Gaussian 09 GINC-KIMIK2063 CBGUSER 000149375 EM64L-G09RevD.01 30-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 394.3406999999997 0 1 AuxInfo=1/0/N:18,10,9,27,28,29,30,7,23,24,25,26,21,22,19,20,8,15,14,12,13,16,17,11,5,6,4,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(28,29)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1,29.1/rA:55SO1O1NNN2CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s9;s5;s11;s11;s4;s5;s6s12;s6s13;s10;s14;s14;s15s19;s15s20;s12;s13;s16;s17;s23;s24;s25s27;s26s28;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13843.inp" -scrdir="/scratch/" chk=000149375.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 000149375 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 32 16 16 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 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 31.9720718 15.9949146 15.9949146 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 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 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 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 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 2 3 4 8 14 39 11 15 40 16 17 8 9 31 32 33 34 10 35 36 18 37 38 12 13 16 23 17 24 19 20 21 22 25 26 41 42 43 21 44 22 45 46 47 27 48 28 49 29 50 30 51 29 52 30 53 54 55 1.451 1.4495 1.7223 1.7788 1.4276 1.0289 1.4214 1.401 1.0158 1.347 1.347 1.5217 1.5304 1.0971 1.0971 1.0945 1.0938 1.5291 1.097 1.0973 1.5211 1.0961 1.096 1.3985 1.3985 1.4052 1.4059 1.4052 1.4057 1.3948 1.3948 1.3996 1.3995 1.3923 1.3924 1.0946 1.0948 1.0945 1.3949 1.0868 1.3949 1.087 1.0873 1.087 1.3917 1.0868 1.3916 1.0869 1.3972 1.0886 1.3971 1.0885 1.389 1.0857 1.389 1.0857 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|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 2 2 2 3 3 4 1 1 14 11 11 15 16 8 8 8 9 9 31 1 1 1 7 7 33 7 7 7 10 10 35 9 9 9 18 18 37 5 5 12 11 11 16 11 11 17 4 4 19 5 5 21 6 6 12 6 6 13 10 10 10 41 41 42 14 14 21 14 14 22 15 15 19 15 15 20 12 12 27 13 13 28 16 16 29 17 17 30 23 23 29 24 24 30 25 25 27 26 26 28 1 1 1 1 1 1 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 3 4 8 4 8 8 14 39 39 15 40 40 17 9 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 12 13 13 16 23 23 17 24 24 19 20 20 21 22 22 12 25 25 13 26 26 41 42 43 42 43 43 21 44 44 22 45 45 19 46 46 20 47 47 27 48 48 28 49 49 29 50 50 30 51 51 29 52 52 30 53 53 27 54 54 28 55 55 120.5503 108.4226 106.8671 110.9419 107.8733 100.1737 118.1992 115.0799 113.9001 132.3012 112.7011 114.9977 120.099 113.3102 109.7342 109.3366 108.9222 109.0702 106.2202 111.2444 107.6083 107.9161 110.7008 109.9308 109.3598 113.33 109.1931 108.8397 109.4228 109.0937 106.7494 111.3709 109.8211 109.7642 109.101 109.4284 107.2615 119.7206 119.7066 120.5727 117.7818 121.7771 120.4411 117.7716 121.7808 120.4476 119.9816 120.0234 119.995 120.3366 120.3391 119.3243 121.8828 120.0676 118.0496 121.8921 120.0616 118.0464 110.9844 111.0252 110.2407 108.3211 108.0932 108.0704 120.0049 120.8816 119.1085 119.9995 120.6227 119.3778 120.3329 120.5032 119.1637 120.3434 121.276 118.3806 120.3782 122.0251 117.5959 120.3804 122.0295 117.5894 121.6602 119.7736 118.5661 121.6547 119.7772 118.568 119.511 120.2385 120.2505 119.5064 120.2466 120.2469 119.9598 119.934 120.1062 119.9645 119.9349 120.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 2 3 3 3 4 4 4 1 1 39 39 15 15 40 40 11 11 40 40 17 17 16 16 9 9 9 31 31 31 32 32 32 8 8 8 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 5 5 13 13 5 5 12 12 11 11 23 23 11 11 16 16 11 11 24 24 11 11 17 17 4 4 20 20 4 4 19 19 5 5 22 22 5 5 21 21 6 6 12 12 6 6 13 13 14 14 44 44 14 14 45 45 12 12 48 48 13 13 49 49 16 16 50 50 17 17 51 51 23 23 52 52 24 24 53 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 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 4 4 4 8 8 8 8 8 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 23 23 23 23 17 17 17 17 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 14 39 14 39 14 39 7 33 34 7 33 34 7 33 34 19 20 19 20 12 13 12 13 21 22 21 22 12 25 13 26 1 33 34 1 33 34 1 33 34 10 35 36 10 35 36 10 35 36 18 37 38 18 37 38 18 37 38 41 42 43 41 42 43 41 42 43 16 23 16 23 17 24 17 24 6 25 6 25 27 48 27 48 6 26 6 26 28 49 28 49 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 29 50 29 50 30 51 30 51 15 46 15 46 15 47 15 47 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 25 54 25 54 26 55 26 55 -169.0248 51.6436 -34.5079 -173.8395 79.2296 -60.102 67.0542 -54.3646 -172.2775 -63.93 174.6511 56.7383 -179.9966 58.5846 -59.3283 70.6413 -109.377 -149.569 30.4127 -89.9529 90.0362 89.9548 -90.0562 179.9494 -0.0457 0.0434 -179.9517 -0.0072 179.9821 0.0232 180.0 -178.7731 -59.1776 61.7516 -56.7876 62.8079 -176.2629 59.3406 178.9361 -60.1347 -176.817 60.9345 -55.2456 60.7453 -61.5032 -177.6832 -54.782 -177.0305 66.7895 177.1227 56.1542 -61.535 -60.7567 178.2748 60.5856 55.6937 -65.2748 177.036 60.1072 -60.4308 179.8393 -178.5038 60.9582 -58.7717 -61.4307 178.0313 58.3015 179.9993 -0.0046 0.0103 -179.9936 -179.9845 -0.0019 0.0044 179.987 -0.0093 -179.9989 179.9945 0.0049 -179.9993 -0.3084 -0.0033 179.6876 -0.0216 -179.9988 179.9955 0.0183 -179.9962 0.3045 -0.014 -179.7134 179.9717 0.7889 -0.01 -179.1928 -179.9736 0.1045 0.0081 -179.9138 179.9991 -0.1632 -0.0057 179.832 179.9989 -0.0359 0.0037 179.9689 -179.997 0.0076 -0.0073 179.9973 -179.9878 0.0033 -0.0102 179.9809 0.0088 -179.831 179.2061 -0.6337 -0.005 -179.9711 179.9179 -0.0483 0.0038 179.9239 -179.7005 0.2196 0.0011 -179.9291 179.7135 -0.2167 0.0079 -179.9774 -179.9966 0.0181 -0.0025 179.9882 -179.9937 -0.003 -0.006 179.9792 -179.9262 0.0591 0.0071 -179.9835 179.9373 -0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 330 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 55 55 55 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= 27495 NPrTT= 139305 LenC2= 20797 LenP2D= 61726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.58D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00242 0.00333 0.00364 0.00473 0.00486 0.00531 0.01288 0.01548 0.01786 0.01884 0.01946 0.01986 0.02018 0.02058 0.02067 0.02080 0.02089 0.02109 0.02120 0.02121 0.02131 0.02138 0.02151 0.02155 0.02155 0.02161 0.02164 0.02171 0.02183 0.02186 0.02194 0.02205 0.02205 0.02217 0.02221 0.02257 0.02292 0.02329 0.03452 0.03588 0.03658 0.03783 0.04088 0.04543 0.04844 0.04874 0.04900 0.05558 0.05586 0.07425 0.08006 0.08104 0.08122 0.08284 0.08451 0.10482 0.11735 0.11921 0.12024 0.12261 0.12668 0.13320 0.14348 0.15695 0.15738 0.15899 0.15974 0.15986 0.15997 0.15997 0.15999 0.16000 0.16004 0.16006 0.16029 0.16041 0.16055 0.16117 0.16441 0.18253 0.20665 0.21793 0.21922 0.21949 0.21996 0.22001 0.22052 0.22298 0.22409 0.22599 0.22744 0.23275 0.23986 0.24440 0.24625 0.24708 0.24977 0.25027 0.25198 0.25945 0.26166 0.29478 0.29666 0.30187 0.30752 0.33386 0.33987 0.34007 0.34030 0.34091 0.34123 0.34203 0.34279 0.34286 0.34294 0.34369 0.34515 0.34981 0.35001 0.35132 0.35164 0.35178 0.35184 0.35258 0.35275 0.35298 0.35316 0.35509 0.35589 0.38379 0.40046 0.41446 0.41879 0.42151 0.42235 0.42282 0.42717 0.43625 0.44597 0.44864 0.45079 0.45223 0.45588 0.45635 0.45852 0.46003 0.46104 0.46450 0.46867 0.46908 0.46973 0.47066 0.48626 0.53427 0.53587 0.55153 0.57279 0.92850 RFO step: Lambda=-1.28788929D-08. 1 2 0.00091353 0.00000032 0.00000010 0.00000001 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 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 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 3.07558 3.07560 3.85133 3.71641 2.67394 1.96488 2.68006 2.66646 1.93243 2.59117 2.58929 2.88677 2.93160 2.09182 2.09027 2.08353 2.08496 2.92370 2.09630 2.09683 2.91691 2.09468 2.09473 2.70729 2.70856 2.76272 2.71938 2.75784 2.71952 2.69854 2.69816 2.69708 2.69275 2.72135 2.71997 2.09053 2.09074 2.08848 2.64783 2.06646 2.65346 2.07486 2.07306 2.06644 2.63115 2.06587 2.63327 2.07115 2.62786 2.06769 2.62917 2.06770 2.71589 2.06993 2.71467 2.07007 2.07004 2.06992 2.11763 1.85343 1.88285 1.84216 1.86286 1.89670 1.98406 1.77185 1.98482 2.24200 2.01588 2.01066 2.05528 1.93727 1.91688 1.91027 1.91019 1.91679 1.87128 1.91576 1.78692 1.81340 1.99643 1.98126 1.94996 1.95312 1.91699 1.91579 1.90644 1.90762 1.86158 1.96541 1.90552 1.90503 1.91494 1.91321 1.85650 2.13346 2.06814 2.07965 2.05411 2.16100 2.06695 2.06317 2.15155 2.06832 2.06115 2.15421 2.06764 2.06873 2.13794 2.07599 2.15960 2.04735 2.07572 2.15259 2.05448 2.07600 1.93856 1.93947 1.94199 1.87952 1.88076 1.88081 2.10127 2.06890 2.11297 2.11575 2.08586 2.08145 2.11051 2.08598 2.08643 2.09439 2.09536 2.09317 2.10917 2.08592 2.08804 2.10993 2.09155 2.08111 2.11021 2.03976 2.13307 2.11014 2.04092 2.13211 2.10606 2.09064 2.08645 2.10319 2.09373 2.08616 2.09613 2.09955 2.08734 2.09761 2.09914 2.08631 2.95458 0.81610 -1.05962 3.08509 0.93307 -1.20540 1.49989 -0.62725 -2.65892 -0.80178 -2.92892 1.32260 -2.78088 1.37516 -0.65650 1.26551 -1.89707 -3.00142 0.11919 -0.95013 2.25879 2.38502 -0.68925 2.98801 -0.18865 -0.34666 2.75987 -0.01535 -3.12215 -0.03846 3.11976 3.11933 -1.16721 1.09875 -1.04918 0.94747 -3.06975 1.00077 2.99742 -1.01981 3.14094 1.02043 -1.02106 1.02233 -1.09819 -3.13967 -1.02752 3.13516 1.09367 -3.13764 1.01401 -1.00866 -1.01106 3.14059 1.11792 1.01966 -1.11187 -3.13455 1.04626 -1.04574 3.14151 -3.11072 1.08047 -1.01547 -1.07808 3.11311 1.01717 -3.11766 -0.02808 -0.04382 3.04577 3.07205 -0.08777 -0.00435 3.11903 0.05670 -3.12023 -3.03577 0.07049 -3.14136 -0.01052 -0.05213 3.07871 0.04867 -3.10975 -3.07559 0.04918 3.11475 -0.06420 -0.04511 3.05912 3.10213 -0.02946 -0.01954 3.13206 -3.07691 0.04729 0.04362 -3.11536 3.12635 -0.03989 0.01856 3.13551 -3.10118 0.01586 0.00520 3.12225 3.06930 -0.05418 -0.03923 3.12048 3.10732 -0.02990 -0.01839 3.12757 -0.01111 -3.12806 3.12022 0.00327 -0.03662 3.12949 3.12233 0.00525 0.00110 3.13346 -3.12972 0.00264 0.00945 3.13489 -3.09500 0.03044 -0.01220 -3.13410 3.11030 -0.01161 -0.01784 3.14126 3.11915 -0.00494 0.03221 -3.12893 -3.10017 0.02187 0.02287 -3.13610 -3.10264 0.02158 -0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00010 -0.00005 -0.00008 0.00008 0.00008 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 3.07559 3.07576 3.85184 3.71623 2.67395 1.96490 2.68009 2.66640 1.93243 2.59117 2.58927 2.88680 2.93158 2.09182 2.09028 2.08353 2.08496 2.92370 2.09629 2.09683 2.91689 2.09468 2.09473 2.70728 2.70852 2.76273 2.71937 2.75785 2.71953 2.69853 2.69816 2.69709 2.69276 2.72135 2.71997 2.09053 2.09074 2.08848 2.64783 2.06646 2.65346 2.07486 2.07306 2.06644 2.63115 2.06587 2.63325 2.07115 2.62785 2.06769 2.62916 2.06770 2.71589 2.06993 2.71468 2.07006 2.07004 2.06992 2.11761 1.85353 1.88282 1.84213 1.86273 1.89681 1.98393 1.77184 1.98469 2.24204 2.01588 2.01070 2.05530 1.93731 1.91682 1.91022 1.91023 1.91679 1.87129 1.91573 1.78704 1.81340 1.99640 1.98123 1.94995 1.95310 1.91702 1.91580 1.90646 1.90759 1.86157 1.96543 1.90548 1.90504 1.91494 1.91323 1.85650 2.13347 2.06812 2.07968 2.05409 2.16103 2.06694 2.06316 2.15156 2.06832 2.06117 2.15419 2.06764 2.06875 2.13792 2.07599 2.15959 2.04735 2.07573 2.15257 2.05450 2.07600 1.93858 1.93946 1.94198 1.87952 1.88077 1.88081 2.10126 2.06894 2.11294 2.11575 2.08587 2.08143 2.11052 2.08598 2.08643 2.09439 2.09537 2.09317 2.10917 2.08594 2.08803 2.10993 2.09152 2.08114 2.11021 2.03974 2.13308 2.11014 2.04091 2.13212 2.10607 2.09063 2.08645 2.10320 2.09374 2.08614 2.09612 2.09956 2.08734 2.09761 2.09916 2.08629 2.95509 0.81684 -1.05908 3.08586 0.93351 -1.20474 1.49874 -0.62842 -2.66012 -0.80281 -2.92996 1.32152 -2.78187 1.37416 -0.65754 1.26554 -1.89708 -3.00158 0.11899 -0.94990 2.25894 2.38479 -0.68955 2.98785 -0.18882 -0.34636 2.76015 -0.01536 -3.12217 -0.03847 3.11974 3.11896 -1.16747 1.09842 -1.04950 0.94726 -3.07004 1.00040 2.99715 -1.02014 3.14158 1.02104 -1.02046 1.02298 -1.09756 -3.13906 -1.02691 3.13573 1.09423 -3.13733 1.01435 -1.00831 -1.01070 3.14097 1.11832 1.02000 -1.11151 -3.13416 1.04654 -1.04547 -3.14138 -3.11049 1.08069 -1.01522 -1.07784 3.11334 1.01743 -3.11774 -0.02815 -0.04382 3.04576 3.07211 -0.08770 -0.00436 3.11902 0.05670 -3.12020 -3.03576 0.07052 -3.14135 -0.01050 -0.05212 3.07873 0.04869 -3.10972 -3.07557 0.04920 3.11472 -0.06422 -0.04514 3.05910 3.10205 -0.02956 -0.01959 3.13199 -3.07683 0.04737 0.04368 -3.11531 3.12637 -0.03985 0.01859 3.13555 -3.10120 0.01586 0.00517 3.12223 3.06926 -0.05419 -0.03928 3.12045 3.10732 -0.02990 -0.01840 3.12757 -0.01111 -3.12806 3.12025 0.00330 -0.03663 3.12946 3.12231 0.00522 0.00107 3.13344 -3.12976 0.00261 0.00946 3.13489 -3.09500 0.03044 -0.01216 -3.13407 3.11031 -0.01161 -0.01785 3.14125 3.11914 -0.00495 0.03221 -3.12892 -3.10017 0.02188 0.02288 -3.13608 -3.10262 0.02160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000005 0.004128 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.938263e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 2 3 4 8 14 39 11 15 40 16 17 8 9 31 32 33 34 10 35 36 18 37 38 12 13 16 23 17 24 19 20 21 22 25 26 41 42 43 21 44 22 45 46 47 27 48 28 49 29 50 30 51 29 52 30 53 54 55 1.6275 1.6275 2.038 1.9666 1.415 1.0398 1.4182 1.411 1.0226 1.3712 1.3702 1.5276 1.5513 1.1069 1.1061 1.1026 1.1033 1.5472 1.1093 1.1096 1.5436 1.1085 1.1085 1.4326 1.4333 1.462 1.439 1.4594 1.4391 1.428 1.4278 1.4272 1.4249 1.4401 1.4393 1.1063 1.1064 1.1052 1.4012 1.0935 1.4042 1.098 1.097 1.0935 1.3923 1.0932 1.3935 1.096 1.3906 1.0942 1.3913 1.0942 1.4372 1.0954 1.4365 1.0954 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 14 11 11 15 16 8 8 8 9 9 31 1 1 1 7 7 33 7 7 7 10 10 35 9 9 9 18 18 37 5 5 12 11 11 16 11 11 17 4 4 19 5 5 21 6 6 12 6 6 13 10 10 10 41 41 42 14 14 21 14 14 22 15 15 19 15 15 20 12 12 27 13 13 28 16 16 29 17 17 30 23 23 29 24 24 30 25 25 27 26 26 28 1 1 1 1 1 1 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 3 4 8 4 8 8 14 39 39 15 40 40 17 9 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 12 13 13 16 23 23 17 24 24 19 20 20 21 22 22 12 25 25 13 26 26 41 42 43 42 43 43 21 44 44 22 45 45 19 46 46 20 47 47 27 48 48 28 49 49 29 50 50 30 51 51 29 52 52 30 53 53 27 54 54 28 55 55 121.3311 106.194 107.8793 105.5477 106.7337 108.6728 113.6782 101.5194 113.7218 128.4574 115.5014 115.2025 117.759 110.9974 109.8291 109.4501 109.4456 109.8241 107.2165 109.7652 102.3831 103.9001 114.3869 113.5179 111.7245 111.9053 109.8354 109.7668 109.231 109.2988 106.6607 112.6099 109.1785 109.1499 109.718 109.6191 106.3698 122.2383 118.4959 119.1552 117.6918 123.8159 118.4275 118.2111 123.2747 118.5062 118.0952 123.4274 118.4668 118.5295 122.495 118.9457 123.7361 117.3047 118.9299 123.3341 117.7132 118.9461 111.0714 111.1237 111.2676 107.6883 107.7598 107.7627 120.394 118.5391 121.0644 121.2233 119.5109 119.2583 120.9232 119.518 119.5438 120.0 120.0552 119.9299 120.8466 119.5147 119.6358 120.8901 119.837 119.2387 120.9063 116.8694 122.2158 120.9022 116.9362 122.1611 120.6684 119.7846 119.5448 120.504 119.9616 119.528 120.0994 120.2951 119.596 120.1839 120.2721 119.5365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 2 3 3 3 4 4 4 1 1 39 39 15 15 40 40 11 11 40 40 17 17 16 16 9 9 9 31 31 31 32 32 32 8 8 8 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 5 5 13 13 5 5 12 12 11 11 23 23 11 11 16 16 11 11 24 24 11 11 17 17 4 4 20 20 4 4 19 19 5 5 22 22 5 5 21 21 6 6 12 12 6 6 13 13 14 14 44 44 14 14 45 45 12 12 48 48 13 13 49 49 16 16 50 50 17 17 51 51 23 23 52 52 24 24 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 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 4 4 4 8 8 8 8 8 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 23 23 23 23 17 17 17 17 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 14 39 14 39 14 39 7 33 34 7 33 34 7 33 34 19 20 19 20 12 13 12 13 21 22 21 22 12 25 13 26 1 33 34 1 33 34 1 33 34 10 35 36 10 35 36 10 35 36 18 37 38 18 37 38 18 37 38 41 42 43 41 42 43 41 42 43 16 23 16 23 17 24 17 24 6 25 6 25 27 48 27 48 6 26 6 26 28 49 28 49 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 29 50 29 50 30 51 30 51 15 46 15 46 15 47 15 47 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 25 54 25 54 26 55 26 169.285 46.7593 -60.7118 176.7626 53.4611 -69.0645 85.9374 -35.939 -152.3449 -45.9384 -167.8148 75.7792 -159.3325 78.7911 -37.6148 72.5086 -108.694 -171.9684 6.829 -54.4383 129.419 136.6518 -39.491 171.2004 -10.809 -19.8619 158.1287 -0.8797 -178.8859 -2.2036 178.7493 178.7243 -66.8761 62.9536 -60.1133 54.2863 -175.884 57.3397 171.7393 -58.4309 179.9628 58.4663 -58.5022 58.5751 -62.9214 -179.8899 -58.8723 179.6312 62.6627 -179.7736 58.0987 -57.7921 -57.9295 179.9428 64.052 58.4223 -63.7055 -179.5963 59.9462 -59.9165 -180.0045 -178.2312 61.9061 -58.182 -61.7695 178.3678 58.2797 -178.6289 -1.6086 -2.5107 174.5096 176.0153 -5.0286 -0.249 178.7071 3.2484 -178.7759 -173.9367 4.039 -179.9866 -0.6029 -2.9868 176.397 2.7884 -178.1756 -176.2184 2.8176 178.4621 -3.6784 -2.5848 175.2747 177.7387 -1.6878 -1.1196 179.4539 -176.2937 2.7096 2.4995 -178.4972 179.1266 -2.2853 1.0633 179.6515 -177.6846 0.9089 0.2979 178.8915 175.8577 -3.1044 -2.2479 178.7901 178.0363 -1.7131 -1.0539 179.1967 -0.6366 -179.2244 178.7753 0.1875 -2.0981 179.3066 178.8961 0.3008 0.0631 179.5342 -179.3199 0.1512 0.5416 179.616 -177.3305 1.7438 -0.6988 -179.5709 178.2069 -0.6653 -1.022 179.9808 178.7141 -0.2831 1.8455 -179.2745 -177.6268 1.2532 1.3104 -179.685 -177.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.3406999999997 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0.10843 -1.17831 1.78008 -0.37493 -1.02017 0.48519 0.41734 0.22538 0.77186 -0.55382 -1.72229 -0.59976 -0.69948 1.19630 0.75124 -0.59859 -0.46914 1.25906 1.36230 -1.18052 -0.44987 -0.82601 -0.06771 0.10404 0.06370 0.00101 -0.00041 0.00164 0.00266 -0.06335 0.02892 0.05994 -0.00005 0.07348 0.01033 0.00043 0.00846 0.06178 0.04852 -0.02371 0.00104 -0.05282 0.01110 0.00139 -0.00455 0.01679 0.02969 0.04649 -0.00185 -0.06718 -0.02880 0.00540 -0.03268 0.00012 0.03190 -0.03560 0.00108 -0.00048 0.00056 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 1 2.9298 2.6062 -1.7724 4.3032 -206.5801 -180.6153 -177.7974 -33.2214 16.2123 6.7414 -18.2491 7.7156 10.5335 -33.2214 16.2123 6.7414 329.6621 83.7536 9.0017 166.0602 103.3682 -95.9465 78.7059 -15.5070 13.0203 -7.1671 -20955.3790 -5153.2334 -1268.8812 -1327.5159 1.5441 -93.3086 136.6629 36.2767 31.2346 -4475.5310 -3563.6243 -1085.1972 202.7532 -54.0943 -20.6084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.3406999999997 AuxInfo=1/0/N:18,10,9,27,28,29,30,7,23,24,25,26,21,22,19,20,8,15,14,12,13,16,17,11,5,6,4,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(28,29)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1,29.1/rA:55SO1O1NNN2CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s9;s5;s11;s11;s4;s5;s6s12;s6s13;s10;s14;s14;s15s19;s15s20;s12;s13;s16;s17;s23;s24;s25s27;s26s28;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1917712 0.0638829 0.0522778 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= 334 334 334 334 334 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 27495 NPrTT= 139305 LenC2= 20742 LenP2D= 61111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.71D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 331 331 331 331 331 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1639.55879444796 -1639.83473185575 -0.275937407785 -1640.10524521179 -0.270513356045 -1638.64962737814 1.455617833650 -1640.22053671465 -1.570909336505 -1640.34822445776 -0.127687743112 -1640.35634345940 -0.008119001641 -1640.35753207680 -0.001188617398 -1640.35774900150 -0.000216924703 -1640.35777262119 -0.000023619686 -1640.35750960725 0.000263013932 -1640.35751945640 -0.000009849149 -1640.35749436410 0.000025092303 -1640.35752537313 -0.000031009026 -1640.35752667258 -0.000001299453 -1640.35752668361 -0.000000011026 -1640.35752668424 -0.000000000632 -1640.35752668430 -0.000000000062 -1640.35752668429 0.000000000013 -1640.35752668 19 1.636146710958e+03 -9.586449156069e+03 3.434955769562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 402653184 MDV= 402390899 LenX= 402390899 LenY= 402262294 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. 1.15265377e+00 1.02537194e+00 -6.97316385e-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 16 8 8 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 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 0.064850127 0.038563353 -0.095756263 -0.140220482 -0.101475155 -0.042504302 0.036021328 0.039562996 0.170497189 0.040000001 -0.024298979 -0.014358732 0.001191797 -0.008494855 0.023327027 0.024038177 0.017790516 -0.016480583 -0.007272869 0.000991358 0.004273562 -0.004781579 0.046295851 -0.023296714 0.003461360 -0.003717024 0.001315462 0.002516697 -0.002427331 -0.000907948 -0.021886680 -0.009390245 -0.003000450 -0.022037607 -0.012659856 0.014358673 -0.019623154 -0.017722072 0.012390564 -0.015517627 -0.009087637 -0.004862607 0.022063879 0.013286831 -0.005856364 0.003741147 0.017236150 -0.000798282 0.014381014 -0.004675585 -0.009203548 -0.003530179 0.004054529 0.000022073 0.003191731 -0.004586637 0.013555988 0.006363866 0.006529031 -0.004769211 -0.004698926 -0.005343878 0.010542430 -0.000622730 0.004221729 -0.017175715 0.003497845 -0.028933813 -0.003538232 -0.018952258 0.017598280 0.014411491 0.032867207 -0.018678316 -0.023783079 0.002669371 0.044440949 0.000402198 -0.022548714 -0.013821940 0.015117707 -0.020668580 -0.017754981 0.013567589 0.020580576 0.023461202 -0.013315921 0.026397510 0.011132005 -0.017998071 -0.005667526 -0.004425124 -0.000721533 0.001341016 0.001447400 0.006744715 0.000252622 -0.003942332 -0.005448208 0.007266840 0.000324025 0.000808306 -0.001004897 -0.000738551 -0.008347652 0.006829855 0.005111194 -0.000552894 0.000438810 -0.000139448 0.007956683 -0.006537022 -0.004349060 0.000785942 -0.007382968 -0.002436438 0.003718533 -0.000938352 -0.003010456 0.007296015 -0.000719857 -0.000172304 -0.007406689 0.005912815 0.004088116 -0.000063776 -0.004794920 0.005975535 0.000466757 -0.004304594 -0.002205084 0.000775018 -0.002818810 0.001272988 -0.006282000 0.002747363 -0.000896703 0.005842191 0.005508755 0.002762769 -0.001395848 -0.006442953 0.002374242 0.003729995 -0.001624237 -0.007664966 -0.000090716 0.001060630 0.005808769 -0.000335665 0.004659997 -0.001704813 -0.003218972 -0.000637760 -0.006525001 0.000090349 -0.004888029 0.002446422 0.003562826 0.005043344 -0.001738089 -0.003589157 0.001227627 0.006240434 -0.000500150 0.170497189 0.024801340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1640.45733560143 -1640.45734092750 -0.000005326064 -1640.45733975361 0.000001173891 -1640.45734098934 -0.000001235736 -1640.45734101246 -0.000000023122 -1640.45734101469 -0.000000002223 -1640.45734101612 -0.000000001428 -1640.45734101618 -0.000000000062 -1640.45734101625 -0.000000000077 -1640.45734102 9 1.633101348552e+03 -9.438723879528e+03 3.363229689616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 402653184 MDV= 402390899 LenX= 402390899 LenY= 402262294 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 V V V V V V -88.273588 -18.761635 -18.761551 -14.054508 -14.033481 -14.000069 -9.978203 -9.975677 -9.955855 -9.955259 -9.953428 -9.952813 -9.938028 -9.936723 -9.930211 -9.926850 -9.925370 -9.925239 -9.925079 -9.922919 -9.921248 -9.920953 -9.920511 -9.919598 -9.916395 -9.916362 -9.914057 -9.908785 -9.901237 -9.889077 -7.865718 -5.886050 -5.883287 -5.882704 -0.960158 -0.900156 -0.873167 -0.871590 -0.846266 -0.790662 -0.784294 -0.769106 -0.751529 -0.734256 -0.706889 -0.700954 -0.697836 -0.690598 -0.675422 -0.662371 -0.646875 -0.612127 -0.593353 -0.588502 -0.581046 -0.571672 -0.549011 -0.547264 -0.538463 -0.529932 -0.515239 -0.510510 -0.492050 -0.486410 -0.474403 -0.455564 -0.447452 -0.438772 -0.430023 -0.425429 -0.422020 -0.417947 -0.413630 -0.412131 -0.406543 -0.398702 -0.395307 -0.394717 -0.387669 -0.386671 -0.382886 -0.380131 -0.378853 -0.366308 -0.361120 -0.355479 -0.350609 -0.338574 -0.335965 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2.775241 2.906066 2.918094 2.936884 2.773460 2.782122 2.887401 2.965629 2.947191 3.049087 2.971109 2.847972 2.805698 2.736982 2.872802 2.821907 2.760220 2.993818 2.941057 2.577342 2.649720 2.819965 2.788865 2.681243 2.785374 2.743130 2.578741 2.765008 2.801811 2.634884 2.616209 2.776129 2.825670 2.763636 3.036381 2.901715 2.763232 2.876274 2.745269 2.926166 3.252320 3.702521 3.207144 4.275461 2.993200 3.084154 2.989398 4.023588 4.106455 4.215663 13.881632 13.889153 13.798891 29.694663 57.411594 57.409573 57.406915 57.414621 57.411262 57.410489 57.401546 57.401409 57.409508 57.401386 57.415336 57.397879 57.393314 57.406917 57.383363 57.369596 57.398355 57.401879 57.401434 57.402427 57.394061 57.381936 57.383003 57.384150 80.068313 80.069529 80.066847 105.856728 105.854711 495.310229 1.633101348552D+03 PT31482.300S 2017-07-30T19:34:21.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74092 1.22755 0.97510 1.00655 1.14958 0.40934 1.79878 1.80004 1.80019 0.20837 0.20831 0.20791 0.73301 0.75107 0.75003 0.36894 0.40444 0.29109 1.13254 0.85905 0.95698 1.02393 1.02766 1.16636 1.21310 0.31872 0.41535 0.45362 1.13254 0.85903 0.95834 1.02520 1.21487 1.21484 0.97718 0.44419 0.46147 0.27268 1.15925 0.83094 0.81414 0.85836 0.91543 1.17506 1.00194 0.13753 0.48547 0.30487 1.15895 0.83126 0.79797 0.76834 0.99289 1.17010 0.99948 0.16532 0.40667 0.23108 1.15964 0.83033 0.88008 0.75259 1.02952 1.00322 0.92488 0.21024 -0.04414 0.22955 1.17422 0.81420 0.72138 0.61637 0.88598 0.88010 0.92346 0.10375 0.06404 0.14771 1.17417 0.81403 0.72149 0.73025 0.94867 0.86568 0.91182 0.19893 0.11539 0.19239 1.17427 0.81422 0.72688 0.59836 0.90131 0.87213 0.89862 0.12775 0.06661 0.15596 1.17425 0.81427 0.72650 0.59161 0.89539 0.87477 0.90669 0.15352 0.07101 0.15941 1.17430 0.81370 0.75818 0.34843 0.84446 0.92873 0.82183 0.06684 -0.04618 0.14222 1.17424 0.81362 0.75943 0.39707 0.89086 0.94441 0.83395 -0.01697 -0.13223 0.09345 1.17424 0.81362 0.75944 0.39685 0.89277 0.93983 0.83670 -0.03060 -0.11920 0.09481 1.17428 0.81409 0.75422 0.32522 0.81405 0.86201 0.93394 -0.03662 0.04652 -0.13916 1.17438 0.81402 0.76935 0.28312 0.82359 0.82886 0.93405 -0.06933 0.08268 -0.16250 1.17425 0.81371 0.77116 0.30868 0.90504 0.89176 0.84732 0.07568 0.15593 0.13773 1.17425 0.81371 0.77113 0.30872 0.86347 0.95517 0.82546 0.21559 -0.05744 0.21121 1.17422 0.81434 0.72661 0.67112 0.92509 0.88913 0.90947 0.22915 0.15888 0.19868 1.17437 0.81400 0.75758 0.52180 0.90134 0.81046 0.91613 0.09604 0.21564 0.10954 1.17434 0.81400 0.75114 0.53497 0.91052 0.80610 0.92078 0.10362 0.20583 0.17856 1.17427 0.81409 0.74394 0.54104 0.90430 0.83889 0.91638 0.12768 0.21177 0.19307 1.17427 0.81406 0.74823 0.50958 0.91001 0.84436 0.90363 0.13465 0.23500 0.11465 1.17433 0.81396 0.75152 0.55178 0.89007 0.92530 0.82063 0.16101 0.08135 0.20915 1.17433 0.81396 0.75150 0.55214 0.88354 0.93516 0.81742 0.18070 0.05323 0.21744 1.17435 0.81396 0.75539 0.53780 0.88376 0.93553 0.81338 0.19208 0.00957 0.20563 1.17435 0.81396 0.75540 0.53777 0.88642 0.93101 0.81520 0.14170 0.08878 0.17701 1.17437 0.81406 0.75543 0.52831 0.86942 0.95274 0.80794 0.05152 0.16119 0.14891 1.17437 0.81406 0.75534 0.52841 0.88055 0.93561 0.81401 0.14519 0.02270 0.19464 1.17438 0.81408 0.75688 0.53233 0.88118 0.93117 0.81255 0.13741 0.00026 0.19419 1.17438 0.81408 0.75683 0.53221 0.86695 0.95277 0.80522 0.04448 0.14332 0.14429 0.51402 0.25023 0.51378 0.25285 0.50933 0.23839 0.50812 0.21804 0.51849 0.28655 0.51825 0.29329 0.51865 0.27609 0.51860 0.27426 0.48572 0.19670 0.49937 0.20422 0.51543 0.27225 0.51538 0.27286 0.51555 0.26190 0.51418 0.22021 0.51962 0.24933 0.51914 0.24418 0.51788 0.22943 0.51710 0.21528 0.51699 0.21437 0.51560 0.21682 0.51561 0.21676 0.51996 0.23963 0.51997 0.23968 0.51954 0.23929 0.51953 0.23949 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 S O O 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 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 1.168781 -0.567303 -0.560351 -0.682991 -0.522057 0.024101 -0.331210 -0.672812 -0.336115 -0.367422 0.147491 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-0.42543 -0.42202 -0.41795 -0.41363 -0.41213 -0.40654 -0.39870 -0.39531 -0.39472 -0.38767 -0.38667 -0.38289 -0.38013 -0.37885 -0.36631 -0.36112 -0.35548 -0.35061 -0.33857 -0.33597 -0.33020 -0.32681 -0.32351 -0.31959 -0.31333 -0.31184 -0.30577 -0.29834 -0.29750 -0.29046 -0.28578 -0.25438 -0.25010 -0.24432 -0.24114 -0.23826 -0.23695 -0.23457 -0.23255 -0.21278 -0.20290 -0.18311 -0.12030 -0.10995 -0.06239 -0.05815 -0.04613 -0.04418 -0.02840 -0.01558 -0.01067 0.00149 0.02359 0.03759 0.05350 0.07562 0.07738 0.07992 0.08084 0.08901 0.09298 0.09420 0.09908 0.11575 0.12259 0.12422 0.12522 0.12599 0.12811 0.12888 0.13062 0.13454 0.14070 0.14618 0.15042 0.15294 0.15441 0.15668 0.15855 0.16423 0.16555 0.17035 0.17222 0.17551 0.18772 0.19090 0.19587 0.20448 0.20760 0.21057 0.21718 0.22151 0.22362 0.22610 0.22920 0.23115 0.23317 0.23792 0.24550 0.24776 0.25839 0.26406 0.26598 0.26982 0.27470 0.27598 0.27915 0.28448 0.28519 0.29271 0.29452 0.29830 0.30251 0.30524 0.31348 0.31964 0.32207 0.32398 0.33140 0.33534 0.33619 0.34255 0.34557 0.34836 0.35032 0.35908 0.35928 0.35985 0.36481 0.36517 0.36847 0.37059 0.37292 0.37925 0.38200 0.38393 0.39578 0.39778 0.39945 0.40281 0.40699 0.41232 0.41599 0.41880 0.42083 0.42458 0.42722 0.43087 0.43890 0.44482 0.44772 0.45440 0.45473 0.47224 0.47421 0.48122 0.49176 0.49510 0.49967 0.50952 0.51458 0.52473 0.53112 0.54695 0.54936 0.55644 0.56803 0.57075 0.58446 0.59161 0.59729 0.60544 0.60804 0.61549 0.62179 0.62768 0.63269 0.63973 0.64543 0.64704 0.65601 0.66545 0.67576 0.68932 0.69854 0.71334 0.72346 0.72567 0.73684 0.74815 0.75615 0.76233 0.78542 0.78984 0.79486 0.81893 0.82543 0.82941 0.85635 0.85943 0.86702 0.89056 0.89929 0.91167 0.92219 0.92357 0.92617 0.93466 0.94186 0.95094 0.95824 0.96334 0.96868 0.97995 0.98572 0.98745 0.99465 1.00517 1.00596 1.01277 1.02190 1.03219 1.04207 1.06004 1.07476 1.08289 1.10361 1.11851 1.13032 1.13307 1.13723 1.14239 1.15412 1.16230 1.18021 1.18305 1.19204 1.19591 1.21477 1.23595 1.23947 1.24970 1.27340 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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0.49836 0.36827 -0.01570 -0.19404 -0.08406 0.03492 0.00311 -0.02910 -0.19306 -1.25630 -0.20070 -2.20474 -0.94202 -0.61687 -0.30909 1.46882 0.35559 -0.25127 -0.41844 -1.01433 1.36909 0.21491 -0.92702 1.14546 0.01172 1.34568 0.27485 0.09145 -0.00008 0.09616 -0.17238 2.38234 0.13058 0.76205 0.22546 -0.00353 0.03285 -0.00210 0.00042 0.00017 0.00263 -0.05945 0.03527 0.06166 -0.00109 0.06914 0.01460 0.04054 0.02403 -0.00181 -0.01420 -0.04229 0.00412 -0.00502 -0.03313 -0.00042 -0.00021 0.01503 0.05099 0.02346 0.03935 -0.06858 0.01123 0.00742 -0.02482 0.00047 0.00349 -0.03907 0.00051 0.00023 0.00049 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74112 1.22724 0.97920 1.00440 1.15442 0.60352 1.79691 1.79654 1.79588 0.21004 0.20978 0.20879 0.68607 0.68793 0.69011 0.49030 0.45605 0.30475 1.13288 0.85890 0.98008 1.01910 1.01504 1.10648 1.13306 0.39327 0.44079 0.46295 1.13286 0.85892 0.97858 1.02176 1.19288 1.22127 0.84568 0.49003 0.50543 0.29688 1.15987 0.83028 0.87198 0.91213 0.85805 1.00444 1.02662 0.19903 0.39642 0.22721 1.15904 0.83119 0.80841 0.77683 1.01142 1.12320 0.99840 0.20848 0.37009 0.21616 1.15977 0.83022 0.88571 0.78524 1.04405 0.95131 0.92214 0.27063 -0.03258 0.21673 1.17427 0.81425 0.72465 0.62061 0.88940 0.85609 0.92300 0.10786 0.04580 0.14410 1.17444 0.81400 0.72889 0.78186 0.94214 0.76865 0.89174 0.20502 0.11680 0.21048 1.17433 0.81424 0.72586 0.61826 0.89742 0.84998 0.89878 0.14381 0.05850 0.16125 1.17431 0.81429 0.72511 0.60926 0.88877 0.86113 0.90051 0.15335 0.06218 0.16449 1.17435 0.81382 0.75660 0.36142 0.82068 0.92561 0.82605 0.07320 -0.10072 0.12012 1.17431 0.81378 0.74999 0.44964 0.85765 0.91634 0.84525 -0.00900 -0.12395 0.09141 1.17431 0.81376 0.74854 0.48244 0.88405 0.90304 0.83361 -0.08689 -0.11677 0.12594 1.17436 0.81410 0.75894 0.36624 0.82423 0.83145 0.92584 0.05253 0.07280 -0.09503 1.17441 0.81407 0.76494 0.33510 0.81801 0.80907 0.93746 0.01761 0.08316 -0.20156 1.17439 0.81378 0.76550 0.41187 0.87148 0.87404 0.83106 0.12101 0.11843 0.12884 1.17438 0.81378 0.76615 0.40323 0.85209 0.91770 0.80959 0.18516 -0.02290 0.19469 1.17426 0.81437 0.72482 0.68615 0.91866 0.87500 0.90723 0.22891 0.15189 0.20983 1.17441 0.81401 0.75866 0.54481 0.87450 0.80691 0.92122 0.12631 0.18543 0.07625 1.17439 0.81403 0.75053 0.55387 0.87808 0.80128 0.92988 0.10960 0.20225 0.15822 1.17433 0.81409 0.74534 0.56214 0.88020 0.82737 0.92392 0.14668 0.20929 0.16625 1.17433 0.81406 0.75002 0.51977 0.89330 0.83362 0.90541 0.13045 0.22242 0.07752 1.17436 0.81397 0.75234 0.54751 0.88584 0.90415 0.82940 0.16906 0.05426 0.20582 1.17436 0.81402 0.74903 0.55238 0.89240 0.91380 0.81273 0.17905 0.07106 0.22770 1.17440 0.81399 0.75617 0.54955 0.87029 0.92378 0.81356 0.20011 0.00220 0.20378 1.17440 0.81399 0.75683 0.54642 0.89348 0.90037 0.81265 0.16632 0.07058 0.17123 1.17441 0.81410 0.75398 0.54943 0.85142 0.94157 0.81033 0.06259 0.16269 0.14281 1.17441 0.81411 0.75444 0.54444 0.87482 0.92050 0.80690 0.10018 0.06369 0.20531 1.17442 0.81412 0.75554 0.55258 0.85827 0.92616 0.81792 0.12381 0.02631 0.18786 1.17442 0.81413 0.75564 0.54867 0.86418 0.93571 0.80288 0.04084 0.14240 0.15455 0.50985 0.26386 0.50749 0.25340 0.50609 0.22395 0.50632 0.22357 0.51300 0.29211 0.51279 0.29430 0.51363 0.28342 0.51354 0.28329 0.49619 0.23497 0.49532 0.19534 0.51068 0.27780 0.51073 0.27913 0.51077 0.26754 0.50776 0.20508 0.51378 0.25714 0.51413 0.25081 0.51355 0.21451 0.51529 0.21595 0.51658 0.25771 0.51199 0.22070 0.51187 0.22016 0.51541 0.25046 0.51554 0.25353 0.51510 0.25001 0.51503 0.24987 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 S O O 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 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 0.956961 -0.542557 -0.544295 -0.486021 -0.503215 -0.033215 -0.300036 -0.634025 -0.342433 -0.353407 0.228876 0.234593 0.237957 0.274532 0.447741 -0.110381 -0.093880 -0.691107 -0.282524 -0.372133 -0.449613 -0.320893 -0.336706 -0.386526 -0.307814 -0.306278 -0.263329 -0.258821 -0.236989 -0.233417 0.226297 0.239106 0.269960 0.270114 0.194888 0.192911 0.202944 0.203176 0.268846 0.309335 0.211515 0.210138 0.221692 0.287165 0.229078 0.235064 0.271935 0.268759 0.225708 0.267305 0.267975 0.234124 0.230931 0.234889 0.235100 0.00000 1.06618014e+00 1.92508374e+00 -4.83150587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7100 4.8931 -1.2280 5.7266 -217.6434 -190.2472 -176.5478 -38.0847 11.4377 12.3724 -22.8306 4.5655 18.2650 -38.0847 11.4377 12.3724 337.1223 153.9155 33.1445 227.3478 195.8295 -75.4756 80.0233 1.2900 15.4183 12.2041 -20815.9527 -6176.7802 -1382.6377 -2327.7366 -219.3423 -1075.6275 -61.1365 -180.8120 -223.8035 -4761.7692 -3569.9040 -1264.5758 39.2544 -97.6669 -343.6844 0 -1640.457341 3.551E-9 1.069E-5 -16.9739679,3.3943707,13.5795972,-28.3150103,8.5036261,9.1985506 C01 [X(C24H25N3O2S1)] 1.0661801 1.9250837 -0.4831506 @ -0.000034493 0.000003193 -0.000083031 0.000012062 0.000010367 0.000009367 -0.000000485 0.000014341 0.000068730 0.000030871 -0.000008668 -0.000008925 -0.000024144 -0.000002919 -0.000017557 -0.000007804 0.000002935 0.000005078 -0.000000518 0.000011096 -0.000004619 -0.000003948 -0.000028109 0.000017065 0.000000405 -0.000006948 0.000003592 -0.000000236 0.000005674 -0.000000955 0.000018275 0.000006806 0.000000435 -0.000006163 -0.000001981 0.000004019 -0.000007667 -0.000008321 -0.000001755 -0.000007110 -0.000006935 0.000009213 0.000012944 0.000010008 0.000011568 0.000004618 -0.000000186 -0.000001375 0.000007208 -0.000001651 -0.000008444 -0.000002485 -0.000006028 -0.000000499 0.000001051 -0.000001415 -0.000005369 0.000001518 0.000000654 -0.000002281 -0.000003204 -0.000002164 -0.000000777 0.000002444 -0.000000896 -0.000001342 0.000000191 0.000007166 -0.000001275 -0.000001134 0.000008491 0.000002421 -0.000001939 0.000000553 -0.000002807 -0.000003045 0.000005243 0.000003060 0.000000708 0.000001387 -0.000001890 -0.000005485 -0.000007055 0.000001563 0.000001710 0.000000587 -0.000001506 0.000006203 0.000002072 -0.000004981 0.000004060 -0.000003483 -0.000001309 -0.000002576 -0.000004247 0.000002923 -0.000000733 -0.000000809 0.000000442 -0.000000642 0.000003317 -0.000002034 -0.000000679 0.000002825 0.000001755 -0.000000852 -0.000000875 0.000000924 0.000000776 -0.000001705 0.000000763 0.000000217 -0.000003187 0.000001832 0.000004576 0.000001667 0.000001875 0.000006271 -0.000005844 0.000002720 -0.000002104 -0.000000169 0.000002655 -0.000000588 -0.000001845 0.000000674 0.000000932 -0.000001742 0.000003412 0.000002243 0.000001940 0.000001577 0.000000120 0.000001291 0.000000710 0.000000923 -0.000000200 -0.000000057 0.000001130 -0.000000442 -0.000000978 -0.000000444 -0.000000217 -0.000000953 0.000000420 -0.000001081 -0.000001258 -0.000001173 0.000002953 -0.000000730 -0.000000857 0.000000388 -0.000001021 0.000001258 0.000001545 -0.000000444 0.000000731 0.000001168 -0.000000826 -0.000001049 0.000001163 -0.000000588 -0.000002307 0.000000291 0.000001216 394.3406999999997 AuxInfo=1/0/N:18,10,9,27,28,29,30,7,23,24,25,26,21,22,19,20,8,15,14,12,13,16,17,11,5,6,4,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(28,29)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1,29.1/rA:55SO1O1NNN2CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s9;s5;s11;s11;s4;s5;s6s12;s6s13;s10;s14;s14;s15s19;s15s20;s12;s13;s16;s17;s23;s24;s25s27;s26s28;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000149375 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H25N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.3406999999997 0 1 AuxInfo=1/0/N:18,10,9,27,28,29,30,7,23,24,25,26,21,22,19,20,8,15,14,12,13,16,17,11,5,6,4,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(28,29)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1,29.1/rA:55SO1O1NNN2CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s9;s5;s11;s11;s4;s5;s6s12;s6s13;s10;s14;s14;s15s19;s15s20;s12;s13;s16;s17;s23;s24;s25s27;s26s28;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23025.inp" -scrdir="/scratch/" chk=000149375-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 000149375 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 32 16 16 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 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 31.9720718 15.9949146 15.9949146 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 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 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 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 (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| 0.000155 0.000039 0.096816 0.023346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2801.9354905924 358 832 358 111 111 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 55 55 55 1.00e+00 60 F C24H25N3O2S 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 0 394.3406999999997 AuxInfo=1/0/N:18,10,9,27,28,29,30,7,23,24,25,26,21,22,19,20,8,15,14,12,13,16,17,11,5,6,4,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(28,29)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,28.1,29.1/rA:55SO1O1NNN2CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s9;s5;s11;s11;s4;s5;s6s12;s6s13;s10;s14;s14;s15s19;s15s20;s12;s13;s16;s17;s23;s24;s25s27;s26s28;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1917712 0.0638829 0.0522778 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= 27495 NPrTT= 139305 LenC2= 20742 LenP2D= 61111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.71D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 331 331 331 331 331 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1639.62960503137 -1639.30563401981 0.323971011559 -1639.81574720061 -0.510113180794 -1635.90171222727 3.914034973335 -1639.92707254026 -4.025360312988 -1640.25938438319 -0.332311842931 -1640.38541304492 -0.126028661734 -1640.43700635496 -0.051593310035 -1640.45483720414 -0.017830849180 -1640.45705668233 -0.002219478185 -1640.45730471929 -0.000248036964 -1640.45737376479 -0.000069045497 -1640.45739263608 -0.000018871291 -1640.45727345412 0.000119181953 -1640.45728003729 -0.000006583170 -1640.45725970468 0.000020332618 -1640.45729110036 -0.000031395688 -1640.45729317458 -0.000002074219 -1640.45729330145 -0.000000126865 -1640.45729330473 -0.000000003283 -1640.45729330488 -0.000000000152 -1640.45729330493 -0.000000000041 -1640.45729330499 -0.000000000063 -1640.45729330 23 1.633101551549e+03 -9.438724363556e+03 3.363230028110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408040 IEndB= 408040 NGot= 402653184 MDV= 402390307 LenX= 402390307 LenY= 402261702 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652272 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= 610000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 3.11D+03 5.00D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 8.56D+02 6.90D+00. 165 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 3.30D+00 1.71D-01. 165 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 1.91D-03 3.22D-03. 115 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 2.07D-07 3.10D-05. 15 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 4.24D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 1.31D-14 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 793 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 407.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 575.273 45.654 408.842 -34.595 40.303 239.023 1192.171 163.196 861.210 -105.954 131.748 561.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12964.500S 2017-07-30T20:29:08.000+02:00 -88.27359 -18.76163 -18.76154 -14.05450 -14.03348 -14.00007 -9.97820 -9.97568 -9.95585 -9.95525 -9.95343 -9.95280 -9.93803 -9.93672 -9.93021 -9.92685 -9.92537 -9.92524 -9.92508 -9.92292 -9.92125 -9.92095 -9.92050 -9.91959 -9.91639 -9.91637 -9.91405 -9.90878 -9.90123 -9.88908 -7.86572 -5.88605 -5.88329 -5.88270 -0.96016 -0.90015 -0.87316 -0.87159 -0.84627 -0.79066 -0.78429 -0.76911 -0.75152 -0.73426 -0.70688 -0.70095 -0.69783 -0.69060 -0.67542 -0.66237 -0.64687 -0.61213 -0.59335 -0.58850 -0.58104 -0.57167 -0.54901 -0.54726 -0.53846 -0.52993 -0.51524 -0.51051 -0.49205 -0.48641 -0.47440 -0.45556 -0.44745 -0.43877 -0.43002 -0.42543 -0.42202 -0.41794 -0.41363 -0.41213 -0.40654 -0.39870 -0.39530 -0.39471 -0.38766 -0.38667 -0.38288 -0.38013 -0.37885 -0.36631 -0.36112 -0.35548 -0.35061 -0.33857 -0.33596 -0.33020 -0.32681 -0.32351 -0.31959 -0.31333 -0.31184 -0.30576 -0.29834 -0.29750 -0.29046 -0.28577 -0.25437 -0.25010 -0.24432 -0.24113 -0.23826 -0.23695 -0.23457 -0.23254 -0.21278 -0.20290 -0.18311 -0.12029 -0.10995 -0.06239 -0.05815 -0.04613 -0.04418 -0.02839 -0.01557 -0.01067 0.00149 0.02361 0.03758 0.05350 0.07562 0.07739 0.07992 0.08084 0.08901 0.09298 0.09420 0.09908 0.11575 0.12260 0.12423 0.12522 0.12600 0.12811 0.12889 0.13062 0.13454 0.14071 0.14619 0.15043 0.15294 0.15442 0.15669 0.15856 0.16424 0.16556 0.17036 0.17223 0.17552 0.18772 0.19090 0.19587 0.20448 0.20762 0.21059 0.21718 0.22152 0.22363 0.22611 0.22921 0.23115 0.23317 0.23792 0.24548 0.24776 0.25841 0.26407 0.26599 0.26986 0.27469 0.27602 0.27916 0.28450 0.28520 0.29272 0.29453 0.29830 0.30250 0.30525 0.31350 0.31965 0.32205 0.32399 0.33140 0.33536 0.33620 0.34255 0.34558 0.34833 0.35035 0.35909 0.35927 0.35986 0.36480 0.36518 0.36846 0.37061 0.37290 0.37927 0.38200 0.38389 0.39577 0.39778 0.39943 0.40282 0.40697 0.41230 0.41598 0.41879 0.42083 0.42459 0.42723 0.43088 0.43890 0.44483 0.44773 0.45442 0.45474 0.47220 0.47421 0.48122 0.49177 0.49511 0.49969 0.50952 0.51456 0.52475 0.53114 0.54694 0.54938 0.55644 0.56800 0.57075 0.58447 0.59159 0.59729 0.60544 0.60805 0.61549 0.62181 0.62770 0.63269 0.63974 0.64543 0.64704 0.65600 0.66545 0.67580 0.68932 0.69854 0.71333 0.72346 0.72566 0.73682 0.74814 0.75616 0.76234 0.78541 0.78979 0.79486 0.81896 0.82545 0.82942 0.85636 0.85945 0.86702 0.89056 0.89927 0.91167 0.92219 0.92358 0.92616 0.93466 0.94186 0.95094 0.95823 0.96333 0.96868 0.97996 0.98575 0.98747 0.99468 1.00518 1.00596 1.01275 1.02192 1.03218 1.04208 1.06004 1.07476 1.08289 1.10354 1.11848 1.13033 1.13308 1.13725 1.14240 1.15412 1.16229 1.18023 1.18305 1.19206 1.19590 1.21477 1.23595 1.23949 1.24972 1.27341 1.29923 1.34080 1.35293 1.37959 1.44293 1.45428 1.46224 1.46845 1.49523 1.50628 1.54341 1.57562 5.09696 5.11583 5.17961 7.34758 22.25117 22.31381 22.43797 22.46892 22.49592 22.53093 22.55354 22.55674 22.55875 22.56605 22.59084 22.60521 22.61271 22.62356 22.64554 22.65601 22.66803 22.67632 22.67925 22.70367 22.74548 22.75779 22.76292 22.78655 31.50093 31.53856 31.57376 41.42013 41.44092 191.57482 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 S O O 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 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 0.956860 -0.542547 -0.544290 -0.486041 -0.503147 -0.033255 -0.299853 -0.633900 -0.342408 -0.353440 0.228935 0.234449 0.237869 0.274603 0.447622 -0.110171 -0.094048 -0.691043 -0.282536 -0.372207 -0.449642 -0.320866 -0.336745 -0.386410 -0.307834 -0.306159 -0.263263 -0.258893 -0.237012 -0.233378 0.226245 0.239030 0.269907 0.270075 0.194854 0.192912 0.202942 0.203188 0.268840 0.309319 0.211493 0.210122 0.221679 0.287202 0.229090 0.235153 0.271910 0.268750 0.225682 0.267349 0.267971 0.234075 0.230956 0.234913 0.235093 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 S O O 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 0.956860 -0.542547 -0.544290 -0.217201 -0.193828 -0.033255 0.165422 -0.093918 0.045358 0.052689 0.228935 0.234449 0.237869 0.274603 0.447622 -0.110171 -0.094048 -0.047749 0.004666 -0.143117 -0.214490 -0.048955 -0.067995 -0.160728 -0.040485 -0.038187 -0.029188 -0.027936 -0.002100 0.001715 0.00000 1.28353439e+00 1.72680133e+00 -6.68106033e-01 5.75273012e+02 4.56536418e+01 4.08841542e+02 -3.45948051e+01 4.03025007e+01 2.39023198e+02 -7.9812 -6.5273 -0.0016 -0.0014 -0.0011 2.5683 3.9559 8.1857 21.0121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.1372 7.1917 20.9903 29.0363 39.2380 42.3419 47.4908 64.1246 75.0621 90.4095 96.7730 106.6947 117.0689 118.9948 131.2886 151.4180 173.3027 182.3128 190.2642 220.5331 227.2939 239.3325 245.0378 284.5903 294.7042 301.2966 316.1434 365.2200 372.8634 391.1344 395.3945 401.6607 407.2407 419.6652 434.7813 474.2951 477.3424 491.9973 504.6066 508.8071 528.6635 547.6908 563.5561 583.1176 589.9564 614.3953 631.1862 637.8383 654.3324 702.9256 724.1616 734.3827 747.1064 759.5875 761.0829 771.7518 778.8006 800.5312 804.7517 813.3421 821.3695 829.2693 830.2131 847.3114 856.1555 867.2852 872.1464 879.4517 891.6914 918.3138 928.0789 946.4962 957.9199 962.7597 965.0905 969.4647 995.2067 995.6394 996.3270 1002.7079 1018.9482 1021.9227 1048.3292 1062.3775 1068.7799 1081.3238 1106.2716 1110.2220 1116.8579 1150.6102 1161.4238 1180.7847 1183.4100 1189.6568 1195.3377 1212.3107 1223.5565 1241.6752 1249.9792 1253.0870 1270.5118 1274.8357 1283.8653 1286.8513 1289.3612 1292.9438 1316.8775 1330.5785 1346.5933 1349.9118 1368.5209 1375.3850 1390.3989 1396.1398 1411.8450 1426.9342 1434.4117 1441.6103 1454.4334 1467.5029 1471.0336 1473.9262 1476.8543 1480.6816 1485.1657 1489.1254 1497.0181 1524.9526 1549.6283 1550.9396 1573.0694 1610.9942 1613.2378 1630.8392 2962.5714 2974.4271 2976.0834 2999.1808 3005.5229 3032.2709 3033.0902 3063.5504 3072.2673 3075.6354 3118.1955 3124.1297 3124.3103 3125.1630 3134.4881 3139.3693 3149.2888 3156.6906 3165.3816 3167.0714 3172.1443 3174.9182 3179.6278 3350.4930 3519.1520 4.4249 5.1889 5.5076 2.4635 3.3962 4.0983 4.5083 5.1484 4.6871 3.6524 3.0238 3.5313 2.2354 3.6385 6.9672 6.2021 4.8584 7.4885 5.7255 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