Gaussian 09 GINC-KIMIK2065 CBGUSER 000131491 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.2677999999997 0 1 AuxInfo=1/0/N:24,30,29,27,28,26,25,23,18,16,7,8,9,10,17,11,14,22,19,12,21,13,20,15,5,6,4,1,3,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:58OOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s3s13;s13;s15;s16;s4s17s18;s2;s20;s21;s20;s3;s21;s22;s23s26;s22;s25;s28s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s1;s17;s18;s23;s24;s24;s24;s25;s26;s27;s4;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10058.inp" -scrdir="/scratch/" chk=000131491.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 000131491 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 12 45 14 20 15 24 19 55 7 8 11 9 10 13 9 31 32 10 33 34 35 36 37 38 12 39 40 14 41 15 16 42 43 17 18 44 19 46 19 47 21 23 22 25 26 28 27 48 49 50 51 29 52 27 53 54 30 56 30 57 58 1.4305 0.9727 1.4243 1.3692 1.363 1.4259 1.3612 0.9727 1.4682 1.4679 1.4625 1.4683 1.4661 1.3994 1.5305 1.0968 1.0985 1.5306 1.0938 1.0985 1.0939 1.0982 1.0977 1.0972 1.5305 1.0988 1.0985 1.5271 1.0944 1.4103 1.4098 1.0964 1.0966 1.3948 1.3947 1.0871 1.3948 1.0874 1.3949 1.0866 1.4027 1.3937 1.4152 1.4044 1.4045 1.4044 1.3918 1.0865 1.0934 1.0945 1.0946 1.3951 1.0879 1.3953 1.088 1.0861 1.3952 1.0881 1.3918 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 14 15 19 7 7 8 9 9 10 5 5 5 9 9 31 5 5 5 10 10 33 6 6 6 7 7 35 6 6 6 8 8 37 5 5 5 12 12 39 1 1 1 11 11 14 6 6 15 2 2 2 12 12 42 3 3 13 13 13 18 15 15 19 16 16 19 4 4 17 2 2 21 20 20 22 21 21 26 20 20 27 3 3 3 49 49 50 21 21 29 22 22 27 23 23 26 22 22 30 25 25 30 28 28 29 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 20 24 55 8 11 11 10 13 13 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 12 39 40 39 40 40 11 14 41 14 41 41 15 16 16 12 42 43 42 43 43 13 17 17 18 44 44 19 46 46 19 47 47 17 18 18 21 23 23 22 25 25 26 28 28 27 48 48 49 50 51 50 51 51 29 52 52 27 53 53 26 54 54 30 56 56 30 57 57 29 58 58 107.4488 116.6949 117.0063 108.9154 109.8868 110.5215 110.5471 115.6379 118.0253 119.7345 111.0187 109.9754 110.7593 108.1247 109.4975 107.3584 111.0739 112.0091 110.7415 105.7456 109.5737 107.5113 110.5318 113.1246 108.7253 108.245 109.6895 106.4141 110.549 109.8754 110.6465 109.599 108.0625 108.0511 112.0785 111.6053 109.8131 109.4006 108.1007 105.5812 108.1997 108.5663 104.5986 113.331 111.6695 110.0413 121.647 120.4452 117.9078 108.843 108.0027 110.3249 109.9447 110.5924 109.0922 119.859 119.1057 121.0353 121.0483 121.1767 117.7699 120.008 119.6891 120.303 120.0048 119.6915 120.3034 120.0152 119.989 119.9959 121.2411 117.8335 120.9254 119.1507 121.5754 119.2739 119.2832 119.2798 121.4369 119.9207 121.0464 119.0296 108.2288 110.7417 110.4837 108.5818 108.6601 110.0779 120.6787 121.1252 118.1961 120.6789 120.5374 118.7837 120.0412 120.0216 119.937 120.6819 120.5351 118.783 120.0497 119.9538 119.9965 120.036 119.9545 120.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 45 45 45 20 20 20 14 14 24 24 15 15 15 55 55 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 39 39 39 40 40 40 1 1 1 11 11 11 41 41 41 6 6 16 16 6 6 15 15 3 3 13 13 13 13 44 44 15 15 46 46 16 16 47 47 2 2 23 23 2 2 21 21 20 20 25 25 20 20 22 22 21 21 28 28 21 21 26 26 20 20 48 48 21 21 52 52 22 22 53 53 22 22 56 56 25 25 57 57 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 12 12 12 14 14 14 20 20 15 15 24 24 24 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 27 27 27 27 30 30 30 30 30 30 30 30 11 14 41 12 42 43 21 23 13 17 49 50 51 17 18 9 31 32 9 31 32 10 33 34 10 33 34 12 39 40 12 39 40 7 35 36 7 35 36 8 37 38 8 37 38 15 16 15 16 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 3 17 3 17 18 44 18 44 19 46 19 46 19 47 19 47 4 18 4 18 4 17 4 17 22 25 22 25 27 48 27 48 26 28 26 28 29 52 29 52 27 53 27 53 30 56 30 56 26 54 26 54 30 57 30 57 23 54 23 54 29 58 29 58 28 58 28 58 178.9803 55.5985 -61.8567 -150.7055 89.9614 -29.1909 119.9427 -60.003 89.996 -89.9989 -179.1333 -60.2212 62.0099 0.0005 -179.9808 60.0443 179.6651 -61.828 -177.6846 -58.0637 60.4432 -60.0195 -178.0174 61.9753 177.7245 59.7267 -60.2806 175.7146 -61.1798 55.5486 -62.4022 60.7034 177.4318 49.6355 171.2002 -70.8177 -158.8808 -37.3161 80.666 -49.5887 71.5046 -169.2649 159.4454 -79.4613 39.7692 59.7329 -120.2871 -149.981 29.9989 -53.8134 -178.2178 66.0619 -174.5336 61.0619 -54.6583 68.7922 -55.6123 -171.3325 53.7739 -67.4833 174.9944 175.5041 54.2469 -63.2755 -68.8982 169.8446 52.3223 -178.3619 -57.9097 67.0477 57.2973 177.7495 -57.2931 -57.2037 63.2485 -171.7941 -61.1372 56.9775 177.5115 178.6186 -63.2667 57.2674 52.7882 170.9028 -68.5631 -0.0161 179.9787 -179.9965 -0.0017 -179.9844 0.8616 -0.0038 -179.1577 -179.9942 -0.0566 0.011 179.9486 0.0 -179.8151 179.1819 -0.6331 -179.996 -0.0147 0.0668 -179.952 179.9905 0.0093 -0.1955 179.8232 -179.9671 0.0493 -0.023 179.9933 179.982 -0.6917 0.036 179.3623 0.001 -179.9925 179.985 -0.0085 -179.9969 -0.0532 0.0195 179.9632 0.008 -179.9611 -179.9987 0.0323 -0.0156 179.9986 179.9911 0.0053 -0.0267 179.8377 -179.3666 0.4978 -0.0065 179.9721 -179.9518 0.0268 0.0048 -179.8597 179.9744 0.1099 0.0289 -179.9896 -179.9851 -0.0035 -0.0177 -179.9993 -179.9964 0.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 21447 LenP2D= 63840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.56D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00410 0.00436 0.00689 0.00750 0.00964 0.01020 0.01224 0.01343 0.01535 0.01760 0.01813 0.01973 0.01987 0.01999 0.02004 0.02031 0.02084 0.02086 0.02088 0.02093 0.02097 0.02114 0.02121 0.02153 0.02157 0.02159 0.02161 0.02164 0.02166 0.02169 0.02174 0.02179 0.02180 0.02202 0.02284 0.02423 0.02833 0.02977 0.03828 0.04289 0.04351 0.04434 0.04676 0.04898 0.05306 0.05482 0.05621 0.05679 0.05742 0.06010 0.06190 0.06214 0.07402 0.07857 0.08959 0.09011 0.09108 0.09126 0.09228 0.09383 0.09760 0.10267 0.10801 0.10932 0.12658 0.12938 0.13445 0.14609 0.15077 0.15796 0.15979 0.15996 0.15999 0.16000 0.16000 0.16002 0.16004 0.16012 0.16043 0.16067 0.16110 0.16124 0.16278 0.16559 0.16795 0.17600 0.19357 0.20131 0.21098 0.21969 0.22004 0.22046 0.22438 0.22610 0.22899 0.23274 0.23532 0.23969 0.24461 0.24669 0.24929 0.25035 0.25143 0.26906 0.27362 0.28133 0.29473 0.29760 0.30216 0.32341 0.33676 0.33815 0.33854 0.33875 0.33890 0.33924 0.33949 0.34013 0.34043 0.34110 0.34138 0.34259 0.34295 0.34346 0.34375 0.34423 0.34605 0.35010 0.35037 0.35058 0.35069 0.35146 0.35190 0.35222 0.35266 0.35277 0.35289 0.35566 0.35861 0.36635 0.37173 0.37650 0.38741 0.41153 0.41425 0.41482 0.41536 0.42022 0.43452 0.43967 0.44714 0.45061 0.45497 0.45606 0.45794 0.45951 0.46116 0.46413 0.46531 0.47003 0.47609 0.49526 0.50761 0.51356 0.52774 0.52882 0.53511 RFO step: Lambda=-5.18337541D-09. 1 2 0.00092292 0.00000037 0.00000015 0.00000000 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 R56 R57 R58 R59 R60 R61 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.77745 1.87548 2.79217 2.65483 2.68462 2.79905 2.66469 1.86873 2.80735 2.80595 2.80246 2.81661 2.79135 2.70253 2.90167 2.08895 2.11622 2.90763 2.08806 2.11649 2.08219 2.10639 2.11017 2.08796 2.90843 2.10951 2.09031 2.89185 2.09989 2.70717 2.69093 2.09555 2.08962 2.66254 2.66276 2.06718 2.67149 2.07266 2.66540 2.06678 2.72729 2.64532 2.73560 2.70589 2.71283 2.71044 2.70244 2.06598 2.08061 2.08886 2.09152 2.64176 2.06670 2.63451 2.07052 2.07007 2.63975 2.07220 2.70301 2.07027 2.07048 1.87266 2.06351 1.99151 1.93149 1.91516 1.96216 1.97282 1.94821 2.03646 2.05306 1.93073 1.89802 1.94459 1.90358 1.90202 1.88393 1.93633 1.90976 1.93684 1.89752 1.90105 1.88110 1.92842 1.89818 1.92000 1.91984 1.90089 1.89626 1.92407 1.94934 1.90428 1.89543 1.90082 1.88903 1.96723 1.96807 1.89735 1.88281 1.87897 1.86471 1.83937 1.93280 1.91313 1.95302 1.93733 1.88822 2.10685 2.13822 2.03795 1.83595 1.91045 1.93607 1.92847 1.93144 1.91999 2.13064 2.03329 2.11878 2.13314 2.08646 2.06327 2.09659 2.05641 2.12993 2.08747 2.11471 2.08076 2.14461 2.04749 2.09100 2.00816 2.16184 2.11319 2.06529 2.13346 2.08444 2.08835 2.06949 2.12534 2.08895 2.11486 2.07937 1.84194 1.93032 1.91871 1.93338 1.91848 1.91973 2.10386 2.07280 2.10651 2.09751 2.07979 2.10588 2.11304 2.07200 2.09814 2.11200 2.07037 2.10082 2.09962 2.09536 2.08820 2.09695 2.09759 2.08864 2.97034 0.85517 -1.22687 3.09515 1.02289 -1.09902 -3.11035 0.03041 1.18074 -1.99355 -3.09879 -1.00696 1.11636 -0.03129 3.12512 1.01770 3.10787 -1.10094 -3.05408 -0.96391 1.11047 -1.02116 -3.11478 1.09481 3.05665 0.96303 -1.11057 2.74129 -1.40478 0.65963 -1.36179 0.77533 2.83973 0.97488 3.08375 -1.12452 -2.87794 -0.76907 1.30585 -0.97248 1.13643 -3.05912 2.88773 -1.28655 0.80109 1.01061 -2.15104 -2.88550 0.23603 -0.99290 -3.08881 1.11791 -3.07972 1.10755 -0.96891 1.15071 -0.94521 -3.02167 0.99840 -1.14247 3.08714 3.09930 0.95843 -1.09514 -1.13849 3.00383 0.95025 3.12990 -1.05135 1.06005 0.94560 3.04754 -1.12425 -1.06098 1.04095 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-0.00012 -0.00009 0.00008 0.00008 0.00003 -0.00001 -0.00004 -0.00007 -0.00007 -0.00019 -0.00020 -0.00020 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00005 -0.00010 -0.00013 -0.00011 -0.00037 -0.00049 -0.00048 -0.00033 -0.00045 -0.00044 0.00001 -0.00002 -0.00001 -0.00008 -0.00011 -0.00009 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00006 0.00001 -0.00001 -0.00006 0.00003 0.00007 0.00005 0.00003 0.00007 0.00004 0.00004 0.00008 0.00005 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 -0.00088 -0.00083 -0.00091 -0.00080 -0.00074 -0.00082 -0.00082 -0.00077 -0.00085 -0.00016 -0.00017 -0.00015 -0.00023 -0.00024 -0.00023 -0.00014 -0.00015 -0.00014 -0.00004 -0.00005 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.77744 1.87549 2.79217 2.65479 2.68465 2.79906 2.66469 1.86873 2.80735 2.80595 2.80247 2.81662 2.79135 2.70254 2.90168 2.08895 2.11623 2.90762 2.08806 2.11650 2.08219 2.10639 2.11017 2.08797 2.90844 2.10950 2.09032 2.89183 2.09990 2.70719 2.69093 2.09556 2.08963 2.66253 2.66276 2.06718 2.67149 2.07267 2.66541 2.06678 2.72732 2.64532 2.73560 2.70588 2.71285 2.71044 2.70245 2.06598 2.08061 2.08887 2.09152 2.64176 2.06670 2.63450 2.07052 2.07007 2.63976 2.07220 2.70301 2.07027 2.07048 1.87267 2.06362 1.99147 1.93149 1.91517 1.96221 1.97281 1.94822 2.03644 2.05303 1.93072 1.89803 1.94460 1.90358 1.90202 1.88392 1.93632 1.90975 1.93683 1.89756 1.90104 1.88109 1.92841 1.89816 1.92001 1.91983 1.90090 1.89629 1.92404 1.94934 1.90427 1.89544 1.90084 1.88903 1.96717 1.96807 1.89738 1.88275 1.87907 1.86472 1.83942 1.93281 1.91316 1.95303 1.93727 1.88818 2.10685 2.13823 2.03795 1.83593 1.91045 1.93610 1.92848 1.93140 1.92002 2.13063 2.03328 2.11879 2.13314 2.08646 2.06327 2.09659 2.05640 2.12994 2.08748 2.11471 2.08075 2.14463 2.04748 2.09099 2.00812 2.16190 2.11316 2.06530 2.13344 2.08444 2.08835 2.06947 2.12536 2.08897 2.11484 2.07938 1.84194 1.93030 1.91873 1.93339 1.91848 1.91973 2.10386 2.07279 2.10652 2.09751 2.07978 2.10590 2.11304 2.07199 2.09815 2.11200 2.07036 2.10083 2.09961 2.09536 2.08821 2.09695 2.09758 2.08865 2.97028 0.85505 -1.22697 3.09523 1.02297 -1.09899 -3.11036 0.03038 1.18067 -1.99361 -3.09898 -1.00716 1.11616 -0.03126 3.12516 1.01769 3.10785 -1.10096 -3.05407 -0.96390 1.11047 -1.02119 -3.11484 1.09476 3.05655 0.96290 -1.11068 2.74092 -1.40527 0.65915 -1.36212 0.77487 2.83930 0.97489 3.08372 -1.12453 -2.87802 -0.76918 1.30576 -0.97252 1.13638 -3.05917 2.88777 -1.28651 0.80112 1.01067 -2.15102 -2.88552 0.23597 -0.99286 -3.08874 1.11796 -3.07969 1.10762 -0.96887 1.15075 -0.94512 -3.02162 0.99845 -1.14242 3.08717 3.09935 0.95848 -1.09512 -1.13843 3.00389 0.95029 3.12901 -1.05218 1.05914 0.94480 3.04679 -1.12508 -1.06180 1.04019 -3.13168 -1.05791 1.00222 3.13319 -3.10458 -1.04445 1.08653 1.03909 3.09922 -1.05299 0.00136 -3.10595 -3.12124 0.05462 3.13462 0.02044 -0.02633 -3.14051 3.13501 0.01699 -0.03903 3.12613 -0.01772 -3.13517 3.09681 -0.02064 -3.13349 -0.00708 -0.01649 3.10993 -3.12102 0.03492 -0.00310 -3.13035 3.13198 -0.00859 -0.00878 3.13383 -3.13660 0.00672 0.00409 -3.13577 0.00709 -3.13469 -3.13550 0.00591 3.13435 -0.01439 -0.00621 3.12824 -0.00081 3.14011 3.14097 -0.00130 -0.00121 3.14003 3.14020 -0.00175 0.00250 -3.14069 -3.14079 -0.00079 0.00170 -3.14151 -3.13261 0.00737 -0.00410 3.13911 3.13818 -0.00180 -0.00332 3.14014 3.13864 -0.00109 0.00312 -3.14033 -3.13687 0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004022 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121472e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 12 45 14 20 15 24 19 55 7 8 11 9 10 13 9 31 32 10 33 34 35 36 37 38 12 39 40 14 41 15 16 42 43 17 18 44 19 46 19 47 21 23 22 25 26 28 27 48 49 50 51 29 52 27 53 54 30 56 30 57 58 1.4698 0.9925 1.4776 1.4049 1.4206 1.4812 1.4101 0.9889 1.4856 1.4848 1.483 1.4905 1.4771 1.4301 1.5355 1.1054 1.1199 1.5386 1.105 1.12 1.1018 1.1147 1.1167 1.1049 1.5391 1.1163 1.1061 1.5303 1.1112 1.4326 1.424 1.1089 1.1058 1.409 1.4091 1.0939 1.4137 1.0968 1.4105 1.0937 1.4432 1.3998 1.4476 1.4319 1.4356 1.4343 1.4301 1.0933 1.101 1.1054 1.1068 1.398 1.0936 1.3941 1.0957 1.0954 1.3969 1.0966 1.4304 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 14 15 19 7 7 8 9 9 10 5 5 5 9 9 31 5 5 5 10 10 33 6 6 6 7 7 35 6 6 6 8 8 37 5 5 5 12 12 39 1 1 1 11 11 14 6 6 15 2 2 2 12 12 42 3 3 13 13 13 18 15 15 19 16 16 19 4 4 17 2 2 21 20 20 22 21 21 26 20 20 27 3 3 3 49 49 50 21 21 29 22 22 27 23 23 26 22 22 30 25 25 30 28 28 29 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 20 24 55 8 11 11 10 13 13 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 12 39 40 39 40 40 11 14 41 14 41 41 15 16 16 12 42 43 42 43 43 13 17 17 18 44 44 19 46 46 19 47 47 17 18 18 21 23 23 22 25 25 26 28 28 27 48 48 49 50 51 50 51 51 29 52 52 27 53 53 26 54 54 30 56 56 30 57 57 29 58 58 107.2953 118.2307 114.105 110.666 109.7306 112.4233 113.0345 111.6243 116.6808 117.6317 110.6224 108.7485 111.4169 109.0672 108.978 107.941 110.9438 109.4214 110.9726 108.72 108.9219 107.7788 110.4901 108.7578 110.0081 109.9987 108.9132 108.648 110.2408 111.6887 109.1072 108.6001 108.9092 108.2332 112.7139 112.7623 108.7102 107.8772 107.6568 106.8403 105.3882 110.741 109.6145 111.8996 111.0008 108.1872 120.7137 122.5107 116.7662 105.1921 109.4609 110.9288 110.4934 110.6633 110.0072 122.0766 116.4989 121.3974 122.2199 119.5456 118.2164 120.1259 117.8236 122.0362 119.6031 121.164 119.2187 122.8769 117.3125 119.8052 115.0591 123.8643 121.0766 118.3325 122.238 119.4294 119.6539 118.5729 121.7732 119.688 121.1728 119.1391 105.5355 110.5993 109.9342 110.7746 109.9209 109.9923 120.5422 118.7626 120.6939 120.1786 119.1634 120.658 121.0684 118.717 120.2146 121.0084 118.6234 120.3681 120.2994 120.0556 119.645 120.1465 120.1833 119.6701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 45 45 45 20 20 20 14 14 24 24 15 15 15 55 55 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 39 39 39 40 40 40 1 1 1 11 11 11 41 41 41 6 6 16 16 6 6 15 15 3 3 13 13 13 13 44 44 15 15 46 46 16 16 47 47 2 2 23 23 2 2 21 21 20 20 25 25 20 20 22 22 21 21 28 28 21 21 26 26 20 20 48 48 21 21 52 52 22 22 53 53 22 22 56 56 25 25 57 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 12 12 12 14 14 14 20 20 15 15 24 24 24 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 27 27 27 27 30 30 30 30 30 30 30 11 14 41 12 42 43 21 23 13 17 49 50 51 17 18 9 31 32 9 31 32 10 33 34 10 33 34 12 39 40 12 39 40 7 35 36 7 35 36 8 37 38 8 37 38 15 16 15 16 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 3 17 3 17 18 44 18 44 19 46 19 46 19 47 19 47 4 18 4 18 4 17 4 17 22 25 22 25 27 48 27 48 26 28 26 28 29 52 29 52 27 53 27 53 30 56 30 56 26 54 26 54 30 57 30 57 23 54 23 54 29 58 29 58 28 58 28 170.188 48.9976 -70.2947 177.3391 58.6072 -62.9692 -178.21 1.7425 67.6516 -114.2218 -177.5473 -57.6945 63.963 -1.7928 179.0563 58.3098 178.0676 -63.0795 -174.9858 -55.2279 63.625 -58.5081 -178.4635 62.7279 175.1331 55.1777 -63.6309 157.0643 -80.4879 37.7938 -78.0248 44.423 162.7048 55.8564 176.6858 -64.4301 -164.8938 -44.0645 74.8196 -55.7187 65.1124 -175.2749 165.455 -73.7139 45.8988 57.9038 -123.2453 -165.3272 13.5237 -56.8888 -176.9759 64.0516 -176.4549 63.4579 -55.5145 65.9308 -54.1564 -173.1289 57.204 -65.4586 176.8801 177.5767 54.9141 -62.7472 -65.2308 172.1066 54.4453 179.33 -60.2378 60.7361 54.1789 174.611 -64.415 -60.7898 59.6423 -179.3837 -60.6046 57.4326 179.5275 -177.8656 -59.8284 62.2665 59.5438 177.581 -60.3241 0.0804 -177.9555 -178.8344 3.1298 179.5981 1.1693 -1.5083 -179.9371 179.6232 0.974 -2.2364 179.1143 -1.0159 -179.6325 177.4329 -1.1837 -179.5363 -0.4058 -0.9455 178.185 -178.8208 2.0011 -0.1771 -179.3553 179.4503 -0.4908 -0.5037 179.5553 -179.7154 0.384 0.2344 -179.6662 0.4066 -179.6035 -179.6507 0.3393 179.5845 -0.8249 -0.3559 179.2347 -0.0465 179.9157 179.9639 -0.0739 -0.0693 179.9097 179.9204 -0.1006 0.1436 -179.9485 -179.9538 -0.0459 0.0972 -179.9954 -179.4854 0.4219 -0.2354 179.8581 179.8031 -0.1035 -0.1903 179.9164 179.8311 -0.0623 0.1789 -179.9272 -179.7288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:24,30,29,27,28,26,25,23,18,16,7,8,9,10,17,11,14,22,19,12,21,13,20,15,5,6,4,1,3,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:58OOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s3s13;s13;s15;s16;s4s17s18;s2;s20;s21;s20;s3;s21;s22;s23s26;s22;s25;s28s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s1;s17;s18;s23;s24;s24;s24;s25;s26;s27;s4;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201356 0.0468041 0.0436826 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= 337 337 337 337 337 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 20081 LenP2D= 60017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.27D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 320 320 320 320 320 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1339.47673148588 -1339.64006306249 -0.163331576617 -1339.87929000708 -0.239226944585 -1339.89156288104 -0.012272873959 -1339.91927506772 -0.027712186682 -1339.92287859053 -0.003603522813 -1339.92299765144 -0.000119060913 -1339.92302959536 -0.000031943919 -1339.92306348365 -0.000033888291 -1339.92307211982 -0.000008636163 -1339.92306849608 0.000003623738 -1339.92307322631 -0.000004730234 -1339.92307333452 -0.000000108211 -1339.92307333543 -0.000000000907 -1339.92307333562 -0.000000000188 -1339.92307333565 -0.000000000027 -1339.92307334 16 1.335367911600e+03 -8.709328877699e+03 3.241890081652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. 3.80846585e-01 9.09119560e-02 -4.09315968e-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 52 53 54 55 56 57 58 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003861027 -0.033227694 -0.000043342 -0.013978275 -0.010857830 -0.039183137 0.008106214 -0.032603580 0.023425375 0.014136002 0.032052289 0.002008821 -0.006792396 0.002738079 0.003378037 0.006590442 -0.017023384 -0.013504298 0.002805479 0.006384585 0.011108256 0.003611737 0.014869049 0.004821227 -0.007943697 -0.003849778 -0.001587808 0.005710678 -0.005524943 0.005676823 -0.011637768 -0.002986665 0.006041097 -0.002904291 0.005515002 0.001445338 -0.010993774 0.009491338 0.001847981 0.027396113 -0.002547231 0.012011661 -0.001666417 0.019303608 -0.001152331 0.001497929 0.004297851 -0.000521882 0.001213105 -0.005569000 0.000827954 -0.005098575 0.012847028 -0.001131605 -0.013389042 -0.011855780 0.000037218 -0.004284742 -0.004228256 0.033167039 0.003128606 -0.008150531 -0.013295651 -0.005114090 0.007462392 0.008209373 0.005048600 -0.011949194 -0.001931626 -0.000589370 -0.007447012 -0.014048238 0.004008137 0.001098476 -0.025102156 -0.003357273 0.000357465 0.023726394 -0.008869715 0.020616465 0.006726551 -0.003995025 0.016442434 -0.016418385 0.009679769 -0.020793406 -0.008957259 -0.010093979 0.021116882 0.011871640 -0.003690713 -0.003901675 0.004215739 0.007701331 -0.005749773 -0.009943920 -0.007767446 -0.001096167 -0.000191910 0.006848995 -0.005682340 -0.010636519 0.008085547 0.002490052 -0.005127813 -0.007268842 0.001972803 0.009706785 -0.010383761 0.005611171 0.005345860 0.004493301 0.003733790 -0.002658478 0.002115415 -0.005666448 -0.012050764 -0.000848832 -0.001872016 0.005688687 0.005360365 0.014487729 -0.003753926 0.004678993 -0.006819416 0.006077268 0.004702302 0.004156708 0.002730859 -0.005475787 -0.000943545 0.000241798 -0.016433060 0.002394551 -0.003193776 0.006100918 -0.005092915 -0.000227996 0.001757408 0.005679648 0.000370642 0.002253823 -0.006127730 0.000607353 0.001246004 -0.005138230 0.003009428 -0.006808477 0.002004853 -0.006093847 0.006158958 0.003915528 -0.006881489 0.001405711 -0.005842756 0.002099206 -0.002181358 0.005619192 0.000011199 -0.001118391 0.000155732 0.006113095 0.015582413 -0.002214562 -0.000174263 -0.002022098 0.003178605 0.004839573 0.001137397 -0.000700706 -0.006267129 -0.001715529 0.005469259 -0.003308727 0.039183137 0.010077386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.96250982891 -1339.96252554656 -0.000015717656 -1339.96252554187 0.000000004691 -1339.96252559932 -0.000000057449 -1339.96252560747 -0.000000008152 -1339.96252560868 -0.000000001202 -1339.96252560877 -0.000000000095 -1339.96252560874 0.000000000029 -1339.96252561 8 1.333359926564e+03 -8.515964142146e+03 3.146376379402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801129 -18.787958 -18.777370 -18.759119 -14.011182 -14.001452 -9.969022 -9.962608 -9.958588 -9.957143 -9.955937 -9.938295 -9.937869 -9.931137 -9.928802 -9.927319 -9.926318 -9.922523 -9.918382 -9.918063 -9.909812 -9.907486 -9.907348 -9.906667 -9.906315 -9.905597 -9.905494 -9.905235 -9.901616 -9.900181 -0.977125 -0.964420 -0.950458 -0.928008 -0.872652 -0.838196 -0.793956 -0.767440 -0.746125 -0.719092 -0.701401 -0.697457 -0.681243 -0.677952 -0.673916 -0.653357 -0.636526 -0.622271 -0.602091 -0.594146 -0.564912 -0.561005 -0.557891 -0.537914 -0.531160 -0.526816 -0.504924 -0.492325 -0.484528 -0.478238 -0.466570 -0.460324 -0.450662 -0.443905 -0.433409 -0.429104 -0.428410 -0.422011 -0.417321 -0.410952 -0.404706 -0.398098 -0.396286 -0.393501 -0.386249 -0.383327 -0.380421 -0.378861 -0.373382 -0.361904 -0.359413 -0.354895 -0.351966 -0.350732 -0.342926 -0.335621 -0.332480 -0.324194 -0.316529 -0.314545 -0.313779 -0.309102 -0.305651 -0.303398 -0.298975 -0.294379 -0.286491 -0.281726 -0.280538 -0.279802 -0.234179 -0.232823 -0.223506 -0.222424 -0.219232 -0.206974 -0.184526 -0.177958 -0.161477 -0.066883 -0.042941 -0.035992 -0.018816 -0.002924 0.023821 0.034202 0.044587 0.048662 0.067344 0.070357 0.077544 0.083137 0.091758 0.092192 0.096207 0.101457 0.108074 0.109793 0.112610 0.118957 0.119439 0.122996 0.127417 0.129715 0.132921 0.135421 0.137051 0.142488 0.145177 0.152129 0.154338 0.157186 0.160297 0.164254 0.167675 0.168236 0.171490 0.174900 0.178602 0.181475 0.187165 0.187760 0.189185 0.195565 0.198346 0.200851 0.205923 0.210675 0.214589 0.222618 0.229564 0.233679 0.235136 0.237316 0.243137 0.248191 0.251955 0.255432 0.259869 0.264857 0.266793 0.278514 0.285406 0.286212 0.289366 0.294585 0.301045 0.301581 0.305146 0.311917 0.316155 0.321446 0.325655 0.329096 0.331786 0.338490 0.344214 0.345971 0.348402 0.351783 0.353181 0.356028 0.359326 0.362583 0.368900 0.371518 0.374803 0.376233 0.381037 0.383560 0.385131 0.393290 0.398225 0.398886 0.399642 0.407641 0.410846 0.412092 0.419170 0.422273 0.424230 0.427408 0.431868 0.436131 0.437476 0.444086 0.449021 0.460734 0.461558 0.466548 0.478653 0.489424 0.492213 0.498902 0.502086 0.505243 0.510988 0.517555 0.523148 0.531670 0.551640 0.565798 0.569254 0.573522 0.585892 0.601060 0.602248 0.614274 0.619820 0.628647 0.630774 0.633835 0.644781 0.652140 0.659640 0.673601 0.687560 0.698686 0.710142 0.720745 0.720895 0.735558 0.737213 0.767615 0.773544 0.786203 0.799068 0.803341 0.817439 0.829720 0.840877 0.844790 0.853318 0.872371 0.875473 0.884667 0.890755 0.899446 0.907159 0.917603 0.927863 0.941754 0.946064 0.956732 0.958247 0.963845 0.965238 0.970877 0.982060 0.990175 0.995045 1.002493 1.011492 1.014825 1.029459 1.040695 1.044224 1.051784 1.064130 1.073740 1.089836 1.094972 1.103278 1.112153 1.118537 1.136321 1.137196 1.148687 1.150305 1.167111 1.174297 1.183971 1.192016 1.195997 1.205105 1.223933 1.234375 1.239940 1.259149 1.281967 1.300784 1.307173 1.308813 1.330322 1.349447 1.409086 1.436639 1.444657 1.478940 1.527284 1.561356 1.596011 1.709705 1.713852 1.768264 1.801117 22.260344 22.297164 22.473379 22.479267 22.525428 22.532166 22.539868 22.561322 22.572719 22.574891 22.592609 22.593571 22.609492 22.632013 22.651275 22.657845 22.661805 22.676866 22.690850 22.702568 22.723261 22.762313 22.782673 22.792342 31.534499 31.587376 41.514431 41.519792 41.559790 41.565445 29.116199 29.117089 29.117576 29.118474 22.047528 22.049305 15.955501 15.957144 15.958716 15.956046 15.957436 15.955572 15.958464 15.957354 15.957054 15.957030 15.957451 15.956989 15.953855 15.952821 15.955661 15.955718 15.954464 15.955584 15.954704 15.953316 15.954634 15.954686 15.954476 15.954424 2.498518 2.579060 2.496316 2.535311 1.710570 1.838911 1.517753 1.608765 1.535660 1.647708 1.463292 1.633207 1.657379 1.709881 1.677504 1.705518 1.701678 1.636724 1.673935 1.441978 1.541838 1.555178 1.535927 1.628519 1.569427 1.521568 1.400355 1.510090 1.339457 1.439245 1.366166 1.389325 1.297345 1.408721 1.319889 1.472637 1.366900 1.196390 1.141887 1.410686 1.369773 1.382708 1.292984 1.284861 1.321913 1.324699 1.235143 1.398820 1.323085 1.470077 1.366824 1.091100 1.363823 1.204167 1.375519 1.363214 1.471823 1.382052 1.278646 1.725141 1.728488 1.772961 1.291136 1.526123 1.488793 1.773744 1.872080 1.902806 1.223966 1.818060 1.455359 1.833712 1.182715 2.182887 1.704706 1.829748 1.455626 1.677323 1.746871 1.449720 1.429562 1.478524 1.747344 1.523459 1.931330 1.458761 1.965634 1.621678 1.385084 1.860175 1.332117 1.326773 1.296776 1.388448 1.455242 1.524264 1.246038 1.411974 1.492315 1.306906 1.420318 1.542503 1.310798 1.248949 1.183130 1.252950 1.725366 1.217775 1.530065 1.381922 1.499446 1.311102 1.563998 1.743374 1.486702 1.400928 1.617599 1.451445 1.689046 1.719573 1.605895 1.457923 1.332114 1.416709 1.632931 1.647883 1.619798 1.628163 1.155542 1.686849 1.385198 1.308708 1.544520 1.377782 1.740600 1.196584 1.369367 1.446823 1.354040 1.673320 1.722620 1.361925 1.580057 1.501118 1.650648 1.509563 1.603238 1.483251 1.500513 1.919260 1.726300 1.876464 1.576279 1.652512 1.881841 1.664301 1.704138 1.741599 1.727091 1.771697 1.683047 1.576503 1.785474 1.595451 1.997435 1.701969 1.878477 1.958888 1.743621 1.824491 1.737736 1.758516 2.133083 1.867996 2.205238 2.101475 1.934308 1.931569 1.707083 1.697820 2.306803 1.947848 1.897804 1.991915 2.388920 2.073655 1.799975 1.825382 2.008271 1.830556 2.023640 2.110067 2.226162 2.034157 1.810705 2.190521 1.926685 2.069839 2.014487 2.253586 1.893733 2.042825 2.091337 2.195518 2.252270 2.715621 2.354115 2.271169 2.197677 2.473277 2.984523 2.700991 2.400283 2.218532 2.288826 2.227338 2.489175 2.531550 2.483403 2.626580 2.673215 2.430107 2.446796 2.327653 2.005067 2.294259 2.318632 2.459530 2.578612 2.752080 2.818892 2.764326 2.833064 2.819123 2.811645 2.816665 2.854777 2.893325 2.855096 2.792677 2.780207 2.840890 2.816267 2.901911 2.854273 2.825106 2.891125 2.910713 2.874126 2.954527 2.946541 2.886110 2.946088 2.899161 2.776397 2.926118 2.855269 2.870794 2.812036 2.786691 2.677222 2.791756 2.715488 2.794472 2.679534 2.667801 2.680543 2.696138 2.839393 2.768312 2.705252 2.681207 2.747530 2.720945 2.829229 3.042199 2.710011 2.750750 2.738963 3.064950 2.841367 2.777224 2.889418 2.774622 2.932683 3.005880 2.889919 2.935496 2.958547 3.114570 4.013249 4.242068 4.799650 5.162067 5.272064 5.411231 57.410586 57.406931 57.406683 57.408904 57.400950 57.396199 57.406959 57.406087 57.403298 57.404284 57.408098 57.402186 57.406229 57.380527 57.382977 57.402319 57.396834 57.391567 57.401209 57.398130 57.400260 57.389674 57.383399 57.377342 80.072839 80.070250 105.848726 105.845510 105.841582 105.841291 1.333359926564D+03 PT14336S 2017-07-16T11:46:10.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13226 0.85953 0.93952 0.90953 1.03052 1.11209 1.32747 0.23788 0.38788 0.51144 1.13212 0.85962 0.92517 0.89136 1.07830 1.13298 1.28710 0.25860 0.29628 0.44293 1.13213 0.85962 0.92687 0.89479 1.36815 1.04886 1.07798 0.46988 0.22623 0.28661 1.13223 0.85950 0.94630 0.88085 0.98890 1.17856 1.31993 0.18726 0.39596 0.52610 1.15938 0.83085 0.83175 0.75620 0.96860 0.97877 1.07889 0.12668 0.12603 0.21237 1.15906 0.83116 0.80218 0.73964 0.95804 1.05018 1.09918 0.08091 0.19953 0.26782 1.17428 0.81412 0.73363 0.61259 0.82050 0.90221 0.93443 0.07165 0.12651 0.18747 1.17426 0.81409 0.73003 0.63075 0.93881 0.87073 0.85296 0.15804 0.08448 0.13562 1.17426 0.81414 0.73021 0.64273 0.96089 0.84500 0.85306 0.15992 0.09687 0.12963 1.17427 0.81416 0.73122 0.63702 0.82362 0.90721 0.92548 0.08791 0.14554 0.17681 1.17427 0.81411 0.73398 0.61557 0.85746 0.85563 0.94873 0.07333 0.10211 0.22672 1.17437 0.81397 0.74458 0.55383 0.85948 0.79386 0.92130 0.07520 0.04878 0.16080 1.17428 0.81397 0.75813 0.31238 0.87627 0.90434 0.83445 -0.07106 -0.09999 0.21108 1.17435 0.81410 0.74869 0.59901 0.74150 0.96534 0.91375 0.04881 0.19991 0.10714 1.17433 0.81386 0.76801 0.28251 0.94912 0.77978 0.84807 -0.02693 -0.03860 0.19218 1.17432 0.81404 0.74985 0.52831 0.94353 0.91822 0.77884 0.10337 0.01007 0.26627 1.17424 0.81404 0.74019 0.55019 0.92801 0.91407 0.83363 0.22631 0.11089 0.29374 1.17428 0.81409 0.74477 0.54827 0.90479 0.94784 0.80204 0.05909 0.17263 0.25088 1.17436 0.81402 0.77613 0.26325 0.86427 0.88258 0.82812 -0.08746 -0.05619 0.18825 1.17434 0.81380 0.77179 0.27587 0.83027 0.80579 0.93835 0.16892 -0.05689 0.01883 1.17423 0.81371 0.75681 0.40255 0.82322 0.90657 0.93679 0.16411 -0.09553 -0.05582 1.17428 0.81376 0.76046 0.38529 0.80075 0.91013 0.93900 0.12432 -0.21001 -0.13261 1.17429 0.81404 0.74996 0.52796 0.80753 0.92428 0.92433 0.20998 0.16829 0.08968 1.17431 0.81431 0.74804 0.66969 0.97557 0.93723 0.74607 0.19463 0.18877 0.08517 1.17434 0.81399 0.75234 0.53550 0.78484 0.92541 0.92168 0.23832 0.17175 0.07179 1.17432 0.81400 0.75035 0.55338 0.79789 0.92000 0.91965 0.24358 0.20785 0.08853 1.17437 0.81410 0.75384 0.51602 0.78143 0.90170 0.94608 0.20152 -0.00637 0.14977 1.17434 0.81398 0.75276 0.54218 0.78816 0.91303 0.93012 0.23874 0.15885 0.12087 1.17437 0.81411 0.75473 0.51198 0.78323 0.90199 0.94439 0.20465 -0.00641 0.16278 1.17437 0.81412 0.75552 0.51316 0.78149 0.91639 0.93031 0.21071 0.11291 0.03592 0.51904 0.26543 0.51831 0.28723 0.52196 0.26566 0.51826 0.28296 0.51390 0.23309 0.51898 0.26840 0.51938 0.27887 0.51695 0.25884 0.51778 0.26499 0.51653 0.24723 0.52632 0.25431 0.51890 0.26361 0.51475 0.24649 0.52059 0.23406 0.49165 0.14717 0.51548 0.24881 0.51575 0.23556 0.51778 0.23978 0.51797 0.25269 0.51702 0.25458 0.51946 0.26581 0.51742 0.22725 0.51956 0.23797 0.52038 0.24656 0.49457 0.15407 0.51953 0.23735 0.52061 0.24519 0.52059 0.24507 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 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448105 -0.304461 -0.291119 -0.415581 -0.069530 -0.187718 -0.377389 -0.389770 -0.406709 -0.423226 -0.401905 -0.146159 0.286137 -0.312607 0.257672 -0.286816 -0.585296 -0.418685 0.352686 0.258930 0.173345 0.434634 -0.390334 -0.533794 -0.389964 -0.469553 -0.232447 -0.433026 -0.245824 -0.244901 0.215530 0.194461 0.212383 0.198780 0.253010 0.212623 0.201757 0.224210 0.217226 0.236242 0.219373 0.217488 0.238756 0.245348 0.361174 0.235709 0.248688 0.242437 0.229334 0.228397 0.214737 0.255329 0.242470 0.233054 0.351358 0.243113 0.234198 0.234332 0.00000 -14.00145 -9.96902 -9.96261 -9.95859 -9.95714 -9.95594 -9.93830 -9.93787 -9.93114 -9.92880 -9.92732 -9.92632 -9.92252 -9.91838 -9.91806 -9.90981 -9.90749 -9.90735 -9.90667 -9.90631 -9.90560 -9.90549 -9.90523 -9.90162 -9.90018 -0.97713 -0.96442 -0.95046 -0.92801 -0.87265 -0.83820 -0.79396 -0.76744 -0.74612 -0.71909 -0.70140 -0.69746 -0.68124 -0.67795 -0.67392 -0.65336 -0.63653 -0.62227 -0.60209 -0.59415 -0.56491 -0.56100 -0.55789 -0.53791 -0.53116 -0.52682 -0.50492 -0.49233 -0.48453 -0.47824 -0.46657 -0.46032 -0.45066 -0.44390 -0.43341 -0.42910 -0.42841 -0.42201 -0.41732 -0.41095 -0.40471 -0.39810 -0.39629 -0.39350 -0.38625 -0.38333 -0.38042 -0.37886 -0.37338 -0.36190 -0.35941 -0.35489 -0.35197 -0.35073 -0.34293 -0.33562 -0.33248 -0.32419 -0.31653 -0.31455 -0.31378 -0.30910 -0.30565 -0.30340 -0.29898 -0.29438 -0.28649 -0.28173 -0.28054 -0.27980 -0.23418 -0.23282 -0.22351 -0.22242 -0.21923 -0.20697 -0.18453 -0.17796 -0.16148 -0.06688 -0.04294 -0.03599 -0.01882 -0.00292 0.02382 0.03420 0.04459 0.04866 0.06734 0.07036 0.07754 0.08314 0.09176 0.09219 0.09621 0.10146 0.10807 0.10979 0.11261 0.11896 0.11944 0.12300 0.12742 0.12972 0.13292 0.13542 0.13705 0.14249 0.14518 0.15213 0.15434 0.15719 0.16030 0.16425 0.16767 0.16824 0.17149 0.17490 0.17860 0.18147 0.18717 0.18776 0.18918 0.19557 0.19835 0.20085 0.20592 0.21068 0.21459 0.22262 0.22956 0.23368 0.23514 0.23732 0.24314 0.24819 0.25196 0.25543 0.25987 0.26486 0.26679 0.27851 0.28541 0.28621 0.28937 0.29458 0.30105 0.30158 0.30515 0.31192 0.31615 0.32145 0.32566 0.32910 0.33179 0.33849 0.34421 0.34597 0.34840 0.35178 0.35318 0.35603 0.35933 0.36258 0.36890 0.37152 0.37480 0.37623 0.38104 0.38356 0.38513 0.39329 0.39822 0.39889 0.39964 0.40764 0.41085 0.41209 0.41917 0.42227 0.42423 0.42741 0.43187 0.43613 0.43748 0.44409 0.44902 0.46073 0.46156 0.46655 0.47865 0.48942 0.49221 0.49890 0.50209 0.50524 0.51099 0.51756 0.52315 0.53167 0.55164 0.56580 0.56925 0.57352 0.58589 0.60106 0.60225 0.61427 0.61982 0.62865 0.63077 0.63384 0.64478 0.65214 0.65964 0.67360 0.68756 0.69869 0.71014 0.72075 0.72090 0.73556 0.73721 0.76761 0.77354 0.78620 0.79907 0.80334 0.81744 0.82972 0.84088 0.84479 0.85332 0.87237 0.87547 0.88467 0.89076 0.89945 0.90716 0.91760 0.92786 0.94175 0.94606 0.95673 0.95825 0.96385 0.96524 0.97088 0.98206 0.99017 0.99505 1.00249 1.01149 1.01483 1.02946 1.04069 1.04422 1.05178 1.06413 1.07374 1.08984 1.09497 1.10328 1.11215 1.11854 1.13632 1.13720 1.14869 1.15030 1.16711 1.17430 1.18397 1.19202 1.19600 1.20510 1.22393 1.23437 1.23994 1.25915 1.28197 1.30078 1.30717 1.30881 1.33032 1.34945 1.40909 1.43664 1.44466 1.47894 1.52728 1.56136 1.59601 1.70970 1.71385 1.76826 1.80112 22.26034 22.29716 22.47338 22.47927 22.52543 22.53217 22.53987 22.56132 22.57272 22.57489 22.59261 22.59357 22.60949 22.63201 22.65127 22.65785 22.66180 22.67687 22.69085 22.70257 22.72326 22.76231 22.78267 22.79234 31.53450 31.58738 41.51443 41.51979 41.55979 41.56545 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 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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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13235 0.85947 0.94421 0.92357 0.99685 1.10911 1.33084 0.23154 0.40506 0.52211 1.13229 0.85941 0.93786 0.91011 1.05539 1.20783 1.17513 0.24805 0.39021 0.39541 1.13234 0.85942 0.93986 0.92056 1.36274 0.96465 1.09726 0.48864 0.19053 0.35637 1.13231 0.85944 0.94828 0.89990 1.02265 1.16671 1.26364 0.25791 0.41235 0.47601 1.15940 0.83088 0.82919 0.76165 0.95632 1.05628 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0.90056 0.79931 0.90448 0.16054 0.18476 0.01856 0.51563 0.26959 0.51023 0.30070 0.51681 0.27619 0.50937 0.29977 0.51006 0.22672 0.51149 0.27668 0.51053 0.29174 0.51420 0.26057 0.51045 0.26957 0.51317 0.26826 0.51676 0.27110 0.51139 0.27283 0.50947 0.24918 0.51814 0.23449 0.48142 0.15996 0.50912 0.24747 0.51159 0.24047 0.51640 0.23195 0.51436 0.25833 0.50845 0.24474 0.51296 0.26768 0.51443 0.23005 0.51557 0.24673 0.51616 0.25914 0.48567 0.16162 0.51589 0.24615 0.51614 0.25597 0.51609 0.25671 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 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455114 -0.311694 -0.312359 -0.439217 -0.101792 -0.184862 -0.377242 -0.375554 -0.411586 -0.413463 -0.373176 -0.125852 0.327070 -0.299827 0.220557 -0.313893 -0.532873 -0.402356 0.314506 0.265409 0.135689 0.433543 -0.385625 -0.528343 -0.374248 -0.455401 -0.238471 -0.421541 -0.237257 -0.238725 0.214781 0.189070 0.206996 0.190860 0.263223 0.211830 0.197734 0.225228 0.219977 0.218572 0.212146 0.215772 0.241346 0.247363 0.358626 0.243412 0.247942 0.251646 0.227313 0.246810 0.219361 0.255522 0.237698 0.224707 0.352708 0.237956 0.227896 0.227200 0.00000 2.50274243e-01 -2.81079746e-01 -3.61719667e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6361 -0.7144 -0.0919 0.9610 -166.4310 -185.7796 -170.7978 -20.5128 -0.6349 -0.2460 7.9051 -11.4435 3.5383 -20.5128 -0.6349 -0.2460 28.5025 16.0967 6.8923 -11.0558 -7.5659 15.5903 -43.2169 22.2973 13.9944 1.2993 -23745.8153 -3170.0079 -1514.5139 -580.6172 405.0658 302.1606 -387.4903 -445.1969 -269.5872 -5250.9618 -4498.0648 -800.1962 147.5546 -316.3911 149.0464 0 -1339.9625256 6.467E-9 6.242E-6 5.8772792,-8.5079315,2.6306523,-15.2507766,-0.4720014,-0.1828896 C01 [X(C24H28N2O4)] 0.2502742 -0.2810797 -0.036172 @ 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0.000000984 -0.000001430 0.000001493 -0.000010685 0.000003969 0.000005383 -0.000006581 0.000000575 0.000006916 -0.000000206 -0.000003181 -0.000004018 -0.000003040 0.000001487 -0.000003959 -0.000003878 0.000000110 -0.000000772 -0.000000607 0.000002776 0.000000927 -0.000002441 0.000000770 -0.000006915 -0.000003115 -0.000002446 -0.000003673 0.000001174 -0.000001926 0.000001321 0.000004301 0.000004796 0.000003757 0.000005093 -0.000004409 0.000003321 -0.000008050 0.000003330 -0.000000075 -0.000003772 0.000005908 0.000007621 -0.000002087 -0.000000300 -0.000003012 -0.000000834 0.000004590 0.000000573 -0.000000253 0.000000089 -0.000001336 0.000006749 -0.000008696 0.000006605 -0.000003121 -0.000000343 -0.000006364 0.000008040 0.000003930 -0.000001318 0.000012609 0.000000662 -0.000003803 -0.000005666 -0.000000862 -0.000003692 -0.000000590 -0.000003084 0.000000161 0.000000819 0.000000281 -0.000001241 -0.000000032 0.000005770 0.000004654 -0.000002323 -0.000004272 -0.000000107 -0.000003862 -0.000000082 -0.000005232 -0.000000698 0.000002792 -0.000007954 0.000013010 0.000000987 0.000003182 0.000000263 0.000003162 0.000007439 -0.000005376 0.000001807 0.000007475 -0.000003771 380.2677999999997 AuxInfo=1/0/N:24,30,29,27,28,26,25,23,18,16,7,8,9,10,17,11,14,22,19,12,21,13,20,15,5,6,4,1,3,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:58OOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s3s13;s13;s15;s16;s4s17s18;s2;s20;s21;s20;s3;s21;s22;s23s26;s22;s25;s28s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s1;s17;s18;s23;s24;s24;s24;s25;s26;s27;s4;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000131491 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2677999999997 0 1 AuxInfo=1/0/N:24,30,29,27,28,26,25,23,18,16,7,8,9,10,17,11,14,22,19,12,21,13,20,15,5,6,4,1,3,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:58OOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s3s13;s13;s15;s16;s4s17s18;s2;s20;s21;s20;s3;s21;s22;s23s26;s22;s25;s28s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s1;s17;s18;s23;s24;s24;s24;s25;s26;s27;s4;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11104.inp" -scrdir="/scratch/" chk=000131491-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 000131491 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000413 0.000068 0.069729 0.022758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.581798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2696.2652876955 356 832 356 109 109 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 58 58 58 1.00e+00 60 F C24H28N2O4 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 0 0 0 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:24,30,29,27,28,26,25,23,18,16,7,8,9,10,17,11,14,22,19,12,21,13,20,15,5,6,4,1,3,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,24.3/rA:58OOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s3s13;s13;s15;s16;s4s17s18;s2;s20;s21;s20;s3;s21;s22;s23s26;s22;s25;s28s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s1;s17;s18;s23;s24;s24;s24;s25;s26;s27;s4;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201356 0.0468041 0.0436826 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= 27966 NPrTT= 142492 LenC2= 20081 LenP2D= 60017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.27D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 319 319 319 319 320 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1339.54995042189 -1339.66299616357 -0.113045741683 -1339.90098814560 -0.237991982023 -1339.91629129886 -0.015303153265 -1339.95790978159 -0.041618482732 -1339.96192978216 -0.004020000564 -1339.96210066908 -0.000170886928 -1339.96215468901 -0.000054019926 -1339.96249559122 -0.000340902213 -1339.96250507328 -0.000009482054 -1339.96250048121 0.000004592062 -1339.96250668244 -0.000006201226 -1339.96250681759 -0.000000135146 -1339.96250681889 -0.000000001303 -1339.96250681932 -0.000000000435 -1339.96250681936 -0.000000000036 -1339.96250682 16 1.333360024169e+03 -8.515964149203e+03 3.146376330519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652244 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= 580000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 6.79D+02 1.12D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.89D+02 2.03D+00. 174 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 6.97D-01 6.31D-02. 174 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 2.82D-04 9.09D-04. 107 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 5.09D-08 1.84D-05. 10 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 5.99D-12 3.04D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 3.70D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 816 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.927 5.541 266.801 -42.045 -12.299 232.631 632.375 -0.247 501.664 -110.275 -42.251 469.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12204.100S 2017-07-16T12:37:19.000+02:00 -18.80113 -18.78795 -18.77737 -18.75912 -14.01118 -14.00148 -9.96902 -9.96260 -9.95859 -9.95713 -9.95594 -9.93829 -9.93787 -9.93113 -9.92880 -9.92733 -9.92632 -9.92252 -9.91838 -9.91806 -9.90981 -9.90749 -9.90735 -9.90667 -9.90632 -9.90559 -9.90550 -9.90523 -9.90162 -9.90018 -0.97712 -0.96442 -0.95046 -0.92801 -0.87265 -0.83820 -0.79395 -0.76744 -0.74612 -0.71909 -0.70140 -0.69746 -0.68124 -0.67795 -0.67392 -0.65336 -0.63653 -0.62227 -0.60209 -0.59415 -0.56491 -0.56100 -0.55789 -0.53792 -0.53116 -0.52681 -0.50493 -0.49233 -0.48452 -0.47824 -0.46657 -0.46033 -0.45066 -0.44390 -0.43341 -0.42910 -0.42841 -0.42201 -0.41732 -0.41095 -0.40471 -0.39810 -0.39629 -0.39350 -0.38625 -0.38333 -0.38042 -0.37886 -0.37338 -0.36191 -0.35941 -0.35490 -0.35196 -0.35073 -0.34293 -0.33562 -0.33248 -0.32419 -0.31653 -0.31454 -0.31378 -0.30910 -0.30565 -0.30340 -0.29898 -0.29438 -0.28649 -0.28172 -0.28054 -0.27980 -0.23418 -0.23282 -0.22351 -0.22243 -0.21923 -0.20697 -0.18453 -0.17798 -0.16147 -0.06688 -0.04294 -0.03599 -0.01881 -0.00292 0.02382 0.03421 0.04459 0.04866 0.06735 0.07036 0.07754 0.08314 0.09175 0.09219 0.09620 0.10145 0.10807 0.10979 0.11261 0.11895 0.11944 0.12298 0.12742 0.12971 0.13291 0.13541 0.13706 0.14249 0.14517 0.15213 0.15434 0.15719 0.16030 0.16426 0.16767 0.16823 0.17149 0.17491 0.17860 0.18148 0.18716 0.18776 0.18918 0.19556 0.19835 0.20085 0.20591 0.21068 0.21458 0.22262 0.22957 0.23368 0.23514 0.23732 0.24315 0.24819 0.25193 0.25543 0.25984 0.26485 0.26678 0.27851 0.28543 0.28625 0.28936 0.29462 0.30104 0.30156 0.30514 0.31192 0.31614 0.32144 0.32565 0.32908 0.33178 0.33847 0.34422 0.34599 0.34839 0.35177 0.35317 0.35604 0.35932 0.36258 0.36891 0.37153 0.37479 0.37625 0.38105 0.38357 0.38512 0.39329 0.39824 0.39891 0.39965 0.40765 0.41084 0.41210 0.41917 0.42229 0.42424 0.42741 0.43186 0.43614 0.43749 0.44410 0.44903 0.46073 0.46156 0.46656 0.47867 0.48943 0.49220 0.49891 0.50209 0.50523 0.51100 0.51756 0.52315 0.53167 0.55164 0.56580 0.56926 0.57349 0.58592 0.60107 0.60227 0.61427 0.61983 0.62866 0.63077 0.63383 0.64478 0.65210 0.65966 0.67359 0.68755 0.69869 0.71014 0.72075 0.72089 0.73557 0.73723 0.76763 0.77361 0.78623 0.79906 0.80335 0.81748 0.82974 0.84087 0.84481 0.85333 0.87238 0.87549 0.88467 0.89075 0.89944 0.90716 0.91761 0.92786 0.94176 0.94605 0.95673 0.95823 0.96384 0.96523 0.97089 0.98206 0.99018 0.99506 1.00252 1.01149 1.01483 1.02946 1.04071 1.04423 1.05181 1.06416 1.07375 1.08983 1.09497 1.10328 1.11215 1.11852 1.13628 1.13718 1.14869 1.15031 1.16705 1.17431 1.18396 1.19203 1.19599 1.20511 1.22389 1.23439 1.23994 1.25915 1.28195 1.30077 1.30718 1.30880 1.33032 1.34944 1.40909 1.43665 1.44465 1.47895 1.52728 1.56134 1.59601 1.70970 1.71385 1.76828 1.80112 22.26034 22.29717 22.47338 22.47926 22.52543 22.53216 22.53987 22.56132 22.57272 22.57489 22.59261 22.59357 22.60949 22.63201 22.65127 22.65784 22.66181 22.67687 22.69085 22.70257 22.72326 22.76231 22.78268 22.79234 31.53447 31.58738 41.51442 41.51980 41.55979 41.56545 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 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455099 -0.311705 -0.312370 -0.439240 -0.101713 -0.184583 -0.377474 -0.375546 -0.411795 -0.413630 -0.372884 -0.126023 0.327079 -0.299795 0.220735 -0.314032 -0.532967 -0.402368 0.314543 0.265430 0.135736 0.433509 -0.385633 -0.528391 -0.374237 -0.455397 -0.238458 -0.421513 -0.237250 -0.238729 0.214814 0.189067 0.206989 0.190884 0.263282 0.211879 0.197782 0.225229 0.219968 0.218521 0.212157 0.215740 0.241350 0.247373 0.358642 0.243413 0.247965 0.251626 0.227321 0.246813 0.219361 0.255511 0.237692 0.224697 0.352695 0.237934 0.227890 0.227204 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 O O O O 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 -0.096457 -0.311705 -0.312370 -0.086545 -0.101713 -0.184583 0.026407 0.022326 0.063366 0.009381 0.065606 0.086133 0.327079 0.157295 0.220735 -0.066659 -0.289555 -0.154404 0.314543 0.265430 0.135736 0.433509 -0.134007 0.165105 -0.118726 -0.217706 -0.013760 -0.183579 -0.009360 -0.011525 0.00000 -2.60246762e-01 2.69312048e-01 5.30894472e-02 3.93927276e+02 5.54130781e+00 2.66801256e+02 -4.20445304e+01 -1.22989136e+01 2.32631007e+02 -4.2386 -0.0005 0.0004 0.0011 1.3833 5.5676 11.0686 13.5065 16.7737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8102 13.4238 16.6497 35.8586 50.0976 62.5413 72.8631 76.9210 96.7833 101.6205 124.6647 136.0685 148.6366 154.8574 171.4071 184.5573 187.9847 208.3665 223.4030 259.8725 262.7421 266.7884 280.7587 306.5518 319.1939 322.3859 332.0120 356.8158 370.8055 389.3747 404.1455 419.9565 426.1089 432.2639 462.1366 467.9791 472.8832 477.2328 484.6085 491.6810 514.1059 524.7574 547.6903 572.5565 578.1695 611.0121 616.2829 624.7715 640.6003 698.0976 709.3514 720.9571 728.1176 741.8074 780.1512 781.4448 782.9032 806.2051 807.9678 845.7083 846.5902 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