Gaussian 09 GINC-KIMIK2025 CBGUSER 000132832 EM64L-G09RevD.01 9-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 374.2830999999997 0 1 AuxInfo=1/0/N:29,30,28,26,27,10,24,25,12,7,13,14,15,16,18,19,21,22,17,9,11,20,23,5,6,8,4,1,2,3/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,28.1/rA:57O1OONCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s5;s6;s7;s4;s10;s9;s9;s11;s11;s12;s13;s14;s2s18s19;s15;s16;s3s21s22;s17;s17;s24;s25;s26s27;s2;s3;s5;s6;s7;s7;s10;s10;s12;s12;s13;s14;s15;s16;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30426.inp" -scrdir="/scratch/" chk=000132832.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132832 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 8 20 29 23 30 6 8 11 6 7 8 31 9 32 10 33 34 13 14 12 35 36 15 16 17 37 38 18 39 19 40 21 41 22 42 24 25 20 43 20 44 23 45 23 46 26 47 27 48 28 49 28 50 51 52 53 54 55 56 57 1.2097 1.361 1.4268 1.361 1.4268 1.4569 1.3576 1.3777 1.5364 1.5234 1.5357 1.0988 1.5362 1.1021 1.528 1.0968 1.097 1.4023 1.4023 1.5298 1.0975 1.0976 1.4036 1.4038 1.5073 1.0976 1.0977 1.3949 1.0871 1.3949 1.0869 1.3949 1.0849 1.3948 1.0841 1.387 1.387 1.395 1.0866 1.3947 1.0847 1.395 1.0866 1.3947 1.0848 1.3949 1.0864 1.3949 1.0863 1.3949 1.086 1.3949 1.086 1.0861 1.0948 1.0953 1.0953 1.0949 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 23 6 6 8 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 10 10 33 1 1 4 6 6 13 7 7 7 12 12 35 4 4 15 10 10 10 17 17 37 9 9 18 9 9 19 11 11 21 11 11 22 12 12 24 13 13 20 14 14 20 2 2 18 15 15 23 16 16 23 3 3 21 17 17 26 17 17 27 24 24 28 25 25 28 26 26 27 2 2 2 52 52 53 3 3 3 55 55 56 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 8 11 11 7 8 31 8 31 31 5 9 32 9 32 32 10 33 34 33 34 34 4 5 5 13 14 14 12 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 39 39 19 40 40 21 41 41 22 42 42 24 25 25 20 43 43 20 44 44 18 19 19 23 45 45 23 46 46 21 22 22 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.0824 117.0715 96.4237 131.1021 131.264 117.6559 86.2257 115.001 113.7803 111.209 110.6317 86.8533 116.2697 108.855 120.1425 110.8976 111.3694 110.254 110.7699 109.4828 110.2413 109.042 106.9767 133.1406 136.3225 90.4956 120.5394 120.4907 118.9699 111.3251 109.5739 109.6633 109.8196 110.1114 106.2161 120.6121 120.6168 118.7711 111.7073 110.0817 110.1231 109.6174 109.4135 105.7207 120.5126 120.3026 119.1848 120.5104 120.6281 118.8612 120.6144 122.0982 117.2868 120.6092 121.719 117.668 119.4355 119.4407 121.1239 120.0004 119.6666 120.3329 120.0081 116.1613 123.8306 119.9875 120.014 119.9985 120.0009 119.7078 120.2913 120.0112 116.1785 123.8101 119.9963 120.0105 119.9931 119.4388 121.1157 119.4454 119.448 121.112 119.4399 119.9965 120.0071 119.9964 119.9872 120.0169 119.9959 120.0056 119.9997 119.9947 107.1705 111.5513 111.5498 106.9713 106.9718 112.2722 107.1711 111.5565 111.5535 106.9673 106.9633 112.2742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 20 20 20 30 30 23 23 23 8 8 8 11 11 11 6 6 11 11 6 6 8 8 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 7 7 31 31 4 4 5 5 32 32 5 5 5 33 33 33 34 34 34 6 6 14 14 6 6 13 13 7 7 7 35 35 35 36 36 36 4 4 16 16 4 4 15 15 10 10 37 37 38 38 9 9 39 39 9 9 40 40 11 11 41 41 11 11 42 42 12 12 25 25 12 12 24 24 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 17 17 48 48 24 24 49 49 25 25 50 50 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 29 29 29 23 23 30 30 30 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 18 19 52 53 54 21 22 55 56 57 5 9 32 5 9 32 1 5 1 5 15 16 15 16 4 9 32 4 9 32 4 9 32 10 33 34 10 33 34 10 33 34 1 4 1 4 1 4 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 18 39 18 39 19 40 19 40 17 37 38 17 37 38 17 37 38 21 41 21 41 22 42 22 42 24 25 24 25 24 25 20 43 20 43 20 44 20 44 23 45 23 45 23 46 23 46 26 47 26 47 27 48 27 48 2 19 2 19 2 18 2 18 3 22 3 22 3 21 3 21 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 179.9968 -0.0249 -179.9757 63.2481 -63.1998 179.9952 0.0796 179.9221 -63.3034 63.154 -0.3355 121.9202 -111.3571 167.9009 -69.8434 56.8792 178.2199 0.3351 10.0131 -167.8717 -164.3584 15.6271 0.0057 179.9912 -114.6441 126.6279 -5.6506 0.2954 -118.4327 109.2888 111.3262 -7.4018 -139.6803 -80.1728 42.1275 159.8649 -178.7821 -56.4818 61.2555 55.4841 177.7844 -64.4783 -178.0815 -0.3165 -59.4446 118.3204 66.5942 -115.6407 126.4176 -53.5456 -131.119 48.9178 0.9582 -179.005 178.0763 56.4002 -59.8186 55.4652 -66.211 177.5703 -61.6956 176.6283 60.4095 -179.9595 0.0417 0.0042 -179.9945 179.9722 0.1564 0.0084 -179.8074 -178.3515 59.6232 -56.5569 -56.8183 -178.8436 64.9763 59.8031 -62.2222 -178.4023 179.9873 0.2676 0.0015 -179.7182 -179.979 -0.7026 0.0068 179.2832 89.9979 -90.0146 -147.7102 32.2773 -32.2048 147.7827 -0.0073 179.9877 179.9915 -0.0136 -0.018 -179.9476 179.801 -0.1286 -0.0021 -179.9182 179.7307 -0.1854 -0.0145 179.8367 -179.3195 0.5316 179.9907 -0.149 0.0034 179.8637 -179.9799 0.1345 0.0074 -179.8782 179.976 -0.0023 -0.0189 -179.9972 -179.9634 0.0149 -0.0395 179.9388 -179.9212 -0.0055 -0.0056 179.91 179.9294 0.0138 0.0902 -179.8254 -0.0081 179.9506 -179.8708 0.0879 -0.0135 -179.9661 179.874 -0.0786 0.002 179.9909 -179.9567 0.0322 0.0089 -179.98 179.9615 -0.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 342 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 57 57 57 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= 140367 LenC2= 21096 LenP2D= 62776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.45D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00133 0.00293 0.00386 0.00420 0.00636 0.00764 0.01290 0.01337 0.01421 0.01521 0.01575 0.01608 0.02031 0.02042 0.02061 0.02096 0.02104 0.02111 0.02132 0.02135 0.02143 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02167 0.02177 0.02180 0.02187 0.02199 0.02213 0.02214 0.02234 0.02314 0.03127 0.03518 0.03546 0.03572 0.04127 0.04843 0.04864 0.05317 0.05500 0.06145 0.06895 0.07668 0.08320 0.08428 0.08793 0.09248 0.10024 0.10036 0.10689 0.10709 0.11118 0.12194 0.12230 0.12799 0.14353 0.15742 0.15990 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16038 0.16040 0.16118 0.16180 0.21113 0.21704 0.21835 0.21917 0.21990 0.21999 0.22015 0.22140 0.22366 0.22992 0.23103 0.23652 0.23972 0.24116 0.24240 0.24758 0.24802 0.24972 0.25012 0.25291 0.26034 0.26676 0.26834 0.29007 0.29459 0.29767 0.30151 0.31478 0.32056 0.33507 0.33807 0.33914 0.33934 0.33951 0.33963 0.33999 0.34026 0.34077 0.34160 0.34198 0.34208 0.34211 0.34255 0.34580 0.35133 0.35174 0.35209 0.35219 0.35239 0.35245 0.35273 0.35277 0.35375 0.35449 0.35482 0.35531 0.35812 0.39765 0.41555 0.41949 0.41999 0.42113 0.42310 0.42937 0.43070 0.45301 0.45405 0.45838 0.45920 0.46365 0.46435 0.46473 0.46523 0.46609 0.46969 0.47542 0.48062 0.49264 0.50011 0.53164 0.55265 0.98345 RFO step: Lambda=-5.30927466D-09. 1 2 3 0.00229968 0.00000176 0.00000000 0.00000095 0.00000005 0.00000005 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 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 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 2.36661 2.65042 2.76913 2.65708 2.76541 2.84655 2.66294 2.67319 3.00404 2.90346 2.93473 2.08911 2.86260 2.09363 2.92022 2.09670 2.09484 2.68294 2.67377 2.93637 2.09500 2.09467 2.69305 2.67519 2.87591 2.09421 2.09341 2.65696 2.07390 2.66764 2.07190 2.65193 2.06671 2.66914 2.06879 2.68122 2.68253 2.67915 2.06760 2.67974 2.06721 2.68052 2.06766 2.67557 2.06723 2.67142 2.07407 2.66991 2.07417 2.67215 2.07146 2.67319 2.07138 2.07082 2.07822 2.09272 2.09268 2.07863 2.09375 2.09373 2.05245 2.04772 1.65398 2.28903 2.33636 2.05492 1.50365 1.94720 2.02922 1.93370 1.96057 1.51942 2.03657 1.94362 2.05919 1.94804 1.92597 1.97153 1.91052 1.89221 1.91772 1.91375 1.85426 2.30536 2.37177 1.60567 2.09527 2.12124 2.06621 1.96188 1.92220 1.91447 1.90371 1.90540 1.85290 2.09446 2.10340 2.08532 1.96290 1.89239 1.89731 1.92350 1.92138 1.86335 2.11483 2.08805 2.08031 2.11677 2.08452 2.08175 2.09287 2.08413 2.10617 2.10389 2.09562 2.08360 2.11101 2.10676 2.06481 2.08978 2.12275 2.07065 2.08515 2.08468 2.11334 2.01306 2.17651 2.09359 2.10338 2.10972 2.07008 2.08989 2.07718 2.11611 2.01380 2.17837 2.09101 2.11143 2.08240 2.08933 2.11148 2.08258 2.08911 2.09659 2.09275 2.09384 2.09667 2.09269 2.09381 2.08538 2.09896 2.09884 1.83413 1.94340 1.94320 1.91432 1.91431 1.91300 1.83593 1.94466 1.94393 1.91347 1.91388 1.91061 3.14105 -0.00697 -3.13899 1.07285 -1.06776 -3.13767 0.00277 3.13701 -1.07412 1.06484 0.02220 2.11659 -1.93401 3.07828 -1.11051 1.12207 3.09196 -0.02271 0.03968 -3.07499 -3.08542 0.05071 -0.06215 3.07398 -2.07541 2.13413 -0.12351 -0.02012 -2.09377 1.93178 1.94363 -0.13002 -2.38766 -1.31809 0.82478 2.84044 -3.06476 -0.92188 1.09377 0.95231 3.09518 -1.17235 -3.09139 0.02149 -1.01194 2.10095 1.24129 -1.92901 2.56943 -0.60541 -1.93957 1.16878 0.32829 -2.84655 -3.14062 1.01592 -1.01730 1.00371 -1.12294 3.12703 -1.02814 3.12840 1.09518 3.09948 -0.03903 -0.00991 3.13477 -3.10421 0.05605 0.00467 -3.11825 3.13756 1.00607 -1.01339 -1.00850 -3.13999 1.12374 1.00908 -1.12240 3.14132 3.13568 -0.00048 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0.00028 0.00033 0.00067 0.00063 0.00062 0.00086 0.00081 0.00080 0.00074 0.00070 0.00069 -0.00003 -0.00009 -0.00021 -0.00027 -0.00014 -0.00020 0.00095 0.00096 0.00095 0.00095 0.00092 0.00093 0.00045 0.00050 0.00050 0.00050 0.00056 0.00055 0.00051 0.00056 0.00055 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00076 0.00071 0.00072 0.00071 0.00066 0.00067 0.00070 0.00065 0.00065 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00083 0.00090 0.00084 0.00091 0.00086 0.00094 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00010 0.00011 0.00003 0.00004 -0.00012 -0.00011 -0.00004 -0.00004 -0.00010 0.00003 -0.00010 0.00003 0.00012 -0.00002 0.00009 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 2.36659 2.65042 2.76907 2.65705 2.76536 2.84644 2.66299 2.67322 3.00402 2.90351 2.93476 2.08908 2.86263 2.09363 2.92022 2.09669 2.09483 2.68293 2.67377 2.93636 2.09500 2.09467 2.69303 2.67519 2.87590 2.09422 2.09340 2.65695 2.07390 2.66763 2.07190 2.65193 2.06670 2.66911 2.06879 2.68123 2.68254 2.67916 2.06759 2.67975 2.06721 2.68052 2.06766 2.67559 2.06722 2.67141 2.07407 2.66990 2.07417 2.67215 2.07146 2.67319 2.07137 2.07082 2.07821 2.09274 2.09270 2.07862 2.09376 2.09374 2.05245 2.04777 1.65400 2.28896 2.33639 2.05479 1.50364 1.94729 2.02906 1.93375 1.96072 1.51945 2.03653 1.94368 2.05916 1.94806 1.92595 1.97155 1.91048 1.89223 1.91770 1.91377 1.85426 2.30531 2.37185 1.60563 2.09528 2.12123 2.06621 1.96189 1.92218 1.91451 1.90368 1.90541 1.85290 2.09446 2.10336 2.08535 1.96288 1.89238 1.89730 1.92355 1.92136 1.86335 2.11483 2.08804 2.08031 2.11678 2.08451 2.08175 2.09286 2.08412 2.10619 2.10387 2.09562 2.08363 2.11098 2.10679 2.06480 2.08977 2.12278 2.07063 2.08514 2.08473 2.11330 2.01306 2.17651 2.09360 2.10338 2.10973 2.07007 2.08989 2.07723 2.11605 2.01381 2.17836 2.09102 2.11144 2.08237 2.08935 2.11148 2.08257 2.08912 2.09658 2.09275 2.09384 2.09668 2.09268 2.09381 2.08538 2.09896 2.09883 1.83414 1.94344 1.94321 1.91431 1.91431 1.91294 1.83593 1.94469 1.94395 1.91346 1.91389 1.91056 3.14106 -0.00710 -3.13887 1.07295 -1.06763 -3.13744 0.00301 3.13680 -1.07432 1.06461 0.02211 2.11648 -1.93414 3.07790 -1.11092 1.12165 3.09200 -0.02262 0.04003 -3.07458 -3.08559 0.05055 -0.06274 3.07340 -2.07511 2.13446 -0.12313 -0.02004 -2.09365 1.93194 1.94388 -0.12973 -2.38733 -1.31742 0.82541 2.84105 -3.06390 -0.92107 1.09457 0.95305 3.09588 -1.17166 -3.09142 0.02140 -1.01214 2.10068 1.24115 -1.92921 2.57038 -0.60445 -1.93862 1.16973 0.32921 -2.84562 -3.14017 1.01642 -1.01680 1.00421 -1.12238 3.12758 -1.02763 3.12896 1.09574 3.09947 -0.03900 -0.00992 3.13479 -3.10420 0.05608 0.00470 -3.11821 3.13832 1.00678 -1.01267 -1.00779 -3.13932 1.12441 1.00978 -1.12176 -3.14121 3.13567 -0.00045 -0.00053 -3.13665 -3.13545 0.01913 0.00072 -3.12788 1.64306 -1.46052 -2.52634 0.65327 -0.47546 2.70414 0.00707 -3.13838 -3.13763 0.00011 0.00329 -3.13235 3.12622 -0.00941 0.00092 -3.13943 3.13697 -0.00338 -0.00130 -3.13949 3.12739 -0.01080 -3.10134 0.04701 0.00313 -3.13170 3.10148 -0.04655 -0.00309 3.13207 3.13653 0.00116 -0.00133 -3.13669 -3.14101 -0.00626 -0.00547 3.12927 3.13902 -0.00150 -0.00379 3.13888 -3.13873 0.00168 -0.00062 3.13979 -0.00046 -3.13668 3.13435 -0.00188 0.00037 3.13715 -3.13477 0.00202 -0.00232 -3.13845 3.13390 -0.00223 0.00237 3.13849 -3.13441 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.010860 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.202969e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 8 20 29 23 30 6 8 11 6 7 8 31 9 32 10 33 34 13 14 12 35 36 15 16 17 37 38 18 39 19 40 21 41 22 42 24 25 20 43 20 44 23 45 23 46 26 47 27 48 28 49 28 50 51 52 53 54 55 56 57 1.2524 1.4025 1.4654 1.4061 1.4634 1.5063 1.4092 1.4146 1.5897 1.5364 1.553 1.1055 1.5148 1.1079 1.5453 1.1095 1.1085 1.4197 1.4149 1.5539 1.1086 1.1085 1.4251 1.4157 1.5219 1.1082 1.1078 1.406 1.0975 1.4117 1.0964 1.4033 1.0937 1.4124 1.0948 1.4188 1.4195 1.4177 1.0941 1.4181 1.0939 1.4185 1.0942 1.4158 1.0939 1.4137 1.0976 1.4129 1.0976 1.414 1.0962 1.4146 1.0961 1.0958 1.0997 1.1074 1.1074 1.1 1.108 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 23 6 6 8 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 10 10 33 1 1 4 6 6 13 7 7 7 12 12 35 4 4 15 10 10 10 17 17 37 9 9 18 9 9 19 11 11 21 11 11 22 12 12 24 13 13 20 14 14 20 2 2 18 15 15 23 16 16 23 3 3 21 17 17 26 17 17 27 24 24 28 25 25 28 26 26 27 2 2 2 52 52 53 3 3 3 55 55 56 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 8 11 11 7 8 31 8 31 31 5 9 32 9 32 32 10 33 34 33 34 34 4 5 5 13 14 14 12 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 39 39 19 40 40 21 41 41 22 42 42 24 25 25 20 43 43 20 44 44 18 19 19 23 45 45 23 46 46 21 22 22 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.5965 117.3258 94.7662 131.1518 133.8637 117.7382 86.1526 111.5662 116.2658 110.7928 112.3323 87.0564 116.6871 111.3613 117.9829 111.6147 110.3497 112.9604 109.4649 108.4157 109.8773 109.6497 106.2415 132.0872 135.8926 91.9981 120.0501 121.5383 118.3851 112.4077 110.1342 109.6909 109.0746 109.1713 106.1635 120.0036 120.5158 119.4799 112.4657 108.4259 108.7079 110.2086 110.0868 106.7621 121.1706 119.6364 119.1928 121.282 119.4342 119.2753 119.9129 119.4119 120.6744 120.5442 120.0704 119.3813 120.9521 120.7084 118.305 119.7354 121.6245 118.6397 119.4703 119.4432 121.0857 115.34 124.705 119.954 120.515 120.878 118.6069 119.7416 119.0137 121.2444 115.3824 124.8113 119.8063 120.9762 119.313 119.7097 120.979 119.3229 119.6971 120.1256 119.9057 119.968 120.1305 119.9025 119.9664 119.4834 120.2613 120.2545 105.0881 111.3488 111.3369 109.6824 109.6819 109.6068 105.191 111.421 111.3792 109.6335 109.6575 109.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 20 20 20 30 30 23 23 23 8 8 8 11 11 11 6 6 11 11 6 6 8 8 7 7 7 8 8 8 31 31 31 6 6 6 8 8 8 31 31 31 6 6 7 7 31 31 4 4 5 5 32 32 5 5 5 33 33 33 34 34 34 6 6 14 14 6 6 13 13 7 7 7 35 35 35 36 36 36 4 4 16 16 4 4 15 15 10 10 37 37 38 38 9 9 39 39 9 9 40 40 11 11 41 41 11 11 42 42 12 12 25 25 12 12 24 24 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 17 17 48 48 24 24 49 49 25 25 50 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 29 29 29 23 23 30 30 30 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 18 19 52 53 54 21 22 55 56 57 5 9 32 5 9 32 1 5 1 5 15 16 15 16 4 9 32 4 9 32 4 9 32 10 33 34 10 33 34 10 33 34 1 4 1 4 1 4 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 18 39 18 39 19 40 19 40 17 37 38 17 37 38 17 37 38 21 41 21 41 22 42 22 42 24 25 24 25 24 25 20 43 20 43 20 44 20 44 23 45 23 45 23 46 23 46 26 47 26 47 27 48 27 48 2 19 2 19 2 18 2 18 3 22 3 22 3 21 3 21 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 179.969 -0.3994 -179.8506 61.4701 -61.1781 -179.7753 0.1588 179.7375 -61.5426 61.0109 1.2721 121.2719 -110.8108 176.3727 -63.6275 64.2898 177.1561 -1.3012 2.2734 -176.1839 -176.7816 2.9057 -3.561 176.1263 -118.9121 122.2765 -7.0767 -1.1528 -119.9642 110.6826 111.362 -7.4494 -136.8026 -75.5211 47.2566 162.745 -175.5977 -52.8201 62.6683 54.5632 177.3409 -67.1707 -177.1236 1.2315 -57.9797 120.3754 71.1205 -110.5244 147.2172 -34.6875 -111.1291 66.9662 18.8095 -163.0952 -179.944 58.208 -58.2868 57.5084 -64.3396 179.1655 -58.9079 179.2441 62.7493 177.5873 -2.236 -0.5675 179.6092 -177.8583 3.2115 0.2677 -178.6625 179.7689 57.6436 -58.0627 -57.7826 -179.9079 64.3858 57.8162 -64.3091 -180.0154 179.6612 -0.0273 -0.0293 -179.7178 -179.6477 1.0947 0.0412 -179.2165 94.0931 -83.7331 -144.7967 37.377 -27.2914 154.8823 0.4053 -179.8152 -179.7706 0.0088 0.1885 -179.4716 179.1204 -0.5397 0.0521 -179.8761 179.7366 -0.1916 -0.0753 -179.8795 179.1874 -0.6168 -177.6997 2.687 0.1776 -179.4357 177.7083 -2.6605 -0.1744 179.4568 179.7154 0.065 -0.0707 -179.7211 -179.973 -0.3573 -0.3186 179.297 179.8514 -0.0862 -0.2188 179.8436 -179.8343 0.0971 -0.0345 179.8968 -0.0264 -179.719 179.5854 -0.1072 0.0199 179.7451 -179.6099 0.1153 -0.1316 -179.8187 179.5608 -0.1263 0.1348 179.822 -179.5903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2830999999997 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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 1 -0.3450 -4.2004 2.3132 4.8077 -171.6706 -173.3161 -168.2558 -11.2178 13.7117 14.8840 -0.5898 -2.2353 2.8251 -11.2178 13.7117 14.8840 30.3197 -107.2509 48.3277 25.9446 -71.6680 57.2491 6.9087 -40.5508 -59.4853 28.6715 -16109.0253 -5330.2206 -1851.9962 200.7210 595.7646 -181.2016 365.2671 34.9886 72.7897 -4031.9514 -2706.9575 -1296.9744 -121.5567 -113.2355 -3.2371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2830999999997 AuxInfo=1/0/N:29,30,28,26,27,10,24,25,12,7,13,14,15,16,18,19,21,22,17,9,11,20,23,5,6,8,4,1,2,3/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,28.1/rA:57O1OONCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s5;s6;s7;s4;s10;s9;s9;s11;s11;s12;s13;s14;s2s18s19;s15;s16;s3s21s22;s17;s17;s24;s25;s26s27;s2;s3;s5;s6;s7;s7;s10;s10;s12;s12;s13;s14;s15;s16;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1807354 0.0684082 0.0561206 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= 325 327 327 329 330 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 140367 LenC2= 20891 LenP2D= 61899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.31D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 329 329 331 331 331 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1285.14347688577 -1285.22367775816 -0.080200872380 -1285.47036027198 -0.246682513820 -1284.46199477820 1.008365493775 -1285.54679567718 -1.084800898977 -1285.63653072599 -0.089735048808 -1285.63909688836 -0.002566162371 -1285.63945363152 -0.000356743163 -1285.63957490914 -0.000121277617 -1285.63957997194 -0.000005062807 -1285.63985215935 -0.000272187408 -1285.63986586790 -0.000013708544 -1285.63986059321 0.000005274684 -1285.63986653736 -0.000005944148 -1285.63986677134 -0.000000233983 -1285.63986677380 -0.000000002452 -1285.63986677384 -0.000000000040 -1285.63986677397 -0.000000000134 -1285.63986677 18 1.281301953629e+03 -8.323558552826e+03 3.091895184279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. -1.35741583e-01 -1.65257907e+00 9.10093939e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.017986406 0.044483178 -0.049131695 -0.004414106 -0.021877761 0.026786361 0.028673979 0.022290061 -0.006696975 0.027668331 -0.002788994 0.010000480 -0.015180990 0.007707150 -0.023675224 -0.006238289 -0.023809669 0.022526487 -0.003413836 -0.009748897 -0.003259133 -0.032484162 -0.023917320 0.015404783 -0.004289694 0.026352761 -0.003262221 0.001814819 0.005412956 0.001642211 0.012972299 -0.005594053 0.008312024 -0.004771906 0.000867876 0.001686012 -0.000643940 0.001089526 0.001229998 -0.000765811 0.004095408 -0.000388457 0.008308809 0.010803234 -0.007167423 -0.003008633 -0.002125663 0.003698371 0.023868282 0.019803649 -0.009633143 -0.003984828 -0.002100615 0.016223767 0.002988748 0.014839698 -0.017747794 0.002194857 0.004901075 -0.011076216 0.001945996 0.007252279 -0.006585758 -0.015733722 -0.011020905 0.003500039 -0.007156283 -0.010365464 0.006299023 -0.001573541 -0.004976590 0.014704401 -0.011264287 -0.004870946 -0.009797752 -0.000453154 -0.003684939 0.012392421 -0.008784489 -0.003720122 -0.008708708 -0.011336456 -0.006657566 0.004383047 0.003373514 -0.019649664 -0.005125788 0.016437262 -0.000560484 0.010335698 -0.004777511 -0.004823487 0.000581055 -0.003650932 -0.004387240 0.006549162 0.003458904 0.004382950 0.005201225 0.000557905 0.004442484 -0.005574071 0.000306850 -0.004268440 0.005855319 -0.002883918 -0.003487050 -0.004724659 0.000295760 0.002820754 -0.006654770 0.004795439 0.002764660 0.004745181 -0.001756000 0.003904305 0.004908317 0.001500719 0.004297369 -0.004884083 -0.005990659 -0.000099012 -0.004660376 -0.006271122 -0.005056151 -0.000524939 -0.000403615 -0.005253147 0.003400411 0.001136069 -0.006450030 -0.001606851 0.004344723 0.003149726 -0.000598160 0.004824396 -0.000646662 0.003701891 0.005737028 0.003135051 0.002965537 0.002248029 0.003142094 -0.006102792 -0.001128938 -0.001736646 0.006753845 -0.005364469 -0.001705834 -0.004200131 -0.005660642 -0.003112834 0.002230995 -0.000896941 -0.003895466 0.005133593 0.005095513 0.004453592 -0.006135369 -0.002392398 0.003592936 -0.008049814 0.004657337 0.004235266 -0.001725361 -0.006828903 -0.003189819 0.005817744 -0.003687799 -0.008638567 0.000728266 0.049131695 0.010667241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.67276173361 -1285.67278968880 -0.000027955185 -1285.67278968588 0.000000002914 -1285.67278975517 -0.000000069287 -1285.67278977555 -0.000000020381 -1285.67278977610 -0.000000000547 -1285.67278977610 -0.000000000003 -1285.67278977614 -0.000000000046 -1285.67278978 8 1.279181502332e+03 -8.235603819387e+03 3.049288297220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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 -18.798574 -18.789478 -18.743393 -14.040359 -9.997329 -9.971568 -9.959947 -9.957433 -9.956292 -9.949762 -9.945194 -9.919943 -9.918147 -9.915564 -9.914351 -9.913842 -9.913213 -9.910378 -9.908346 -9.907662 -9.905062 -9.904845 -9.903829 -9.903632 -9.902761 -9.902233 -9.902176 -9.901515 -9.900693 -9.899939 -0.974110 -0.964586 -0.953565 -0.888941 -0.787563 -0.779466 -0.776084 -0.738799 -0.717738 -0.701249 -0.687515 -0.685873 -0.679657 -0.671532 -0.656446 -0.648285 -0.631279 -0.603933 -0.592136 -0.563168 -0.554673 -0.554288 -0.543713 -0.528954 -0.527424 -0.517744 -0.496279 -0.487358 -0.473695 -0.460362 -0.454876 -0.452459 -0.431783 -0.424206 -0.418283 -0.417111 -0.410848 -0.410109 -0.407698 -0.406313 -0.400593 -0.395493 -0.387674 -0.380281 -0.379249 -0.373504 -0.372105 -0.370103 -0.367465 -0.365031 -0.356200 -0.351669 -0.346297 -0.339081 -0.336083 -0.328644 -0.324867 -0.318359 -0.315318 -0.313557 -0.308677 -0.303266 -0.297904 -0.290447 -0.287760 -0.285500 -0.284274 -0.278352 -0.274208 -0.236989 -0.235944 -0.226260 -0.223868 -0.217523 -0.209848 -0.194748 -0.174292 -0.049110 -0.044297 -0.039288 -0.036314 -0.035757 -0.034174 0.008083 0.037869 0.045701 0.066633 0.076497 0.080992 0.083569 0.086095 0.088888 0.090722 0.092744 0.096086 0.098926 0.101594 0.110337 0.116164 0.122637 0.128930 0.131073 0.135395 0.138954 0.144407 0.146402 0.148976 0.151030 0.153880 0.156408 0.158202 0.162888 0.163317 0.167773 0.168935 0.173681 0.174185 0.175045 0.182080 0.184673 0.190046 0.192693 0.196061 0.201448 0.202300 0.208540 0.213679 0.218721 0.225783 0.231463 0.232437 0.234398 0.236290 0.251024 0.256102 0.263945 0.267842 0.271585 0.272562 0.277963 0.282175 0.287338 0.289727 0.291943 0.294088 0.296146 0.298014 0.302532 0.304493 0.307940 0.310595 0.314404 0.322919 0.323633 0.328204 0.337746 0.344586 0.347340 0.349476 0.353748 0.358121 0.359926 0.363708 0.366313 0.368092 0.372761 0.376896 0.380613 0.381681 0.385944 0.390520 0.394959 0.401825 0.403109 0.404632 0.406930 0.407930 0.410409 0.414507 0.419250 0.425143 0.425591 0.431697 0.432462 0.438509 0.442598 0.446913 0.451103 0.458480 0.465223 0.473017 0.479143 0.480388 0.488129 0.496574 0.500639 0.504591 0.513761 0.527483 0.530034 0.545834 0.555657 0.564915 0.570752 0.574159 0.588811 0.603631 0.606184 0.613757 0.617190 0.625285 0.628137 0.632147 0.634293 0.652547 0.656367 0.660277 0.668153 0.684217 0.692029 0.704496 0.721862 0.727371 0.744603 0.746450 0.755543 0.762617 0.772660 0.779056 0.785380 0.789583 0.799568 0.822469 0.827828 0.858867 0.859441 0.876662 0.882533 0.897456 0.909412 0.915232 0.918292 0.921205 0.927811 0.934564 0.943627 0.963024 0.966226 0.976625 0.989887 1.001911 1.017472 1.020358 1.030044 1.035953 1.040035 1.042662 1.045956 1.047285 1.056587 1.061457 1.072633 1.076307 1.088927 1.098564 1.111511 1.122882 1.132930 1.141192 1.154297 1.160930 1.165478 1.176801 1.205318 1.213615 1.225047 1.238859 1.266705 1.276852 1.290270 1.316437 1.332945 1.348444 1.375502 1.401764 1.425880 1.475742 1.490377 1.497839 1.529652 1.638809 1.705436 1.784971 1.797116 22.277324 22.312947 22.333675 22.465778 22.506462 22.513703 22.519525 22.533303 22.555058 22.555295 22.569330 22.572849 22.580987 22.602527 22.629727 22.638385 22.663014 22.675119 22.676339 22.689778 22.706048 22.721362 22.731322 22.778880 22.780584 22.784898 31.553674 41.553459 41.555979 41.563480 29.116474 29.116538 29.117216 22.043567 15.955769 15.957099 15.957080 15.957604 15.958328 15.958360 15.956121 15.955335 15.954520 15.954689 15.954525 15.954104 15.955666 15.954356 15.954531 15.954411 15.956014 15.955891 15.957347 15.956342 15.955043 15.955001 15.954445 15.954525 15.956869 15.957711 2.540054 2.538045 2.428262 2.067169 1.537244 1.537806 1.474339 1.488778 1.543135 1.657421 1.598674 1.590292 1.604382 1.602524 1.650011 1.619037 1.612463 1.687396 1.661083 1.441769 1.577368 1.497155 1.428636 1.563429 1.436581 1.341036 1.261988 1.370245 1.598183 1.156747 1.256276 1.404456 1.271804 1.311756 1.175986 1.418653 1.160003 1.397389 1.331959 1.327121 1.279186 1.242231 1.255468 1.233489 1.277330 1.370246 1.519780 1.315504 1.413244 1.423160 1.208607 1.317561 1.367660 1.185646 1.385030 1.516843 1.365242 1.495082 1.296735 1.382418 1.514950 1.214814 1.288717 1.485091 1.227170 1.928269 1.704667 1.984744 1.604360 1.834097 1.141964 1.197166 1.131436 1.442123 2.003756 1.825079 1.799751 1.402792 1.853635 1.574011 1.370218 1.478365 1.446693 1.976951 1.890327 1.885728 1.684927 1.428913 1.249153 1.285801 1.230825 1.203101 1.227632 1.410175 1.293946 1.258297 1.236268 1.742998 1.573461 1.306211 1.229535 1.120278 1.355422 1.191544 1.439451 1.300553 1.448278 1.385441 1.369541 1.426285 1.496033 1.311999 1.222138 1.390598 1.221571 1.559514 1.332212 1.646075 1.324459 1.491564 1.568275 1.695543 1.427079 1.473226 1.328084 1.544087 1.264418 1.264237 1.118311 1.143074 1.334045 1.434605 1.414192 1.341051 1.479327 1.202250 1.782403 1.648895 1.708744 1.673063 1.426825 1.503905 1.566763 1.593089 1.723078 1.492021 1.487521 1.874906 1.491487 1.419025 1.497515 1.704101 1.521095 1.659969 1.540443 1.433820 1.820094 1.643147 1.704810 1.562229 1.776800 1.647218 1.883006 1.676192 2.021315 1.625202 1.738055 2.030303 1.721278 1.714472 1.794962 1.860254 1.775881 1.932869 1.820194 1.880381 2.166195 1.839977 1.906673 2.001002 2.050109 1.926632 2.020910 2.141637 1.959279 1.929789 1.808613 1.857166 1.851216 1.880111 1.812169 1.806930 1.952161 1.885989 1.924862 2.124613 1.800434 2.336772 1.928247 2.079975 2.186102 2.220637 2.060661 2.095655 2.517642 2.406609 2.323939 2.833991 2.131252 2.514537 2.627712 2.725401 2.963435 2.761729 2.100481 2.107490 1.764021 2.011378 1.962716 2.314885 2.175839 2.420942 2.510737 2.495251 2.483249 2.356317 2.352888 2.514895 2.456738 2.647252 2.722386 2.403690 2.456628 2.580328 2.910733 2.872980 2.801045 2.830725 2.758397 2.773579 2.665927 2.906817 2.944167 2.799512 2.774919 2.836790 2.914256 2.872609 2.881581 2.888402 2.896666 2.742857 2.934483 3.004242 3.053504 2.642690 2.984782 2.785818 2.562725 3.017665 2.759128 2.850380 2.679228 2.758261 2.964649 2.753389 2.840245 2.791008 2.792466 2.674149 2.732034 2.702195 2.843490 2.983607 2.863049 2.673370 2.659017 2.729388 2.834364 2.736802 2.793099 2.950457 2.897672 2.828550 2.848485 3.004342 2.923212 3.036331 3.007704 2.966425 3.999833 5.014932 5.363176 5.370942 57.410157 57.407973 57.407604 57.409670 57.392016 57.390730 57.410849 57.411771 57.406393 57.407791 57.409191 57.409035 57.408111 57.405539 57.391671 57.402372 57.395499 57.378277 57.395764 57.381704 57.389337 57.399196 57.398604 57.381747 57.383442 57.383429 80.071977 105.841519 105.843720 105.841270 1.279181502332D+03 PT13303.900S Sun Jul 9 15:17:11 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13242 0.85925 0.97097 0.83152 1.26930 1.05676 1.09116 0.40168 0.29742 0.28039 1.13221 0.85947 0.93939 0.88006 1.29241 1.03119 1.15073 0.45030 0.19551 0.30141 1.13220 0.85948 0.93882 0.87976 1.11070 1.23291 1.13194 0.28188 0.39204 0.27642 1.15917 0.83081 0.83158 0.69781 1.00391 1.08448 1.03772 0.10010 0.29482 0.15334 1.17427 0.81385 0.72719 0.63148 0.90231 0.88681 0.86462 0.08615 0.11505 0.08504 1.17431 0.81392 0.73332 0.62915 0.79393 0.88882 0.93401 0.06982 0.11402 0.20216 1.17424 0.81413 0.72486 0.63698 0.86970 0.88664 0.92739 0.06839 0.12573 0.21272 1.17442 0.81389 0.78532 0.21676 0.90208 0.80991 0.82797 0.13175 0.12974 0.14804 1.17433 0.81397 0.75155 0.38239 0.80879 0.88743 0.91675 0.16446 -0.15188 -0.36790 1.17427 0.81415 0.72666 0.60719 0.86506 0.88743 0.92123 0.05396 0.12468 0.20929 1.17425 0.81408 0.76329 0.27687 0.84356 0.89692 0.89377 -0.02987 -0.03532 -0.00846 1.17421 0.81412 0.72158 0.68836 0.88092 0.88946 0.92763 0.09891 0.14986 0.23848 1.17435 0.81401 0.75120 0.54685 0.77579 0.93048 0.92755 0.25038 0.11447 0.17282 1.17434 0.81391 0.74830 0.58403 0.77089 0.92925 0.93369 0.21487 0.09758 0.16708 1.17431 0.81405 0.74990 0.54797 0.89834 0.85569 0.89163 0.04020 0.17888 0.20164 1.17429 0.81394 0.74677 0.55913 0.91402 0.86508 0.86840 0.12403 0.18450 0.14557 1.17436 0.81389 0.75895 0.35641 0.88823 0.79475 0.92451 -0.10417 0.09949 -0.23141 1.17429 0.81408 0.74667 0.54069 0.80125 0.92733 0.92468 0.23312 0.06026 0.14042 1.17426 0.81403 0.74626 0.52671 0.81103 0.93406 0.92054 0.27762 0.06376 0.12333 1.17439 0.81398 0.77904 0.26739 0.82632 0.77896 0.96459 0.16607 -0.03053 -0.07731 1.17430 0.81407 0.74781 0.54198 0.91601 0.87039 0.86253 0.11472 0.19581 0.12773 1.17426 0.81406 0.74570 0.52408 0.90777 0.86806 0.88908 0.07700 0.19140 0.20699 1.17437 0.81400 0.77797 0.25907 0.78514 0.89996 0.89075 0.02277 0.03959 -0.01644 1.17434 0.81401 0.75186 0.52731 0.90335 0.81117 0.92759 0.18998 0.21466 0.11762 1.17434 0.81401 0.75202 0.52850 0.89546 0.81054 0.93616 0.08059 0.21359 0.22493 1.17438 0.81410 0.75601 0.50582 0.89062 0.79469 0.93872 0.01884 0.19299 0.15178 1.17438 0.81410 0.75602 0.50617 0.90259 0.79441 0.92693 0.13351 0.19273 0.03782 1.17437 0.81414 0.75455 0.51600 0.90487 0.80695 0.91622 0.14307 0.22230 -0.00394 1.17427 0.81430 0.74881 0.68022 0.95630 0.91380 0.79839 0.17359 0.20125 0.10492 1.17428 0.81430 0.74854 0.67841 0.95961 0.89574 0.81233 0.22139 0.15328 0.10617 0.51668 0.20508 0.51905 0.21898 0.51833 0.26932 0.51567 0.25474 0.51950 0.25719 0.51839 0.25862 0.51764 0.26927 0.51808 0.27010 0.52031 0.23332 0.51985 0.23209 0.51280 0.19334 0.52043 0.22864 0.51536 0.23151 0.51960 0.22711 0.51520 0.23108 0.52012 0.22956 0.52132 0.23813 0.52111 0.23611 0.52135 0.25066 0.52128 0.25010 0.52068 0.24770 0.51626 0.23123 0.51647 0.25799 0.51654 0.25831 0.51664 0.23355 0.51694 0.26184 0.51675 0.26081 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.190866 -0.232670 -0.236155 -0.193729 -0.286764 -0.353447 -0.440807 0.060132 0.620133 -0.383939 0.410913 -0.583534 -0.457906 -0.433927 -0.352606 -0.395748 0.524998 -0.362792 -0.391609 0.337102 -0.365364 -0.398406 0.352805 -0.431879 -0.430127 -0.237948 -0.238675 -0.248543 -0.565856 -0.564046 0.278239 0.261966 0.212349 0.229592 0.223311 0.222993 0.213091 0.211816 0.246363 0.248061 0.293858 0.250930 0.253135 0.253285 0.253725 0.250317 0.240544 0.242778 0.227989 0.228628 0.231620 0.252510 0.225542 0.225155 0.249808 0.221218 0.222436 0.00000 -9.97157 -9.95995 -9.95743 -9.95629 -9.94976 -9.94519 -9.91994 -9.91815 -9.91556 -9.91435 -9.91384 -9.91321 -9.91038 -9.90835 -9.90766 -9.90506 -9.90484 -9.90383 -9.90363 -9.90276 -9.90223 -9.90218 -9.90151 -9.90069 -9.89994 -0.97411 -0.96459 -0.95356 -0.88894 -0.78756 -0.77947 -0.77608 -0.73880 -0.71774 -0.70125 -0.68752 -0.68587 -0.67966 -0.67153 -0.65645 -0.64828 -0.63128 -0.60393 -0.59214 -0.56317 -0.55467 -0.55429 -0.54371 -0.52895 -0.52742 -0.51774 -0.49628 -0.48736 -0.47369 -0.46036 -0.45488 -0.45246 -0.43178 -0.42421 -0.41828 -0.41711 -0.41085 -0.41011 -0.40770 -0.40631 -0.40059 -0.39549 -0.38767 -0.38028 -0.37925 -0.37350 -0.37210 -0.37010 -0.36746 -0.36503 -0.35620 -0.35167 -0.34630 -0.33908 -0.33608 -0.32864 -0.32487 -0.31836 -0.31532 -0.31356 -0.30868 -0.30327 -0.29790 -0.29045 -0.28776 -0.28550 -0.28427 -0.27835 -0.27421 -0.23699 -0.23594 -0.22626 -0.22387 -0.21752 -0.20985 -0.19475 -0.17429 -0.04911 -0.04430 -0.03929 -0.03631 -0.03576 -0.03417 0.00808 0.03787 0.04570 0.06663 0.07650 0.08099 0.08357 0.08610 0.08889 0.09072 0.09274 0.09609 0.09893 0.10159 0.11034 0.11616 0.12264 0.12893 0.13107 0.13540 0.13895 0.14441 0.14640 0.14898 0.15103 0.15388 0.15641 0.15820 0.16289 0.16332 0.16777 0.16894 0.17368 0.17419 0.17505 0.18208 0.18467 0.19005 0.19269 0.19606 0.20145 0.20230 0.20854 0.21368 0.21872 0.22578 0.23146 0.23244 0.23440 0.23629 0.25102 0.25610 0.26395 0.26784 0.27158 0.27256 0.27796 0.28217 0.28734 0.28973 0.29194 0.29409 0.29615 0.29801 0.30253 0.30449 0.30794 0.31059 0.31440 0.32292 0.32363 0.32820 0.33775 0.34459 0.34734 0.34948 0.35375 0.35812 0.35993 0.36371 0.36631 0.36809 0.37276 0.37690 0.38061 0.38168 0.38594 0.39052 0.39496 0.40182 0.40311 0.40463 0.40693 0.40793 0.41041 0.41451 0.41925 0.42514 0.42559 0.43170 0.43246 0.43851 0.44260 0.44691 0.45110 0.45848 0.46522 0.47302 0.47914 0.48039 0.48813 0.49657 0.50064 0.50459 0.51376 0.52748 0.53003 0.54583 0.55566 0.56492 0.57075 0.57416 0.58881 0.60363 0.60618 0.61376 0.61719 0.62529 0.62814 0.63215 0.63429 0.65255 0.65637 0.66028 0.66815 0.68422 0.69203 0.70450 0.72186 0.72737 0.74460 0.74645 0.75554 0.76262 0.77266 0.77906 0.78538 0.78958 0.79957 0.82247 0.82783 0.85887 0.85944 0.87666 0.88253 0.89746 0.90941 0.91523 0.91829 0.92120 0.92781 0.93456 0.94363 0.96302 0.96623 0.97663 0.98989 1.00191 1.01747 1.02036 1.03004 1.03595 1.04004 1.04266 1.04596 1.04729 1.05659 1.06146 1.07263 1.07631 1.08893 1.09856 1.11151 1.12288 1.13293 1.14119 1.15430 1.16093 1.16548 1.17680 1.20532 1.21362 1.22505 1.23886 1.26671 1.27685 1.29027 1.31644 1.33294 1.34844 1.37550 1.40176 1.42588 1.47574 1.49038 1.49784 1.52965 1.63881 1.70544 1.78497 1.79712 22.27732 22.31295 22.33368 22.46578 22.50646 22.51370 22.51953 22.53330 22.55506 22.55530 22.56933 22.57285 22.58099 22.60253 22.62973 22.63839 22.66301 22.67512 22.67634 22.68978 22.70605 22.72136 22.73132 22.77888 22.78058 22.78490 31.55367 41.55346 41.55598 41.56348 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 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0.51535 0.24240 0.51132 0.23680 0.51563 0.24427 0.51663 0.25310 0.51630 0.25214 0.51636 0.26090 0.51630 0.26043 0.51601 0.25683 0.51289 0.24045 0.51166 0.26611 0.51160 0.26562 0.51311 0.24220 0.51179 0.26887 0.51180 0.26893 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.217454 -0.263647 -0.265588 -0.271801 -0.256370 -0.300747 -0.409424 0.089321 0.562133 -0.372403 0.394590 -0.570487 -0.420589 -0.386071 -0.354978 -0.343865 0.506382 -0.357929 -0.363948 0.313683 -0.348942 -0.365055 0.322970 -0.423083 -0.406363 -0.227352 -0.230631 -0.243642 -0.537865 -0.537675 0.263725 0.243284 0.205068 0.221515 0.212472 0.215815 0.208621 0.207285 0.230477 0.249228 0.290030 0.243265 0.251838 0.242245 0.251879 0.240104 0.230268 0.231557 0.222748 0.223270 0.227158 0.246659 0.222235 0.222782 0.244696 0.219341 0.219266 0.00000 2.15137869e-02 -1.74070408e+00 1.01132625e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0547 -4.4244 2.5705 5.1172 -167.6401 -175.4230 -169.5633 -13.0967 12.3285 14.7749 3.2354 -4.5475 1.3121 -13.0967 12.3285 14.7749 72.3173 -132.4833 46.8626 35.3820 -89.8180 72.9895 7.4503 -35.5773 -39.1502 27.6328 -17206.8512 -5175.7612 -1751.1142 240.9892 744.8316 -397.1764 374.3489 87.7996 116.2221 -4168.4707 -2829.3644 -1288.9323 -81.4517 -84.8637 -37.4911 0 -1285.6727898 6.447E-9 6.21E-6 2.4054226,-3.3809539,0.9755314,-9.7370774,9.1659337,10.9847662 C01 [X(C26H27N1O3)] 0.0215138 -1.7407041 1.0113263 @ 0.000004851 -0.000002259 0.000004076 0.000010512 -0.000007741 -0.000004846 -0.000003385 -0.000005573 0.000009662 0.000000157 -0.000008153 0.000008289 0.000025033 -0.000037266 -0.000010518 -0.000009086 0.000018643 -0.000007000 -0.000005272 0.000012553 0.000008844 -0.000020122 0.000019046 -0.000012078 -0.000004524 -0.000004615 0.000007344 0.000002671 -0.000000765 -0.000001131 0.000013354 0.000002543 0.000003251 -0.000005319 -0.000000400 0.000003675 0.000006084 -0.000001678 -0.000005598 0.000000572 -0.000008892 0.000002113 -0.000001870 -0.000001603 -0.000002703 0.000001724 0.000000786 0.000006420 0.000004059 0.000004571 -0.000006671 -0.000000224 0.000000149 0.000002957 0.000006480 0.000014191 -0.000008710 -0.000011924 0.000001469 0.000000062 0.000000566 -0.000000601 0.000000147 -0.000013446 -0.000004738 -0.000000678 0.000006848 0.000003708 -0.000003914 -0.000005029 -0.000005510 0.000004809 -0.000003834 -0.000002931 0.000001970 0.000004187 0.000001978 -0.000000362 0.000002470 -0.000000353 0.000002836 -0.000000418 0.000000471 -0.000001800 -0.000009968 0.000003087 0.000012381 0.000003953 0.000008450 -0.000012282 -0.000005729 0.000006597 0.000003476 0.000001729 -0.000003608 0.000000458 0.000002672 -0.000000647 -0.000001205 -0.000001370 -0.000000294 0.000001659 -0.000001214 0.000000808 0.000000153 -0.000000029 -0.000000374 0.000001086 0.000001278 -0.000001139 0.000000308 0.000001060 -0.000000969 -0.000001331 -0.000001138 0.000000510 -0.000000507 0.000000313 0.000000958 -0.000000117 -0.000001592 -0.000001083 0.000001389 -0.000000569 0.000000288 -0.000002472 0.000001162 -0.000001231 -0.000001983 -0.000001497 -0.000003427 0.000002651 0.000000572 -0.000001036 0.000000950 0.000004000 0.000002383 -0.000001702 0.000000194 0.000002129 -0.000001108 0.000000189 0.000001855 0.000001079 -0.000000004 0.000000281 -0.000000673 0.000000488 0.000000695 0.000000546 0.000000881 0.000000082 -0.000000378 -0.000000004 0.000002670 -0.000001210 0.000001759 -0.000000424 -0.000002782 0.000001939 0.000001001 -0.000002520 -0.000002591 -0.000000899 -0.000000313 -0.000000372 -0.000001970 0.000002081 -0.000001228 -0.000001727 0.000001920 374.2830999999997 AuxInfo=1/0/N:29,30,28,26,27,10,24,25,12,7,13,14,15,16,18,19,21,22,17,9,11,20,23,5,6,8,4,1,2,3/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,28.1/rA:57O1OONCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s5;s6;s7;s4;s10;s9;s9;s11;s11;s12;s13;s14;s2s18s19;s15;s16;s3s21s22;s17;s17;s24;s25;s26s27;s2;s3;s5;s6;s7;s7;s10;s10;s12;s12;s13;s14;s15;s16;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000132832 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2830999999997 0 1 AuxInfo=1/0/N:29,30,28,26,27,10,24,25,12,7,13,14,15,16,18,19,21,22,17,9,11,20,23,5,6,8,4,1,2,3/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,28.1/rA:57O1OONCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s5;s6;s7;s4;s10;s9;s9;s11;s11;s12;s13;s14;s2s18s19;s15;s16;s3s21s22;s17;s17;s24;s25;s26s27;s2;s3;s5;s6;s7;s7;s10;s10;s12;s12;s13;s14;s15;s16;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31465.inp" -scrdir="/scratch/" chk=000132832-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132832 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000040 0.000011 0.082913 0.022901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2621.4611906448 354 828 354 107 107 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 57 57 57 1.00e+00 60 F C26H27NO3 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 0 374.2830999999997 AuxInfo=1/0/N:29,30,28,26,27,10,24,25,12,7,13,14,15,16,18,19,21,22,17,9,11,20,23,5,6,8,4,1,2,3/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.3,28.1/rA:57O1OONCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s5;s6;s7;s4;s10;s9;s9;s11;s11;s12;s13;s14;s2s18s19;s15;s16;s3s21s22;s17;s17;s24;s25;s26s27;s2;s3;s5;s6;s7;s7;s10;s10;s12;s12;s13;s14;s15;s16;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1807354 0.0684082 0.0561206 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= 140367 LenC2= 20891 LenP2D= 61899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.31D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 329 330 331 331 331 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1285.20422378694 -1285.20433484636 -0.000111059417 -1285.45982479427 -0.255489947914 -1284.76632407682 0.693500717448 -1285.61834727793 -0.852023201107 -1285.66648941784 -0.048142139913 -1285.67231556432 -0.005826146475 -1285.67250417140 -0.000188607087 -1285.67256683589 -0.000062664487 -1285.67277484007 -0.000208004177 -1285.67278597830 -0.000011138234 -1285.67277784084 0.000008137457 -1285.67278764449 -0.000009803643 -1285.67278802515 -0.000000380664 -1285.67278802982 -0.000000004670 -1285.67278803008 -0.000000000259 -1285.67278803006 0.000000000024 -1285.67278803 17 1.279181525111e+03 -8.235603819279e+03 3.049288315493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 5.94D+02 1.31D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 1.85D+02 2.44D+00. 171 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 7.55D-01 6.53D-02. 171 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 4.15D-04 2.24D-03. 114 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 6.53D-08 1.54D-05. 8 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 5.35D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 3.05D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 809 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.068 30.356 286.681 -13.291 28.197 258.084 572.880 65.455 508.148 -15.040 97.137 554.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11360S Sun Jul 9 16:04:54 2017 -18.79857 -18.78948 -18.74339 -14.04036 -9.99733 -9.97157 -9.95995 -9.95743 -9.95629 -9.94976 -9.94519 -9.91994 -9.91815 -9.91556 -9.91435 -9.91384 -9.91321 -9.91038 -9.90835 -9.90766 -9.90506 -9.90484 -9.90383 -9.90363 -9.90276 -9.90223 -9.90218 -9.90151 -9.90069 -9.89994 -0.97411 -0.96459 -0.95357 -0.88894 -0.78756 -0.77947 -0.77608 -0.73880 -0.71774 -0.70125 -0.68752 -0.68587 -0.67966 -0.67153 -0.65645 -0.64828 -0.63128 -0.60393 -0.59214 -0.56317 -0.55467 -0.55429 -0.54371 -0.52895 -0.52742 -0.51774 -0.49628 -0.48736 -0.47369 -0.46036 -0.45488 -0.45246 -0.43178 -0.42421 -0.41828 -0.41711 -0.41085 -0.41011 -0.40770 -0.40631 -0.40059 -0.39549 -0.38767 -0.38028 -0.37925 -0.37350 -0.37210 -0.37010 -0.36746 -0.36503 -0.35620 -0.35167 -0.34630 -0.33908 -0.33608 -0.32864 -0.32487 -0.31836 -0.31532 -0.31356 -0.30868 -0.30327 -0.29790 -0.29045 -0.28776 -0.28550 -0.28427 -0.27835 -0.27421 -0.23699 -0.23594 -0.22626 -0.22387 -0.21752 -0.20985 -0.19475 -0.17429 -0.04911 -0.04430 -0.03929 -0.03631 -0.03576 -0.03417 0.00808 0.03787 0.04570 0.06663 0.07650 0.08099 0.08357 0.08610 0.08889 0.09072 0.09274 0.09609 0.09893 0.10160 0.11034 0.11616 0.12264 0.12893 0.13107 0.13540 0.13895 0.14441 0.14640 0.14898 0.15103 0.15388 0.15641 0.15820 0.16289 0.16332 0.16777 0.16893 0.17368 0.17418 0.17504 0.18208 0.18467 0.19005 0.19269 0.19606 0.20145 0.20230 0.20854 0.21368 0.21872 0.22578 0.23146 0.23244 0.23440 0.23629 0.25102 0.25611 0.26395 0.26784 0.27159 0.27256 0.27797 0.28218 0.28734 0.28973 0.29194 0.29409 0.29615 0.29802 0.30253 0.30450 0.30794 0.31060 0.31441 0.32292 0.32364 0.32820 0.33775 0.34459 0.34734 0.34948 0.35374 0.35812 0.35993 0.36371 0.36632 0.36810 0.37276 0.37689 0.38061 0.38168 0.38595 0.39052 0.39497 0.40184 0.40311 0.40464 0.40693 0.40793 0.41041 0.41451 0.41925 0.42514 0.42560 0.43170 0.43246 0.43851 0.44260 0.44691 0.45111 0.45848 0.46522 0.47302 0.47914 0.48039 0.48813 0.49657 0.50064 0.50459 0.51376 0.52748 0.53003 0.54584 0.55565 0.56491 0.57075 0.57416 0.58881 0.60363 0.60618 0.61375 0.61719 0.62528 0.62813 0.63214 0.63430 0.65254 0.65636 0.66026 0.66815 0.68421 0.69203 0.70449 0.72186 0.72737 0.74460 0.74645 0.75554 0.76261 0.77266 0.77906 0.78538 0.78958 0.79957 0.82247 0.82783 0.85887 0.85944 0.87667 0.88253 0.89746 0.90941 0.91523 0.91829 0.92120 0.92781 0.93456 0.94363 0.96302 0.96622 0.97662 0.98989 1.00191 1.01747 1.02036 1.03004 1.03595 1.04004 1.04266 1.04596 1.04729 1.05660 1.06146 1.07263 1.07631 1.08893 1.09856 1.11152 1.12288 1.13293 1.14119 1.15430 1.16093 1.16548 1.17681 1.20532 1.21361 1.22505 1.23886 1.26670 1.27685 1.29027 1.31644 1.33294 1.34844 1.37550 1.40177 1.42588 1.47574 1.49038 1.49784 1.52965 1.63882 1.70544 1.78497 1.79711 22.27732 22.31295 22.33368 22.46578 22.50646 22.51370 22.51953 22.53330 22.55506 22.55530 22.56933 22.57285 22.58099 22.60253 22.62973 22.63839 22.66301 22.67512 22.67634 22.68978 22.70605 22.72136 22.73132 22.77888 22.78058 22.78490 31.55367 41.55346 41.55598 41.56348 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.217454 -0.263652 -0.265582 -0.271819 -0.256363 -0.300718 -0.409437 0.089319 0.562138 -0.372414 0.394631 -0.570495 -0.420570 -0.386085 -0.355007 -0.343862 0.506401 -0.357943 -0.363940 0.313691 -0.348953 -0.365038 0.322923 -0.423102 -0.406374 -0.227343 -0.230630 -0.243641 -0.537864 -0.537674 0.263711 0.243283 0.205073 0.221519 0.212473 0.215825 0.208623 0.207291 0.230466 0.249230 0.290034 0.243263 0.251842 0.242242 0.251881 0.240116 0.230274 0.231558 0.222744 0.223270 0.227156 0.246660 0.222234 0.222782 0.244695 0.219342 0.219269 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 N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.217454 -0.263652 -0.265582 -0.271819 0.007348 -0.057435 0.017155 0.089319 0.562138 0.055884 0.394631 -0.154580 -0.190104 -0.136856 -0.064973 -0.100599 0.506401 -0.106101 -0.121698 0.313691 -0.097072 -0.124922 0.322923 -0.192828 -0.174816 -0.004598 -0.007360 -0.016485 0.153811 0.145632 0.00000 1.98120957e-03 1.74950666e+00 9.96203019e-01 3.70068391e+02 3.03560954e+01 2.86681315e+02 -1.32905632e+01 2.81970966e+01 2.58083671e+02 -5.5946 -0.0007 -0.0001 0.0007 2.0280 5.5732 8.6688 14.5339 16.3345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9564 14.5299 16.3016 22.2241 24.4825 40.0232 43.8919 63.1867 65.8502 84.7664 91.9682 100.3292 123.6367 126.6429 140.5768 172.4827 175.4083 199.9344 209.6765 224.7785 231.4734 239.8817 269.3811 281.8916 303.1781 320.9596 336.6217 343.9836 372.5542 397.1038 403.2636 412.1865 414.1511 417.8850 464.4427 482.8028 504.9119 521.5006 525.8212 542.1171 568.3814 584.0018 612.2992 617.5451 627.3417 631.2707 700.0937 706.2340 720.7058 725.3552 742.2395 752.2836 758.6456 770.7619 786.3035 803.1508 807.9876 811.3622 819.7942 836.9043 844.0739 851.8743 857.6547 914.5156 918.5140 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