359 0.05920 0.10784 0.18219 1.17437 0.81380 0.75799 0.36584 0.83821 0.89332 0.86955 -0.00413 -0.11240 -0.10540 1.17438 0.81379 0.75794 0.36724 0.84186 0.89059 0.86770 -0.02135 -0.11436 -0.09157 1.17432 0.81400 0.77624 0.27293 0.91084 0.87749 0.80109 0.07929 0.03492 0.19001 1.17432 0.81400 0.77607 0.27429 0.91320 0.87551 0.80066 0.07873 0.03868 0.19400 1.17433 0.81397 0.75331 0.53490 0.83721 0.89342 0.91031 0.12569 0.19457 0.14107 1.17433 0.81397 0.75306 0.53852 0.84274 0.89218 0.90639 0.11734 0.20342 0.14669 1.17433 0.81398 0.75122 0.54571 0.85434 0.89976 0.88951 0.20656 0.23667 0.06536 1.17433 0.81396 0.75152 0.53989 0.86129 0.89588 0.88647 0.19584 0.23114 0.07486 1.17431 0.81379 0.75553 0.44184 0.90481 0.90491 0.82061 -0.14406 -0.08966 0.10848 1.17430 0.81378 0.75591 0.43814 0.90577 0.90380 0.82295 -0.14535 -0.09026 0.09859 1.17437 0.81409 0.75447 0.51356 0.84759 0.88869 0.89178 0.19148 0.15158 0.01219 1.17437 0.81409 0.75457 0.51399 0.85385 0.88664 0.88735 0.18422 0.15130 0.01739 1.17437 0.81408 0.75398 0.51333 0.83967 0.88538 0.90190 0.10278 0.11923 0.13495 1.17437 0.81408 0.75407 0.51298 0.84601 0.88369 0.89739 0.09141 0.12399 0.14181 1.17438 0.81412 0.75522 0.52045 0.84528 0.87653 0.90387 0.16986 0.05132 0.14303 1.17438 0.81412 0.75521 0.52138 0.85206 0.87443 0.89924 0.16656 0.05391 0.14296 1.17435 0.81395 0.75540 0.54797 0.93319 0.90928 0.78762 0.19683 0.03473 0.20826 1.17435 0.81395 0.75541 0.54341 0.93118 0.90821 0.79233 0.18631 0.04058 0.21039 1.17432 0.81398 0.74965 0.53990 0.90379 0.93165 0.80670 0.08619 0.17201 0.21955 1.17432 0.81398 0.74981 0.53869 0.90517 0.92966 0.80887 0.08423 0.17426 0.21834 1.17438 0.81410 0.75593 0.51337 0.90165 0.93359 0.79085 0.02053 0.11923 0.21193 1.17438 0.81409 0.75591 0.51383 0.90158 0.93047 0.79394 0.01989 0.12283 0.21147 1.17437 0.81410 0.75548 0.50907 0.91930 0.91265 0.79470 0.17690 -0.02275 0.21264 1.17437 0.81410 0.75552 0.51054 0.91965 0.91044 0.79638 0.17671 -0.02076 0.20963 1.17439 0.81412 0.75797 0.50946 0.90541 0.93177 0.78465 0.05563 0.12352 0.17725 1.17439 0.81412 0.75801 0.50919 0.90573 0.92901 0.78713 0.05863 0.12377 0.17368 0.49590 0.18219 0.51861 0.22316 0.51830 0.21876 0.51750 0.20775 0.51907 0.22340 0.52130 0.25321 0.52123 0.25201 0.52176 0.25222 0.52177 0.25239 0.52140 0.25106 0.52126 0.25018 0.51404 0.20701 0.51542 0.22043 0.52201 0.25231 0.52192 0.25184 0.51982 0.24230 0.51991 0.24277 0.52030 0.24498 0.52034 0.24467 0.52000 0.24221 0.51991 0.24213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N N C C C C C C C 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 -0.059688 -0.053614 -0.428803 -0.350058 0.508865 0.513799 0.068876 0.060534 -0.378766 -0.388633 -0.437436 -0.425171 0.309457 0.322358 -0.239793 -0.237779 -0.239677 -0.239806 -0.254048 -0.254247 -0.361590 -0.356116 -0.397741 -0.397324 -0.235560 -0.238381 -0.246479 -0.246597 -0.234184 -0.233662 0.321907 0.258232 0.262946 0.274752 0.257535 0.225495 0.226768 0.226019 0.225842 0.227537 0.228558 0.278947 0.264149 0.225678 0.226239 0.237880 0.237325 0.234723 0.234989 0.237793 0.237951 0.00000 -9.97179 -9.93357 -9.93173 -9.92591 -9.92432 -9.92151 -9.92072 -9.92033 -9.91952 -9.91805 -9.91688 -9.91505 -9.91405 -9.90815 -9.89915 -9.89884 -9.89807 -9.89764 -9.89630 -9.89469 -9.89123 -9.89058 -9.89045 -9.88592 -9.88445 -0.92945 -0.83078 -0.82996 -0.78867 -0.78446 -0.76670 -0.75844 -0.70592 -0.70107 -0.69048 -0.68753 -0.68490 -0.66623 -0.66047 -0.65681 -0.61541 -0.61432 -0.56904 -0.56201 -0.55588 -0.54149 -0.53402 -0.53172 -0.52717 -0.52275 -0.51242 -0.48296 -0.48195 -0.46568 -0.46041 -0.45071 -0.43527 -0.42174 -0.41750 -0.40882 -0.40680 -0.40443 -0.39167 -0.38990 -0.38846 -0.38549 -0.38437 -0.38241 -0.37100 -0.36588 -0.36339 -0.35557 -0.35443 -0.34627 -0.33083 -0.32565 -0.31962 -0.31577 -0.31486 -0.31335 -0.30767 -0.29945 -0.29566 -0.29235 -0.28585 -0.28302 -0.25498 -0.24134 -0.24068 -0.23930 -0.23180 -0.21754 -0.21669 -0.20926 -0.20384 -0.19644 -0.19353 -0.08756 -0.06936 -0.05132 -0.04978 -0.03321 -0.03008 -0.02259 -0.01609 -0.00687 0.02248 0.03889 0.08822 0.09160 0.09356 0.09426 0.10067 0.10365 0.10853 0.11332 0.11928 0.12150 0.12713 0.12823 0.13140 0.13512 0.14077 0.14186 0.14575 0.14697 0.15095 0.15499 0.16250 0.16743 0.17037 0.17160 0.17521 0.18300 0.18835 0.19027 0.19397 0.19840 0.20869 0.20933 0.21277 0.21681 0.22388 0.23183 0.23776 0.23890 0.24121 0.25375 0.25773 0.26078 0.26254 0.26783 0.27060 0.27492 0.27614 0.27905 0.28244 0.28571 0.29009 0.29373 0.30079 0.30728 0.30831 0.31813 0.32309 0.32551 0.32726 0.33079 0.33867 0.34277 0.34606 0.35221 0.35382 0.35577 0.35711 0.36217 0.36620 0.36657 0.36955 0.37303 0.37515 0.37677 0.37937 0.38321 0.38406 0.38872 0.39133 0.39304 0.39628 0.39929 0.40128 0.40763 0.40902 0.41048 0.41520 0.41789 0.42090 0.42541 0.42765 0.43380 0.43557 0.43933 0.44636 0.44870 0.45424 0.45761 0.46444 0.46906 0.47034 0.47471 0.48463 0.49270 0.49335 0.50261 0.50858 0.51743 0.53038 0.53537 0.55585 0.56105 0.56180 0.56605 0.57545 0.58577 0.59274 0.60151 0.60731 0.61544 0.61879 0.62384 0.62900 0.63493 0.64291 0.64725 0.65162 0.65475 0.66243 0.66542 0.67365 0.68231 0.70258 0.70674 0.71631 0.72164 0.72961 0.73270 0.73700 0.75114 0.76117 0.79554 0.80117 0.82972 0.84853 0.85210 0.87933 0.88768 0.89585 0.90626 0.91611 0.92043 0.92644 0.93203 0.93948 0.94623 0.94895 0.96042 0.97392 0.98377 0.98992 0.99644 1.00881 1.01913 1.02439 1.02875 1.04552 1.05050 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H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15978 0.83017 0.87971 0.79531 0.95341 1.03878 0.91675 -0.00581 0.21520 0.28067 1.15976 0.83018 0.87451 0.82349 0.95254 1.04978 0.91044 0.00306 0.21369 0.27336 1.15907 0.83116 0.81623 0.74832 1.02675 0.97127 1.13962 0.25762 0.11041 0.42151 1.17442 0.81361 0.72367 0.74607 0.85496 0.76597 0.90969 0.04963 0.09408 0.15322 1.17440 0.81384 0.75442 0.41422 0.82890 0.91094 0.84112 0.01872 -0.16561 -0.04484 1.17443 0.81382 0.75666 0.39514 0.83472 0.86392 0.87238 0.00051 -0.08501 -0.11996 1.17439 0.81400 0.77651 0.29524 0.89829 0.86367 0.79642 0.06109 0.03829 0.18226 1.17440 0.81397 0.77589 0.29646 0.90008 0.86200 0.79324 0.05331 0.03536 0.18920 1.17438 0.81400 0.75280 0.55169 0.83091 0.91611 0.86782 0.11477 0.18846 0.15616 1.17438 0.81398 0.75358 0.55828 0.83107 0.85990 0.92311 0.13932 0.19841 0.11610 1.17438 0.81401 0.75078 0.56545 0.84285 0.92268 0.85192 0.16681 0.24273 0.09977 1.17437 0.81400 0.75065 0.56145 0.85096 0.87213 0.89461 0.20723 0.22752 0.05544 1.17435 0.81383 0.75272 0.48126 0.91303 0.90608 0.78814 -0.22463 -0.11314 0.21315 1.17435 0.81381 0.75209 0.48758 0.91327 0.90632 0.78669 -0.23488 -0.11932 0.22156 1.17441 0.81412 0.75366 0.52982 0.83974 0.91014 0.85577 0.16624 0.11638 0.07612 1.17441 0.81412 0.75415 0.52974 0.84504 0.86354 0.89753 0.19810 0.16715 -0.01117 1.17441 0.81412 0.75319 0.52863 0.83382 0.90747 0.86314 0.11581 0.08681 0.15343 1.17441 0.81412 0.75376 0.52912 0.83433 0.86115 0.90949 0.10521 0.12945 0.12432 1.17442 0.81416 0.75479 0.53641 0.84280 0.89304 0.86606 0.18832 0.00649 0.17036 1.17442 0.81416 0.75502 0.53882 0.83811 0.85056 0.91307 0.15563 0.08272 0.12549 1.17440 0.81397 0.75535 0.56580 0.95897 0.90762 0.73972 0.19111 0.02876 0.21595 1.17439 0.81397 0.75509 0.56717 0.96220 0.90848 0.73693 0.18877 0.03037 0.21681 1.17438 0.81401 0.74955 0.55932 0.91394 0.93089 0.76866 0.05670 0.16525 0.25052 1.17437 0.81401 0.74974 0.55448 0.91578 0.93132 0.76652 0.04836 0.15992 0.25438 1.17441 0.81413 0.75528 0.52954 0.91629 0.93658 0.75224 -0.01376 0.12001 0.24490 1.17441 0.81412 0.75496 0.53196 0.91740 0.93811 0.74992 -0.01847 0.12444 0.24602 1.17441 0.81413 0.75521 0.52382 0.93889 0.90898 0.75709 0.15909 -0.03294 0.24007 1.17441 0.81413 0.75489 0.52711 0.94078 0.90956 0.75484 0.15786 -0.03200 0.24153 1.17443 0.81415 0.75783 0.52709 0.91895 0.93060 0.74753 0.01877 0.10566 0.23451 1.17444 0.81415 0.75787 0.52777 0.92056 0.93118 0.74521 0.01930 0.10161 0.23790 0.49301 0.18836 0.51435 0.23686 0.51526 0.22813 0.51191 0.20732 0.51578 0.23721 0.51671 0.26455 0.51634 0.26188 0.51679 0.26332 0.51655 0.26158 0.51652 0.26116 0.51624 0.25824 0.51044 0.21643 0.51026 0.21580 0.51716 0.26676 0.51773 0.27499 0.51543 0.25252 0.51540 0.25238 0.51577 0.25496 0.51575 0.25472 0.51538 0.25165 0.51532 0.25112 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N N C C C C C C C 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 -0.063970 -0.090825 -0.481954 -0.285319 0.453886 0.493383 0.099842 0.106096 -0.367084 -0.368122 -0.431379 -0.408370 0.295209 0.298532 -0.236400 -0.232609 -0.230834 -0.235357 -0.246853 -0.248011 -0.351648 -0.354173 -0.383228 -0.368892 -0.229648 -0.232867 -0.238749 -0.243101 -0.229521 -0.229981 0.318637 0.248796 0.256606 0.280770 0.247005 0.218734 0.221784 0.219890 0.221868 0.222314 0.225515 0.273133 0.273932 0.216087 0.207282 0.232050 0.232225 0.229262 0.229528 0.232967 0.233560 0.00000 -1.62137734e+00 4.88015859e-02 6.95280381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1211 0.1240 1.7672 4.4858 -151.6499 -148.8506 -176.5495 2.0600 -0.7118 -2.9999 7.3668 10.1661 -17.5329 2.0600 -0.7118 -2.9999 -105.3789 -1.2162 27.0802 -44.3451 7.0015 -4.6777 56.2236 2.0957 15.5396 8.2315 -6726.6984 -5852.4201 -2946.5609 -13.3284 253.3112 -42.4086 -16.8154 298.2177 -81.8826 -2004.7240 -1597.7022 -1774.6260 51.1923 55.7207 1.9100 0 -1204.095085 6.157E-9 9.911E-6 5.4770361,7.5582122,-13.0352483,1.5315296,-0.5292342,-2.2303558 C01 [X(C27H21N3)] -1.6213773 0.0488016 0.6952804 @ -0.000014148 0.000021523 -0.000009583 0.000013118 0.000004474 -0.000005022 0.000000692 -0.000030618 0.000019939 -0.000019891 -0.000037921 0.000025795 -0.000011599 0.000005883 -0.000000805 -0.000015086 0.000005764 -0.000010508 0.000026517 -0.000000962 -0.000025826 -0.000009288 0.000019986 0.000004260 0.000008722 -0.000009918 0.000000362 0.000003507 0.000004840 -0.000007043 0.000023085 0.000011160 -0.000014789 -0.000001189 -0.000009615 0.000025863 0.000018764 0.000018395 0.000013753 0.000012784 0.000002557 0.000000582 0.000001182 0.000002506 0.000006736 0.000002014 -0.000009109 0.000014099 0.000004192 -0.000008746 0.000008795 -0.000010276 -0.000001922 -0.000008795 0.000007010 -0.000003855 0.000002200 0.000001015 0.000010586 -0.000000660 0.000003386 -0.000018525 -0.000001761 -0.000006080 -0.000008109 0.000002076 -0.000036945 0.000013590 -0.000006428 -0.000014777 -0.000003370 -0.000000939 -0.000009395 0.000011972 -0.000002607 -0.000003024 0.000003664 -0.000002416 0.000005771 -0.000009538 -0.000004108 0.000002419 0.000001765 -0.000003191 0.000013113 0.000001859 -0.000002989 -0.000004082 0.000004199 -0.000002608 0.000006973 0.000011403 -0.000004665 -0.000001483 0.000000072 -0.000000472 -0.000001005 -0.000004043 0.000002097 -0.000003455 -0.000004287 0.000007566 -0.000007068 -0.000000838 -0.000007980 0.000000860 -0.000004955 0.000005257 -0.000001152 0.000001378 0.000000285 0.000001983 -0.000000677 0.000002212 -0.000003470 -0.000000981 0.000003287 0.000002791 -0.000002457 0.000002837 -0.000003474 -0.000003934 0.000003756 0.000003493 0.000000349 -0.000003272 -0.000000211 0.000003079 -0.000000771 0.000012017 -0.000005399 -0.000004942 0.000004801 0.000005221 -0.000003851 0.000002913 0.000001431 -0.000000924 -0.000002344 -0.000000283 0.000001369 0.000001166 0.000005330 -0.000005767 -0.000003183 0.000003452 -0.000004120 0.000001439 0.000002662 -0.000004252 -0.000003103 0.000000962 -0.000002026 366.30899999999974 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000035509 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C27H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 366.30899999999974 0 1 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5165.inp" -scrdir="/scratch/" chk=000035509-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035509 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 14 14 14 12 12 12 12 12 12 12 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 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000058 0.083485 0.024246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2626.5074866682 342 804 342 102 102 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 51 51 51 1.00e+00 60 F C27H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.30899999999974 AuxInfo=1/0/N:29,30,19,20,25,27,26,28,15,17,16,18,21,23,22,24,9,11,10,12,13,14,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2,30.2/rA:51N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1s3;s2s3;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s13;s14;s13;s14;s21;s22;s23;s24;s25s27;s26s28;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1436095 0.1383215 0.0987510 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= 24753 NPrTT= 127953 LenC2= 20803 LenP2D= 63361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.39D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 327 327 328 328 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1203.68488855116 -1203.74779261465 -0.062904063489 -1203.92825195369 -0.180459339041 -1203.23907619700 0.689175756694 -1204.03611562351 -0.797039426513 -1204.08850643922 -0.052390815712 -1204.09485461907 -0.006348179852 -1204.09516364749 -0.000309028423 -1204.09518752238 -0.000023874883 -1204.09507700539 0.000110516988 -1204.09510152725 -0.000024521857 -1204.09509596440 0.000005562844 -1204.09510233379 -0.000006369389 -1204.09510263700 -0.000000303206 -1204.09510264378 -0.000000006781 -1204.09510264384 -0.000000000058 -1204.09510264406 -0.000000000222 -1204.09510264407 -0.000000000006 -1204.09510264 18 1.197829367379e+03 -8.050264212544e+03 3.021832255853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 939524096 MDV= 939283831 LenX= 939283831 LenY= 939166426 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523240 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.84D+02 9.41D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.55D+02 2.25D+00. 153 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.03D+00 7.17D-02. 153 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.20D-04 1.10D-03. 119 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.60D-07 2.50D-05. 18 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.57D-11 1.82D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.37D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 752 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.189 7.463 355.820 0.219 -13.214 228.641 702.641 15.966 660.622 -8.794 -44.360 390.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12703.800S Fri May 5 16:01:17 2017 -14.04577 -13.98882 -13.98807 -9.98868 -9.98658 -9.97179 -9.93356 -9.93172 -9.92591 -9.92432 -9.92150 -9.92072 -9.92033 -9.91952 -9.91805 -9.91688 -9.91504 -9.91405 -9.90815 -9.89915 -9.89884 -9.89806 -9.89763 -9.89630 -9.89469 -9.89123 -9.89058 -9.89045 -9.88591 -9.88445 -0.92946 -0.83078 -0.82996 -0.78867 -0.78446 -0.76670 -0.75845 -0.70592 -0.70107 -0.69048 -0.68753 -0.68490 -0.66623 -0.66047 -0.65680 -0.61541 -0.61432 -0.56904 -0.56201 -0.55587 -0.54149 -0.53402 -0.53172 -0.52717 -0.52275 -0.51242 -0.48296 -0.48196 -0.46568 -0.46041 -0.45071 -0.43527 -0.42174 -0.41751 -0.40881 -0.40680 -0.40443 -0.39167 -0.38990 -0.38846 -0.38549 -0.38437 -0.38241 -0.37100 -0.36588 -0.36339 -0.35557 -0.35442 -0.34626 -0.33083 -0.32565 -0.31961 -0.31577 -0.31485 -0.31334 -0.30767 -0.29945 -0.29566 -0.29235 -0.28585 -0.28302 -0.25498 -0.24133 -0.24068 -0.23930 -0.23180 -0.21754 -0.21669 -0.20927 -0.20384 -0.19645 -0.19353 -0.08755 -0.06936 -0.05131 -0.04978 -0.03320 -0.03008 -0.02259 -0.01609 -0.00687 0.02248 0.03889 0.08823 0.09160 0.09357 0.09425 0.10067 0.10365 0.10853 0.11332 0.11928 0.12150 0.12713 0.12823 0.13139 0.13511 0.14078 0.14186 0.14575 0.14697 0.15095 0.15497 0.16250 0.16743 0.17037 0.17161 0.17517 0.18301 0.18832 0.19025 0.19398 0.19839 0.20869 0.20930 0.21276 0.21680 0.22390 0.23182 0.23775 0.23891 0.24121 0.25375 0.25775 0.26077 0.26260 0.26785 0.27062 0.27495 0.27617 0.27906 0.28246 0.28573 0.29009 0.29374 0.30081 0.30728 0.30832 0.31813 0.32309 0.32548 0.32726 0.33078 0.33867 0.34280 0.34608 0.35219 0.35382 0.35578 0.35713 0.36220 0.36620 0.36658 0.36955 0.37303 0.37516 0.37679 0.37938 0.38323 0.38407 0.38873 0.39136 0.39307 0.39631 0.39930 0.40129 0.40766 0.40904 0.41049 0.41522 0.41790 0.42091 0.42539 0.42762 0.43380 0.43558 0.43932 0.44634 0.44873 0.45425 0.45763 0.46442 0.46903 0.47033 0.47473 0.48462 0.49271 0.49334 0.50260 0.50858 0.51749 0.53038 0.53541 0.55585 0.56105 0.56178 0.56607 0.57550 0.58578 0.59273 0.60152 0.60732 0.61543 0.61879 0.62384 0.62899 0.63492 0.64288 0.64725 0.65160 0.65472 0.66242 0.66538 0.67365 0.68229 0.70257 0.70673 0.71630 0.72164 0.72961 0.73270 0.73702 0.75114 0.76116 0.79553 0.80116 0.82976 0.84851 0.85206 0.87933 0.88766 0.89586 0.90627 0.91612 0.92042 0.92644 0.93204 0.93950 0.94624 0.94896 0.96043 0.97398 0.98379 0.98995 0.99645 1.00883 1.01916 1.02437 1.02876 1.04549 1.05052 1.07156 1.07863 1.08162 1.09499 1.11234 1.13302 1.14799 1.15145 1.16844 1.16863 1.18196 1.19337 1.20790 1.22696 1.23574 1.26268 1.27313 1.29591 1.32340 1.32603 1.33376 1.34553 1.37713 1.43055 1.48120 1.48415 1.49304 1.51959 1.53864 1.58363 1.60799 22.27090 22.34150 22.35567 22.39947 22.50105 22.50547 22.54345 22.54514 22.56312 22.57063 22.57959 22.58851 22.59563 22.60036 22.66257 22.66728 22.66939 22.67304 22.67593 22.69738 22.70444 22.70886 22.73699 22.76558 22.77188 22.79397 22.80434 31.49634 31.59885 31.62174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N N C C C C C C C 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 -0.063876 -0.090947 -0.481868 -0.284652 0.453946 0.493034 0.099441 0.106008 -0.367179 -0.368071 -0.431520 -0.408155 0.295525 0.298651 -0.236430 -0.232576 -0.230866 -0.235490 -0.246810 -0.247963 -0.351716 -0.354146 -0.383315 -0.368904 -0.229684 -0.232906 -0.238818 -0.243107 -0.229490 -0.229934 0.318629 0.248808 0.256561 0.280821 0.246933 0.218742 0.221774 0.219927 0.221922 0.222299 0.225484 0.273093 0.273867 0.216113 0.207276 0.232058 0.232217 0.229276 0.229516 0.232960 0.233542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.063876 -0.090947 -0.163239 -0.284652 0.453946 0.493034 0.099441 0.106008 -0.118371 -0.111510 -0.150699 -0.161222 0.295525 0.298651 -0.017688 -0.010802 -0.010939 -0.013567 -0.024512 -0.022479 -0.078623 -0.080280 -0.167202 -0.161628 0.002374 -0.000689 -0.009542 -0.013591 0.003470 0.003608 0.00000 -1.62436921e+00 5.03437289e-01 4.71456699e-01 3.62188589e+02 7.46258145e+00 3.55820467e+02 2.19095893e-01 -1.32138100e+01 2.28640523e+02 -7.0611 -4.1393 -0.0004 0.0005 0.0006 2.3604 15.3659 22.9828 27.8082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1547 22.9322 27.7888 31.6621 35.8042 38.6212 50.3919 59.8493 69.6696 90.2162 143.2887 160.7876 195.3175 221.2857 233.7357 239.8089 254.4427 262.8774 284.7950 330.8232 360.9797 395.6692 400.7999 402.0648 403.4164 405.8183 408.3703 456.8151 481.0492 492.5596 521.8945 534.3619 587.6816 613.2689 614.2244 615.0488 616.0737 619.9870 628.3983 634.3814 657.4789 667.4511 696.4508 697.9511 701.5981 705.0732 708.8424 743.7184 759.2738 778.5837 781.5607 791.2101 812.4925 850.5319 851.8305 853.7360 856.8762 890.9454 903.4252 922.0213 930.3056 931.7103 938.4329 957.3609 977.1086 981.3077 981.7888 982.6434 989.1982 989.5552 989.9361 990.8914 993.7956 998.7329 1004.0446 1004.4148 1012.4962 1022.9611 1025.9534 1027.4636 1041.6441 1063.2078 1077.8821 1080.6281 1085.5787 1094.5616 1134.8304 1165.7177 1168.0947 1170.9177 1173.5018 1174.0009 1178.4140 1187.8201 1189.1204 1191.5498 1211.2185 1252.5881 1307.6235 1313.7793 1314.6533 1316.5506 1337.5152 1378.2479 1381.8943 1384.3662 1385.6343 1404.2498 1431.7235 1434.1797 1436.1048 1439.2704 1475.0896 1477.4297 1481.1913 1487.8320 1572.4133 1583.4330 1590.2764 1591.4151 1599.1643 1605.9718 1611.4208 1613.3718 1613.9965 1632.4836 3113.9035 3117.9972 3118.2235 3120.6673 3130.0656 3131.0075 3132.3250 3132.5774 3145.5364 3145.6982 3146.4522 3147.5393 3155.7242 3159.4337 3159.7119 3160.1702 3165.1256 3166.7668 3170.6795 3171.6416 3582.8224 4.0125 4.0877 3.9809 4.1185 4.7211 4.7215 5.1095 5.1260 5.1425 5.4066 5.0011 4.9565 4.8491 4.9639 4.7523 5.9753 5.4526 5.2902 4.9099 6.6913 5.8925 4.8200 2.8652 3.3090 2.8725 3.1251 4.8680 4.0584 3.8254 3.8299 3.6823 1.1602 5.7253 6.0501 6.4328 6.3846 6.3971 6.6546 7.6075 5.9364 5.2803 6.3269 2.7345 1.8179 1.7096 1.7951 2.1056 3.6968 1.8783 2.2994 2.1338 2.5964 6.1441 1.2545 1.2493 1.2571 1.2580 4.4009 2.9083 1.9428 1.4567 1.4542 1.9136 4.2808 1.3943 1.3821 1.4306 1.4207 5.2820 5.3273 5.4363 5.7918 1.3532 1.3374 1.3393 1.3424 4.9280 2.5621 2.2080 2.1215 2.2865 2.8724 1.5722 1.5822 1.5883 1.8598 2.7892 2.9315 1.0741 1.0586 1.0665 1.0698 1.1379 1.1311 1.1815 1.1230 3.7867 2.2275 1.3349 1.3564 1.3637 1.3640 3.8196 7.1477 9.2704 9.0069 8.9985 2.7103 2.2021 2.2344 2.2675 2.2804 2.1853 2.2794 2.3863 2.5178 5.2956 6.2771 6.1886 6.2836 6.0368 6.0833 6.1811 6.0590 6.1405 11.3149 1.0879 1.0870 1.0845 1.0844 1.0891 1.0884 1.0868 1.0870 1.0922 1.0922 1.0927 1.0941 1.0948 1.0956 1.0947 1.0961 1.1001 1.0986 1.1003 1.0998 1.0779 0.0005 0.0013 0.0018 0.0024 0.0036 0.0041 0.0076 0.0108 0.0147 0.0259 0.0605 0.0755 0.1090 0.1432 0.1530 0.2025 0.2080 0.2154 0.2346 0.4315 0.4524 0.4446 0.2712 0.3152 0.2754 0.3032 0.4783 0.4990 0.5216 0.5475 0.5909 0.1952 1.1650 1.3406 1.4299 1.4230 1.4305 1.5071 1.7700 1.4076 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