Gaussian 09 GINC-KIMIK2065 CBGUSER 000037011 EM64L-G09RevD.01 4-May-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 336.25829999999974 0 1 AuxInfo=1/0/N:23,24,9,19,20,27,25,26,16,18,13,21,22,12,14,15,11,10,17,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCCC3CC3CC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s1;s6;s11;s7;s4s13;s12;s10;s14s16;s4;s4;s17;s17;s19;s20;s21;s22;s25s26;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4358.inp" -scrdir="/scratch/" chk=000037011.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 000037011 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 11 8 7 8 10 15 19 20 6 8 9 7 12 14 28 29 30 17 31 32 13 33 34 16 35 15 36 37 18 38 39 40 18 41 21 22 42 23 43 44 24 45 46 25 47 26 48 49 50 51 52 53 54 27 55 27 56 57 1.4144 1.4238 1.2227 1.4015 1.4025 1.4437 1.4579 1.464 1.464 1.5017 1.5419 1.5218 1.3958 1.3846 1.3843 1.096 1.0955 1.0959 1.5013 1.0979 1.0962 1.5227 1.0933 1.095 1.3972 1.0836 1.5253 1.0939 1.0988 1.3965 1.0821 1.0944 1.098 1.4051 1.0867 1.39 1.3901 1.0868 1.5192 1.0973 1.0933 1.5193 1.0948 1.0973 1.3949 1.0838 1.3949 1.0864 1.0961 1.0942 1.0956 1.0945 1.0936 1.0962 1.3948 1.0861 1.3949 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 7 7 8 15 15 19 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 5 28 28 29 3 3 3 17 17 31 1 1 1 13 13 33 6 6 16 11 11 11 15 15 36 7 7 18 4 4 4 13 13 39 12 12 18 10 10 21 14 14 16 4 4 4 23 23 43 4 4 4 24 24 45 17 17 25 17 17 26 19 19 19 49 49 50 20 20 20 52 52 53 21 21 27 22 22 27 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 11 8 10 10 19 20 20 6 8 9 8 9 9 7 12 12 6 14 14 3 5 5 28 29 30 29 30 30 17 31 32 31 32 32 13 33 34 33 34 34 16 35 35 15 36 37 36 37 37 18 38 38 13 39 40 39 40 40 18 41 41 21 22 22 16 42 42 23 43 44 43 44 44 24 45 46 45 46 46 25 47 47 26 48 48 49 50 51 50 51 51 52 53 54 53 54 54 27 55 55 27 56 56 26 57 57 111.7934 111.3619 124.3156 124.3226 110.6295 110.6244 110.2756 109.9163 108.3502 110.8895 102.6131 113.4355 111.2523 109.6596 129.6164 120.7238 109.3852 128.8038 121.811 127.9897 125.0233 106.9797 110.6429 111.8895 111.1258 107.9956 106.6116 108.3721 111.9738 108.1405 110.3988 109.117 111.3535 105.5972 108.8655 113.2169 111.1369 109.2688 105.6344 108.4303 118.2516 121.2547 120.4909 111.5276 111.322 108.1128 113.3974 106.8725 105.1679 117.7398 122.8205 119.4176 110.3076 112.1387 111.3189 106.8801 109.1903 106.8287 120.726 119.7127 119.561 119.6396 119.6578 120.7026 120.7477 119.7392 119.5122 111.183 111.9491 111.5607 109.7763 104.5809 107.4756 111.1863 110.5482 111.9727 105.6245 109.6023 107.6542 119.6482 121.7183 118.6198 119.6405 121.0866 119.273 109.5688 112.5325 111.7256 106.4555 107.2642 109.027 112.4903 112.1093 109.4228 109.0678 106.2932 107.1579 120.0021 120.0162 119.9811 120.0071 120.0029 119.99 119.9996 120.0037 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 19 19 19 20 20 20 15 15 15 20 20 20 15 15 15 19 19 19 1 1 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 5 5 12 12 5 5 7 7 3 3 6 6 3 3 31 31 32 32 1 1 1 33 33 33 34 34 34 6 6 35 35 11 11 11 36 36 36 37 37 37 7 7 38 38 12 12 41 41 10 10 22 22 10 10 21 21 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 17 17 47 47 17 17 48 48 21 21 55 55 22 22 56 56 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 5 5 5 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 8 9 13 33 34 6 14 6 14 2 5 2 5 17 31 32 17 31 32 13 39 40 13 39 40 23 43 44 23 43 44 24 45 46 24 45 46 7 12 7 12 7 12 2 3 2 3 2 3 28 29 30 28 29 30 28 29 30 3 14 3 14 16 35 16 35 18 38 18 38 21 22 21 22 21 22 15 36 37 15 36 37 15 36 37 18 41 18 41 4 39 40 4 39 40 4 39 40 16 42 16 42 14 42 14 42 25 47 25 47 26 48 26 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 27 55 27 55 27 56 27 56 26 57 26 57 25 57 25 57 -59.9988 51.4012 173.7692 179.1645 57.4263 -64.8944 -0.0836 179.8428 179.9058 -0.1679 -178.8589 0.1858 1.1518 -179.8035 90.0078 -149.7388 -34.6702 -90.0042 30.2491 145.3178 -59.997 -178.9974 61.3796 177.5016 58.5012 -61.1219 177.291 -59.5203 60.968 -60.0042 63.1845 -176.3272 -57.2978 -174.2837 65.6842 179.9944 63.0085 -57.0235 115.2623 -64.601 0.1619 -179.7015 -119.9595 60.1772 62.6436 -116.4371 178.8747 -0.2059 -59.5029 121.4165 -58.0549 -178.5295 60.1789 177.6933 57.2187 -64.0729 62.6087 -57.8658 -179.1574 -0.0601 -179.9925 179.8175 -0.115 179.9708 -0.6208 0.1205 179.529 -179.89 1.8371 0.0282 -178.2447 -89.9776 89.9927 150.34 -29.6897 34.1689 -145.8608 -60.6364 171.6132 56.577 63.4726 -64.2778 -179.314 179.9351 52.1848 -62.8515 -0.0452 179.7971 -179.4583 0.3839 -59.1121 63.0429 178.2544 67.5129 -170.3321 -55.1205 -177.0736 -54.9186 60.2929 0.0477 -179.6015 178.3815 -1.2678 -0.0395 179.6105 -179.8819 -0.2319 179.9885 -1.3806 0.0185 178.6494 -179.9856 0.0525 -0.0156 -179.9775 -167.0639 74.7095 -48.3329 68.5106 -49.7159 -172.7584 -46.5305 -164.7571 72.2004 76.3534 -47.0022 -165.7451 -163.6942 72.9502 -45.7927 -47.9802 -171.3359 69.9213 -0.0148 179.6941 -178.6881 1.0209 0.0089 -179.9964 179.9715 -0.0338 0.0083 179.9413 -179.7007 0.2322 -0.0054 -179.9383 180.0 0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 24753 NPrTT= 124908 LenC2= 21868 LenP2D= 66761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.40D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00253 0.00445 0.00480 0.00506 0.00521 0.00662 0.00704 0.00713 0.00867 0.01037 0.01428 0.01489 0.01554 0.01655 0.01756 0.01926 0.02013 0.02064 0.02093 0.02101 0.02140 0.02156 0.02157 0.02158 0.02163 0.02176 0.02199 0.02212 0.02215 0.02222 0.02240 0.02478 0.02752 0.03806 0.04230 0.04518 0.04781 0.04992 0.05047 0.05539 0.05548 0.05567 0.05605 0.05628 0.05675 0.05708 0.05715 0.05792 0.05918 0.06069 0.06520 0.06596 0.07487 0.08457 0.08736 0.09351 0.09485 0.09566 0.10145 0.11175 0.12088 0.12943 0.12965 0.13033 0.13385 0.13493 0.13860 0.15458 0.15655 0.15850 0.15988 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16006 0.16012 0.16029 0.16054 0.16182 0.16211 0.18494 0.19564 0.20417 0.21781 0.21937 0.21973 0.21993 0.22141 0.22453 0.22538 0.23278 0.23523 0.23668 0.24419 0.24775 0.24971 0.24993 0.26021 0.27528 0.28175 0.29181 0.30391 0.30491 0.30515 0.31107 0.31374 0.32948 0.33314 0.33710 0.33854 0.33949 0.33986 0.34061 0.34087 0.34117 0.34141 0.34153 0.34157 0.34185 0.34196 0.34259 0.34280 0.34331 0.34353 0.34382 0.34428 0.34541 0.34795 0.35186 0.35200 0.35232 0.35253 0.35273 0.35280 0.35295 0.35529 0.35743 0.35788 0.36423 0.37339 0.38396 0.38655 0.39877 0.41716 0.42347 0.42767 0.42964 0.43489 0.43773 0.45334 0.46022 0.46353 0.46492 0.46798 0.47177 0.47463 0.47914 0.48916 0.91167 RFO step: Lambda=-2.07076033D-07. 1 2 3 0.00169086 0.00000238 0.00000000 0.00000135 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.77440 2.80249 2.37698 2.69335 2.65750 2.77827 2.81316 2.81298 2.81282 2.88534 2.97387 2.90798 2.68296 2.64718 2.65746 2.08398 2.08521 2.08525 2.88667 2.09252 2.09193 2.89197 2.09287 2.09835 2.68381 2.06952 2.91968 2.09380 2.09189 2.68067 2.06712 2.08542 2.11484 2.67317 2.06944 2.67513 2.67880 2.07081 2.91211 2.11744 2.08974 2.91129 2.08895 2.11694 2.67236 2.07468 2.66675 2.07233 2.09065 2.08843 2.08626 2.08851 2.08672 2.09081 2.67039 2.07077 2.67478 2.07079 2.07052 2.01250 1.94037 2.19732 2.14518 1.95995 1.96356 1.96237 2.00816 1.95400 1.82638 1.78122 1.98728 1.90902 1.90917 2.27718 2.09670 1.91364 2.24193 2.12759 2.18355 2.22020 1.87921 1.90175 1.94054 1.90786 1.90651 1.90701 1.89993 1.99348 1.83330 1.90580 1.92188 1.92120 1.88357 1.86450 1.91719 1.91231 1.93303 1.92226 1.91397 2.07640 2.10057 2.10619 1.97567 1.89066 1.89689 1.92117 1.90586 1.87053 2.05053 2.12538 2.10710 1.97048 1.89664 1.94119 1.88166 1.90596 1.86387 2.09914 2.09318 2.09086 2.10281 2.10214 2.07781 2.11599 2.07936 2.08782 1.97305 1.94197 1.88163 1.91697 1.89242 1.85284 1.97003 1.88267 1.94074 1.89363 1.91588 1.85646 2.10512 2.08808 2.08997 2.10260 2.08475 2.09583 1.92876 1.95435 1.92062 1.87746 1.89909 1.88185 1.94848 1.91623 1.92823 1.88363 1.88489 1.90112 2.09481 2.09296 2.09541 2.09800 2.09190 2.09328 2.08803 2.09759 2.09756 -0.98939 1.03378 3.09966 -2.94289 1.24271 -0.86089 -0.01399 3.13478 3.10118 -0.03324 -3.12515 0.03813 0.04193 -3.07796 1.20721 -2.96843 -0.95213 -1.96373 0.14381 2.16012 -1.37885 2.81774 0.77081 2.66941 0.58282 -1.46410 2.70954 -1.40694 0.61803 -1.33810 0.82861 2.85358 -1.33761 2.85371 0.82444 2.71193 0.62006 -1.40921 2.15734 -1.00272 0.03745 -3.12261 -2.01754 1.10559 0.96190 -2.20198 3.11875 -0.04513 -1.05422 2.06509 -1.05467 3.12629 1.02827 3.02134 0.91912 -1.17890 1.04153 -1.06069 3.12447 -0.01737 3.11761 3.14047 -0.00774 -3.11521 0.03352 0.00624 -3.12822 3.13667 -0.02476 0.00304 3.12480 -2.27543 0.89778 1.95019 -1.15978 -0.12440 3.04881 -1.16503 2.98244 0.95564 0.92237 -1.21335 3.04303 3.04261 0.90690 -1.11990 -0.00038 -3.13906 3.13405 -0.00463 -1.17354 0.92168 2.94054 0.94509 3.04031 -1.22401 2.99403 -1.19394 0.82493 0.00295 3.13771 -3.11903 0.01573 -0.00431 -3.13904 3.13437 -0.00035 -3.10956 0.02722 0.00084 3.13763 3.11259 -0.02349 0.00217 -3.13391 -3.10846 1.08203 -1.01068 0.99440 -1.09829 3.09218 -1.02316 -3.11585 1.07462 1.03725 -1.05097 3.13509 3.12280 1.03458 -1.06255 -1.13842 3.05654 0.95941 -0.00342 3.14098 -3.14019 0.00420 -0.00261 -3.14023 3.13342 -0.00419 0.00296 -3.13904 -3.14144 -0.00025 0.00003 -3.14116 3.13764 -0.00354 -0.00003 -0.00006 0.00001 0.00000 -0.00003 -0.00008 0.00002 0.00006 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00031 0.00025 0.00013 -0.00039 -0.00007 0.00012 -0.00010 0.00010 -0.00005 0.00004 -0.00014 0.00005 -0.00006 0.00002 0.00003 -0.00008 0.00005 0.00004 0.00001 -0.00005 -0.00007 0.00007 0.00015 -0.00013 0.00007 -0.00007 0.00006 0.00015 0.00014 -0.00020 -0.00019 0.00006 0.00003 0.00014 0.00013 -0.00019 0.00001 -0.00011 -0.00005 0.00002 0.00004 -0.00016 0.00004 -0.00001 0.00011 0.00004 -0.00002 -0.00005 -0.00001 0.00005 -0.00007 -0.00011 0.00004 0.00000 0.00018 -0.00004 0.00003 0.00001 -0.00003 -0.00026 0.00026 0.00001 0.00000 -0.00001 0.00001 -0.00031 -0.00012 0.00007 0.00009 0.00022 0.00007 -0.00029 0.00023 -0.00019 0.00029 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00022 -0.00028 0.00004 0.00011 -0.00001 -0.00008 -0.00016 -0.00002 0.00012 0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00003 0.00000 0.00003 0.00005 0.00000 -0.00016 -0.00023 -0.00010 -0.00013 0.00054 -0.00006 -0.00055 -0.00115 -0.00050 -0.00057 0.00056 0.00049 0.00154 0.00143 0.00164 0.00033 0.00022 0.00043 0.00035 0.00046 0.00056 0.00065 0.00077 0.00087 -0.00025 -0.00045 -0.00039 -0.00073 -0.00093 -0.00086 0.00032 -0.00002 -0.00002 0.00052 0.00018 0.00019 -0.00016 -0.00005 -0.00006 0.00005 0.00011 0.00022 0.00024 0.00032 0.00030 0.00038 0.00026 0.00033 0.00094 0.00111 0.00106 0.00068 0.00085 0.00081 0.00081 0.00097 0.00093 -0.00027 0.00028 -0.00037 0.00019 -0.00012 -0.00003 0.00000 0.00009 0.00041 0.00028 -0.00026 -0.00039 -0.00356 -0.00370 -0.00365 -0.00379 -0.00348 -0.00362 -0.00019 -0.00025 -0.00024 -0.00011 -0.00017 -0.00016 -0.00037 -0.00043 -0.00042 -0.00010 0.00001 -0.00019 -0.00009 -0.00035 -0.00053 -0.00049 -0.00033 -0.00051 -0.00047 -0.00027 -0.00045 -0.00041 0.00016 0.00003 0.00028 0.00016 0.00002 0.00014 -0.00009 0.00004 0.00022 0.00022 0.00037 0.00037 -0.00009 -0.00043 -0.00023 -0.00056 -0.00147 -0.00157 -0.00131 -0.00115 -0.00126 -0.00100 -0.00142 -0.00152 -0.00126 -0.00050 -0.00042 -0.00047 -0.00020 -0.00012 -0.00016 -0.00006 0.00002 -0.00003 -0.00027 -0.00009 -0.00027 -0.00009 -0.00001 -0.00004 0.00033 0.00030 0.00002 0.00009 -0.00016 -0.00009 0.00012 0.00005 0.00015 0.00008 2.77425 2.80218 2.37699 2.69338 2.65745 2.77790 2.81328 2.81328 2.81304 2.88535 2.97412 2.90791 2.68283 2.64721 2.65747 2.08398 2.08523 2.08522 2.88676 2.09249 2.09197 2.89203 2.09289 2.09840 2.68382 2.06951 2.91960 2.09381 2.09186 2.68066 2.06713 2.08548 2.11484 2.67317 2.06943 2.67517 2.67875 2.07082 2.91205 2.11736 2.08971 2.91125 2.08898 2.11689 2.67233 2.07467 2.66678 2.07232 2.09063 2.08842 2.08624 2.08854 2.08673 2.09079 2.67041 2.07077 2.67475 2.07079 2.07052 2.01251 1.94040 2.19702 2.14543 1.96009 1.96317 1.96230 2.00828 1.95390 1.82648 1.78117 1.98732 1.90888 1.90921 2.27711 2.09672 1.91368 2.24185 2.12764 2.18358 2.22021 1.87916 1.90167 1.94061 1.90800 1.90638 1.90708 1.89985 1.99354 1.83345 1.90594 1.92168 1.92101 1.88363 1.86453 1.91733 1.91244 1.93284 1.92228 1.91386 2.07634 2.10059 2.10623 1.97551 1.89070 1.89688 1.92128 1.90591 1.87051 2.05048 2.12537 2.10715 1.97042 1.89654 1.94123 1.88166 1.90614 1.86383 2.09917 2.09319 2.09083 2.10255 2.10240 2.07782 2.11599 2.07935 2.08783 1.97274 1.94185 1.88171 1.91706 1.89265 1.85291 1.96974 1.88290 1.94055 1.89393 1.91590 1.85643 2.10512 2.08809 2.08996 2.10256 2.08481 2.09580 1.92898 1.95407 1.92067 1.87758 1.89908 1.88177 1.94831 1.91621 1.92835 1.88366 1.88494 1.90111 2.09482 2.09295 2.09542 2.09804 2.09183 2.09330 2.08800 2.09758 2.09760 -0.98933 1.03378 3.09951 -2.94312 1.24261 -0.86101 -0.01345 3.13472 3.10063 -0.03438 -3.12565 0.03757 0.04249 -3.07747 1.20874 -2.96700 -0.95049 -1.96341 0.14403 2.16054 -1.37851 2.81820 0.77137 2.67007 0.58359 -1.46324 2.70929 -1.40739 0.61765 -1.33883 0.82768 2.85272 -1.33729 2.85369 0.82442 2.71245 0.62025 -1.40902 2.15719 -1.00277 0.03739 -3.12257 -2.01742 1.10581 0.96214 -2.20166 3.11906 -0.04475 -1.05395 2.06542 -1.05373 3.12740 1.02934 3.02202 0.91997 -1.17809 1.04233 -1.05972 3.12540 -0.01764 3.11789 3.14010 -0.00755 -3.11533 0.03349 0.00624 -3.12812 3.13708 -0.02448 0.00278 3.12441 -2.27899 0.89409 1.94654 -1.16357 -0.12788 3.04519 -1.16522 2.98219 0.95540 0.92226 -1.21352 3.04287 3.04225 0.90646 -1.12032 -0.00048 -3.13905 3.13386 -0.00471 -1.17389 0.92115 2.94005 0.94476 3.03980 -1.22448 2.99376 -1.19438 0.82452 0.00310 3.13774 -3.11875 0.01589 -0.00429 -3.13889 3.13429 -0.00032 -3.10934 0.02744 0.00121 3.13799 3.11249 -0.02392 0.00194 -3.13447 -3.10993 1.08046 -1.01199 0.99324 -1.09955 3.09118 -1.02457 -3.11737 1.07336 1.03675 -1.05139 3.13461 3.12260 1.03446 -1.06272 -1.13848 3.05656 0.95938 -0.00368 3.14089 -3.14046 0.00412 -0.00263 -3.14027 3.13375 -0.00389 0.00299 -3.13895 3.14159 -0.00034 0.00015 -3.14111 3.13779 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.009600 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.163013e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 11 8 7 8 10 15 19 20 6 8 9 7 12 14 28 29 30 17 31 32 13 33 34 16 35 15 36 37 18 38 39 40 18 41 21 22 42 23 43 44 24 45 46 25 47 26 48 49 50 51 52 53 54 27 55 27 56 57 1.4681 1.483 1.2578 1.4253 1.4063 1.4702 1.4887 1.4886 1.4885 1.5269 1.5737 1.5388 1.4198 1.4008 1.4063 1.1028 1.1034 1.1035 1.5276 1.1073 1.107 1.5304 1.1075 1.1104 1.4202 1.0951 1.545 1.108 1.107 1.4185 1.0939 1.1036 1.1191 1.4146 1.0951 1.4156 1.4176 1.0958 1.541 1.1205 1.1058 1.5406 1.1054 1.1202 1.4142 1.0979 1.4112 1.0966 1.1063 1.1051 1.104 1.1052 1.1042 1.1064 1.4131 1.0958 1.4154 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 7 7 8 15 15 19 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 5 28 28 29 3 3 3 17 17 31 1 1 1 13 13 33 6 6 16 11 11 11 15 15 36 7 7 18 4 4 4 13 13 39 12 12 18 10 10 21 14 14 16 4 4 4 23 23 43 4 4 4 24 24 45 17 17 25 17 17 26 19 19 19 49 49 50 20 20 20 52 52 53 21 21 27 22 22 27 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 11 8 10 10 19 20 20 6 8 9 8 9 9 7 12 12 6 14 14 3 5 5 28 29 30 29 30 30 17 31 32 31 32 32 13 33 34 33 34 34 16 35 35 15 36 37 36 37 37 18 38 38 13 39 40 39 40 40 18 41 41 21 22 22 16 42 42 23 43 44 43 44 44 24 45 46 45 46 46 25 47 47 26 48 48 49 50 51 50 51 51 52 53 54 53 54 54 27 55 55 27 56 56 26 57 57 115.3075 111.1748 125.8974 122.9098 112.297 112.5037 112.4354 115.0593 111.9559 104.6438 102.0563 113.8626 109.3788 109.3871 130.4727 120.132 109.6437 128.4533 121.9017 125.108 127.2082 107.6706 108.9621 111.1849 109.3121 109.2351 109.2638 108.858 114.218 105.0403 109.1942 110.1159 110.0768 107.9208 106.8278 109.8471 109.5673 110.7544 110.1377 109.6625 118.9687 120.354 120.676 113.1977 108.327 108.6835 110.075 109.1979 107.1737 117.4866 121.7754 120.7281 112.9004 108.6695 111.2222 107.8112 109.2034 106.7921 120.2721 119.9302 119.7975 120.4823 120.4439 119.0495 121.2373 119.1383 119.6232 113.0472 111.2665 107.8096 109.8341 108.4279 106.1598 112.8746 107.8691 111.1962 108.4972 109.7719 106.3672 120.6144 119.6384 119.7466 120.4701 119.4472 120.082 110.51 111.9759 110.0436 107.5707 108.8101 107.8221 111.6394 109.7917 110.4795 107.9243 107.9963 108.9262 120.0238 119.918 120.0579 120.2064 119.857 119.9362 119.6354 120.1831 120.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 19 19 19 20 20 20 15 15 15 20 20 20 15 15 15 19 19 19 1 1 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 5 5 12 12 5 5 7 7 3 3 6 6 3 3 31 31 32 32 1 1 1 33 33 33 34 34 34 6 6 35 35 11 11 11 36 36 36 37 37 37 7 7 38 38 12 12 41 41 10 10 22 22 10 10 21 21 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 17 17 47 47 17 17 48 48 21 21 55 55 22 22 56 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 5 5 5 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 8 9 13 33 34 6 14 6 14 2 5 2 5 17 31 32 17 31 32 13 39 40 13 39 40 23 43 44 23 43 44 24 45 46 24 45 46 7 12 7 12 7 12 2 3 2 3 2 3 28 29 30 28 29 30 28 29 30 3 14 3 14 16 35 16 35 18 38 18 38 21 22 21 22 21 22 15 36 37 15 36 37 15 36 37 18 41 18 41 4 39 40 4 39 40 4 39 40 16 42 16 42 14 42 14 42 25 47 25 47 26 48 26 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 27 55 27 55 27 56 27 56 26 57 26 57 25 57 25 -56.6877 59.2312 177.5976 -168.615 71.2021 -49.3253 -0.8016 179.6095 177.6846 -1.9043 -179.0582 2.1849 2.4025 -176.3544 69.1679 -170.0786 -54.553 -112.5136 8.24 123.7655 -79.0025 161.4445 44.1644 152.9462 33.3931 -83.887 155.2452 -80.6117 35.4107 -76.6674 47.4757 163.4981 -76.6394 163.5055 47.2367 155.3821 35.527 -80.7418 123.6066 -57.4516 2.1456 -178.9126 -115.5964 63.3454 55.1128 -126.1641 178.6914 -2.5855 -60.4022 118.3209 -60.4284 179.1232 58.9156 173.11 52.6616 -67.546 59.6751 -60.7733 179.0191 -0.9951 178.6257 179.9357 -0.4435 -178.4884 1.9206 0.3574 -179.2335 179.718 -1.4184 0.1741 179.0376 -130.3727 51.4391 111.7378 -66.4505 -7.1278 174.6839 -66.7512 170.8811 54.754 52.8478 -69.5199 174.3531 174.3289 51.9613 -64.1658 -0.0217 -179.8547 179.5678 -0.2651 -67.2389 52.8081 168.4807 54.1499 174.1969 -70.1305 171.5455 -68.4075 47.265 0.1689 179.7773 -178.7072 0.9012 -0.247 -179.8535 179.5862 -0.0203 -178.1649 1.5595 0.0484 179.7727 178.3381 -1.3456 0.1242 -179.5596 -178.1017 61.996 -57.9079 56.9748 -62.9275 177.1686 -58.6225 -178.5248 61.5713 59.4303 -60.216 179.6272 178.9233 59.277 -60.8798 -65.2268 175.1268 54.9701 -0.1958 179.9649 -179.9198 0.2409 -0.1498 -179.922 179.532 -0.2402 0.1697 -179.8535 180.0088 -0.0144 0.0017 -179.9751 179.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 336.25829999999974 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 0.0830 -1.3666 -3.2258 3.5044 -153.9722 -153.6844 -162.6067 2.1915 3.4079 -5.1819 2.7822 3.0700 -5.8523 2.1915 3.4079 -5.1819 -15.7228 4.1206 -49.7859 -31.9203 4.3485 -7.0106 -19.9133 -8.3643 7.8400 8.8208 -7345.1146 -3492.8718 -2326.4937 34.4181 -86.3345 152.1775 36.4853 32.8122 -101.0667 -1690.8143 -1548.5323 -1003.2990 -57.4870 22.3252 77.8800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:23,24,9,19,20,27,25,26,16,18,13,21,22,12,14,15,11,10,17,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCCC3CC3CC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s1;s6;s11;s7;s4s13;s12;s10;s14s16;s4;s4;s17;s17;s19;s20;s21;s22;s25s26;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454444 0.1160839 0.1047504 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= 323 323 323 323 323 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 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= 24753 NPrTT= 124908 LenC2= 21049 LenP2D= 63580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.69D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 315 317 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.26773259786 -1152.29655357795 -0.028820980091 -1152.62624996922 -0.329696391276 -1152.51901700655 0.107232962669 -1152.79399907953 -0.274982072978 -1152.81760040836 -0.023601328833 -1152.81928407038 -0.001683662020 -1152.81944725485 -0.000163184462 -1152.81946623715 -0.000018982306 -1152.81951419780 -0.000047960650 -1152.81952124037 -0.000007042569 -1152.81951791825 0.000003322117 -1152.81952325259 -0.000005334339 -1152.81952355958 -0.000000306989 -1152.81952356610 -0.000000006521 -1152.81952356672 -0.000000000620 -1152.81952356668 0.000000000039 -1152.81952356677 -0.000000000083 -1152.81952357 18 1.148878810323e+03 -7.932579771513e+03 3.006428000259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 402653184 MDV= 402429731 LenX= 402429731 LenY= 402320390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26389916e-02 -5.37675538e-01 -1.26914670e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028071895 -0.000266959 0.025914314 -0.030682801 -0.001089507 0.040442081 -0.004399695 0.008242249 0.007205672 0.002311862 -0.000240109 -0.003541523 -0.004931513 0.017966040 -0.013970105 0.006866082 0.009603386 -0.001508710 -0.001184743 -0.000565283 0.002138677 0.013708706 0.008140969 -0.034750716 0.004808045 0.000092549 0.008600089 -0.013874147 0.005815131 0.005904260 -0.006498416 -0.037697174 0.005187243 0.003456354 0.002477364 0.004436290 0.004681159 0.008928286 0.015376031 -0.010264882 0.000038922 -0.009833527 -0.012509267 0.000525670 0.006801875 0.005414523 -0.000555010 -0.014374202 0.001181818 0.017706377 -0.003829528 0.008436837 0.001249548 -0.007300371 -0.009194880 0.003831825 -0.017115037 0.000683603 0.018375135 -0.007536847 -0.001526170 -0.007421630 -0.011469273 -0.003642034 -0.003836459 0.014010985 0.001458529 -0.009530391 -0.010073733 0.014128801 0.004230978 0.002978498 0.000683810 -0.006630292 -0.010246873 -0.002336689 -0.005370356 0.010175682 -0.002506180 -0.013183194 -0.000136502 -0.003460520 -0.001994834 0.005265535 -0.002922709 0.002309463 -0.003731153 0.005371972 -0.000784754 -0.003692373 0.000026977 0.002946210 0.005822825 0.002213336 0.002220302 -0.006413132 0.002705879 0.003203941 -0.009284175 -0.011264180 0.003026361 0.001418623 0.006486943 0.000279614 0.004144780 -0.003260740 -0.004027198 -0.004506775 -0.001850882 0.001498905 0.006658883 -0.007693191 -0.001845581 -0.002178901 0.001817963 0.004957790 -0.003254423 0.008103835 -0.011522753 0.007615944 0.004578525 0.000187561 -0.003984097 -0.000782233 -0.000489023 -0.005963672 0.006627247 -0.011755728 0.007534537 -0.005035556 0.002840394 0.007855488 -0.003389217 -0.004571337 -0.006100027 0.008158325 -0.012231611 0.005038732 0.002435708 0.005377681 -0.005289387 0.001146935 0.005697985 0.004068141 -0.003615934 -0.005689039 -0.002637402 0.005735297 0.000260103 -0.003652495 -0.001161667 0.006203432 -0.000316004 0.000057768 0.002139712 0.006090189 -0.006342383 0.002895147 -0.000807815 0.006684440 0.001320843 -0.002975737 0.000037141 -0.003656502 -0.005714767 -0.001967691 -0.002950863 0.005581966 -0.001781990 -0.006684286 -0.000078054 0.040442081 0.009041683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.85305427114 -1152.85372782984 -0.000673558701 -1152.85372641895 0.000001410886 -1152.85373104073 -0.000004621781 -1152.85378425940 -0.000053218669 -1152.85379068206 -0.000006422655 -1152.85378470874 0.000005973316 -1152.85379182020 -0.000007111465 -1152.85379211182 -0.000000291620 -1152.85379211448 -0.000000002656 -1152.85379211457 -0.000000000089 -1152.85379211455 0.000000000018 -1152.85379211 12 1.146930435042e+03 -7.690352917912e+03 2.886460198867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 402653184 MDV= 402429731 LenX= 402429731 LenY= 402320390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.803106 31.546343 31.551616 41.573507 41.579412 29.117112 29.116936 22.044081 22.049771 15.955338 15.958057 15.953464 15.956949 15.958430 15.955390 15.955527 15.955266 15.955551 15.954768 15.951900 15.955756 15.959152 15.956266 15.954388 15.959128 15.954478 15.956035 15.958464 15.955129 15.956604 15.957127 15.956926 2.362820 2.509227 2.091584 1.709408 1.502286 1.561694 1.523766 1.535191 1.567116 1.608345 1.395581 1.666064 1.587788 1.592252 1.538787 1.565919 1.546824 1.561588 1.391521 1.459425 1.577643 1.477234 1.475011 1.428732 1.369273 1.204180 1.202654 1.336205 1.387243 1.245659 1.124849 1.126627 1.227345 1.319033 1.458519 1.170614 1.286682 1.365730 1.090411 1.198992 1.168385 1.170773 1.479897 1.190690 1.735370 1.129047 1.334091 1.187173 1.263168 1.325894 1.226183 1.185358 1.306826 1.331506 1.183265 1.453712 1.377741 1.371722 1.246417 1.285206 1.220431 1.342327 1.303192 1.483658 2.030332 1.181203 1.227307 1.383267 2.047207 2.184655 1.752392 1.689009 1.853532 1.413165 1.430096 1.485930 1.796780 1.426981 1.205070 1.377530 1.575902 1.464977 1.201431 1.158402 1.343041 1.210518 1.390460 1.406301 1.481332 1.325117 1.532419 1.204603 1.154237 1.209734 1.354726 1.229149 1.169496 1.310103 1.240703 1.353122 1.260320 1.166966 1.178532 1.582635 1.515728 1.106472 1.375534 1.266176 1.174038 1.527775 1.459828 1.312233 1.373284 1.347214 1.252788 1.234831 1.283841 1.112992 1.921290 1.270622 1.299524 1.154938 1.374382 1.358553 1.328984 1.230242 1.422032 1.290706 1.492725 1.530757 1.304918 1.371495 1.451877 1.297062 1.725544 1.482846 1.446747 1.461901 1.494038 1.569610 1.916036 1.677031 1.688106 1.589088 1.538042 1.931776 1.676447 1.534480 1.736786 1.596779 1.969012 1.865321 1.722680 1.661695 1.893925 1.916558 1.975757 1.870722 1.865874 1.799901 2.207985 1.741796 1.904416 1.786086 2.349348 2.121601 2.111149 2.138408 1.902789 2.113166 2.131806 1.938521 1.977566 2.029602 1.757285 1.871440 2.207236 2.075803 2.189267 2.110140 1.987781 2.145839 2.105885 1.980487 2.462963 2.144756 1.976156 1.910219 2.039525 2.242051 2.034534 1.976489 1.916381 2.359969 2.255267 3.037049 2.164055 2.695682 2.129293 2.167384 1.974929 2.091327 1.799574 2.531984 2.436933 2.202992 2.634778 2.647808 2.344907 2.410729 2.401290 2.528307 2.454595 2.513834 2.594654 2.549908 2.788339 2.837259 2.914573 2.926369 2.975580 2.999248 2.918388 2.832111 2.938388 2.947778 2.942661 2.940776 2.934428 2.946475 2.902172 3.016904 2.878578 2.935842 2.852059 2.884031 2.766111 2.716154 2.669125 2.858911 2.684450 2.734108 2.699332 2.707682 2.640965 2.755692 2.669217 2.642990 2.631541 2.706033 2.684584 2.591482 2.681272 2.654162 2.756058 2.690109 2.779397 2.802016 2.795395 3.010362 2.881223 2.880145 3.192137 2.849947 2.865488 2.976581 2.835791 2.927187 2.918233 2.939051 2.978279 2.955893 4.010820 4.075765 5.222002 5.296113 57.408708 57.407076 57.403605 57.402635 57.409884 57.408821 57.409167 57.406726 57.411047 57.403940 57.400756 57.396189 57.393276 57.385450 57.386892 57.383233 57.400270 57.399372 57.383045 57.399890 57.393435 57.382720 57.388408 80.072596 80.072598 105.843164 105.841147 1.146930435042D+03 PT19611.800S Thu May 4 18:35:05 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 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 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13227 0.85940 0.93642 0.92787 1.22622 0.96032 1.26877 0.39649 0.12405 0.40835 1.13245 0.85919 0.97185 0.84314 1.26072 1.03435 1.10935 0.37690 0.36339 0.23516 1.15913 0.83092 0.82122 0.71442 0.97839 1.15287 0.98130 0.04821 0.43822 0.02085 1.15940 0.83081 0.83543 0.75843 0.98435 1.06951 0.96989 0.12663 0.22449 0.10251 1.17429 0.81369 0.73457 0.51783 0.85858 0.83879 0.88261 0.08721 -0.03534 -0.00101 1.17423 0.81377 0.75024 0.36009 0.92784 0.81028 0.91293 -0.13868 0.23574 -0.12864 1.17428 0.81379 0.76505 0.29272 0.88713 0.81928 0.91806 -0.02474 0.18262 -0.11148 1.17446 0.81383 0.78561 0.28047 0.91978 0.74355 0.85186 0.13776 0.17560 0.10191 1.17418 0.81421 0.72609 0.70743 0.92859 0.87496 0.93637 0.22142 0.16490 0.23167 1.17417 0.81415 0.72652 0.73346 0.79250 0.92211 0.98327 0.08891 0.11474 0.30291 1.17426 0.81408 0.74031 0.62039 0.92597 0.75324 0.96066 0.12157 -0.03096 0.15385 1.17433 0.81393 0.75438 0.53467 0.94857 0.76005 0.93120 0.17635 0.21820 0.06938 1.17422 0.81411 0.72210 0.64817 0.87016 0.90218 0.91730 0.09458 0.16883 0.23208 1.17425 0.81403 0.74705 0.50645 0.94285 0.80924 0.91578 0.11779 0.25587 0.05914 1.17426 0.81417 0.73147 0.61780 0.90089 0.96027 0.80396 0.11421 0.20075 0.03652 1.17435 0.81413 0.75162 0.52272 0.92727 0.77824 0.92530 0.09038 0.24680 0.03158 1.17434 0.81393 0.75902 0.32907 0.79049 0.89623 0.93074 0.19137 -0.16727 -0.24011 1.17438 0.81408 0.75371 0.54831 0.91505 0.76036 0.94385 -0.02906 0.23869 0.13536 1.17427 0.81421 0.73465 0.58745 0.93745 0.83487 0.88901 0.17722 0.10230 0.06716 1.17427 0.81420 0.73502 0.58741 0.81028 0.90710 0.94230 0.05709 0.10654 0.16959 1.17434 0.81399 0.75413 0.52425 0.78118 0.92482 0.93463 0.22678 0.07429 0.16267 1.17435 0.81400 0.75390 0.54452 0.77094 0.92702 0.94017 0.21309 0.08556 0.18168 1.17420 0.81430 0.72540 0.68280 0.92464 0.92983 0.87470 0.24074 0.24728 0.13366 1.17420 0.81427 0.72486 0.69437 0.92027 0.88675 0.92234 0.22736 0.16023 0.23164 1.17438 0.81410 0.75605 0.50725 0.76848 0.92197 0.93560 0.22016 0.04853 0.10000 1.17438 0.81410 0.75629 0.51007 0.76845 0.92105 0.93565 0.23304 0.02661 0.09931 1.17438 0.81413 0.75588 0.51966 0.77263 0.93680 0.91598 0.22879 0.15273 -0.02863 0.50926 0.23423 0.51206 0.25529 0.51203 0.25715 0.51256 0.23161 0.51701 0.24866 0.51852 0.24456 0.52429 0.25623 0.52025 0.24136 0.51938 0.26322 0.51534 0.25832 0.52240 0.24138 0.51927 0.23007 0.52201 0.29226 0.52009 0.24829 0.52015 0.25016 0.52069 0.29543 0.52428 0.25512 0.52316 0.25395 0.52104 0.30095 0.52300 0.25302 0.51725 0.21230 0.51499 0.27201 0.51821 0.26060 0.51114 0.24910 0.51755 0.25489 0.51450 0.24896 0.51511 0.26938 0.52087 0.24762 0.52040 0.24513 0.52050 0.24449 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240163 -0.186498 -0.145551 -0.061465 0.128776 0.282210 0.283290 0.015176 -0.779820 -0.652752 -0.233375 -0.381074 -0.543724 -0.342444 -0.354293 -0.262387 0.522191 -0.254726 -0.318586 -0.303802 -0.371064 -0.405224 -0.747554 -0.756276 -0.246511 -0.238964 -0.242354 0.256516 0.232651 0.230817 0.255829 0.234335 0.236923 0.219479 0.238383 0.217401 0.226341 0.236217 0.250655 0.185728 0.231621 0.229694 0.183875 0.220601 0.222890 0.178014 0.223980 0.270446 0.213004 0.221197 0.239760 0.227561 0.236541 0.215511 0.231511 0.234473 0.235010 0.00000 -9.97158 -9.95304 -9.94802 -9.92882 -9.92370 -9.91345 -9.91343 -9.91313 -9.91308 -9.91301 -9.91222 -9.91219 -9.91183 -9.91163 -9.91109 -9.90990 -9.90719 -9.90627 -9.88791 -9.88729 -9.87786 -9.87617 -0.96389 -0.92637 -0.88879 -0.82550 -0.78858 -0.77620 -0.73655 -0.70857 -0.69113 -0.68117 -0.67959 -0.67766 -0.66482 -0.64346 -0.63965 -0.59254 -0.59095 -0.56186 -0.55291 -0.55238 -0.53786 -0.53560 -0.52251 -0.51007 -0.49035 -0.47481 -0.46498 -0.45216 -0.43823 -0.42820 -0.41883 -0.41771 -0.41402 -0.41132 -0.40735 -0.40074 -0.39495 -0.38982 -0.38500 -0.38256 -0.37891 -0.37329 -0.36983 -0.36485 -0.35657 -0.34782 -0.33970 -0.33630 -0.33488 -0.32957 -0.32800 -0.32356 -0.32051 -0.31767 -0.31567 -0.31067 -0.30723 -0.30451 -0.30242 -0.29944 -0.29651 -0.27918 -0.27699 -0.26878 -0.26324 -0.23294 -0.23157 -0.22859 -0.22281 -0.19813 -0.19333 -0.15309 -0.06327 -0.04656 -0.04377 -0.04221 -0.01426 0.06391 0.07030 0.07395 0.08051 0.09048 0.09258 0.09422 0.09579 0.10098 0.10590 0.11022 0.11393 0.11663 0.11956 0.12076 0.12630 0.12897 0.13230 0.13515 0.13621 0.13871 0.14045 0.14537 0.15077 0.15640 0.15970 0.16489 0.16880 0.16949 0.17234 0.17398 0.17658 0.18307 0.18468 0.18662 0.18898 0.19375 0.19680 0.19793 0.19996 0.20735 0.20983 0.21475 0.21651 0.22068 0.22559 0.22726 0.23313 0.23607 0.24474 0.24756 0.24956 0.25702 0.25945 0.26127 0.27069 0.27382 0.28067 0.28638 0.28860 0.29510 0.29907 0.29998 0.30852 0.31021 0.31634 0.32133 0.32731 0.33409 0.33554 0.33819 0.34203 0.34820 0.35327 0.35669 0.36165 0.36283 0.36910 0.37244 0.37548 0.37827 0.38389 0.38964 0.39303 0.39849 0.39917 0.40294 0.40439 0.41210 0.41523 0.41779 0.42460 0.42790 0.43095 0.43438 0.44630 0.45616 0.45865 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13241 0.85931 0.94385 0.93891 1.18347 0.95136 1.26735 0.39233 0.16121 0.43867 1.13252 0.85914 0.97560 0.85435 1.27104 1.02797 1.07653 0.40319 0.37424 0.24046 1.15919 0.83094 0.82072 0.73128 0.96528 1.14913 0.97116 0.07485 0.44265 0.06611 1.15942 0.83089 0.82938 0.76857 1.06674 0.91381 1.02140 0.25736 0.06855 0.19772 1.17442 0.81371 0.73084 0.57860 0.82606 0.82348 0.87540 0.09587 -0.00732 -0.00477 1.17429 0.81384 0.74781 0.40908 0.91252 0.80543 0.90363 -0.15077 0.22807 -0.12412 1.17435 0.81385 0.76316 0.34837 0.89474 0.80867 0.88477 -0.05624 0.20265 -0.09517 1.17456 0.81391 0.78743 0.29554 0.90086 0.72972 0.84408 0.12883 0.18654 0.08233 1.17423 0.81421 0.72683 0.70946 0.91921 0.86654 0.93102 0.21084 0.15889 0.22291 1.17424 0.81417 0.72675 0.72179 0.76145 0.91690 0.98644 0.08724 0.14773 0.24579 1.17441 0.81410 0.74461 0.63342 0.93017 0.70843 0.94527 0.12665 0.00587 0.15315 1.17437 0.81397 0.75196 0.56331 0.94675 0.75356 0.91736 0.19288 0.23055 0.04433 1.17429 0.81414 0.72673 0.62827 0.86152 0.89939 0.90506 0.07409 0.15881 0.17933 1.17432 0.81406 0.74738 0.53793 0.94188 0.79333 0.89963 0.14668 0.25018 0.03285 1.17434 0.81421 0.73167 0.63580 0.88068 0.93609 0.80963 0.11034 0.19419 0.07517 1.17439 0.81416 0.75155 0.53289 0.91897 0.77138 0.91980 0.05394 0.25551 0.06824 1.17441 0.81400 0.75744 0.37775 0.85030 0.89606 0.83517 -0.02158 -0.19970 -0.00292 1.17442 0.81412 0.75485 0.55119 0.91030 0.75226 0.93558 -0.03024 0.24242 0.12229 1.17436 0.81425 0.73386 0.61454 0.93591 0.78766 0.89718 0.18629 0.05560 0.11464 1.17436 0.81424 0.73399 0.61488 0.82338 0.88138 0.91574 0.11662 0.08192 0.16012 1.17439 0.81406 0.75102 0.55825 0.84711 0.93192 0.83434 0.17152 0.18321 0.18555 1.17438 0.81401 0.75240 0.55689 0.85660 0.91334 0.84425 0.21070 0.00836 0.21799 1.17426 0.81434 0.72721 0.67611 0.92199 0.90824 0.87299 0.23740 0.20424 0.14048 1.17426 0.81433 0.72626 0.68739 0.91861 0.87291 0.91348 0.19957 0.14090 0.22831 1.17442 0.81415 0.75587 0.52236 0.85099 0.91184 0.84021 0.19439 -0.04652 0.20187 1.17442 0.81413 0.75579 0.52669 0.83854 0.93540 0.82923 0.11032 0.11835 0.12475 1.17442 0.81417 0.75568 0.53544 0.83984 0.93114 0.83056 0.12651 0.09726 0.13676 0.50621 0.23678 0.50916 0.26790 0.50843 0.26301 0.50328 0.23282 0.51257 0.25409 0.51039 0.26109 0.51828 0.29147 0.51464 0.23310 0.51276 0.30040 0.50964 0.27124 0.51433 0.23057 0.51518 0.25860 0.51349 0.29426 0.51568 0.25419 0.51565 0.25865 0.51244 0.30216 0.51854 0.27856 0.51827 0.28137 0.51275 0.30082 0.51606 0.25245 0.51505 0.24726 0.50967 0.28558 0.51244 0.27957 0.50911 0.26517 0.51151 0.27151 0.51013 0.26441 0.50980 0.28888 0.51599 0.25645 0.51584 0.25640 0.51567 0.25404 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268862 -0.215037 -0.211312 -0.113845 0.093717 0.280215 0.260850 0.056192 -0.734138 -0.582491 -0.236082 -0.389022 -0.421625 -0.338232 -0.362115 -0.260836 0.519071 -0.227203 -0.314286 -0.316618 -0.451369 -0.348925 -0.677270 -0.676011 -0.219584 -0.227607 -0.241791 0.257009 0.222931 0.228566 0.263896 0.233346 0.228511 0.190241 0.252257 0.186840 0.219122 0.255101 0.226218 0.192254 0.230132 0.225695 0.185401 0.202900 0.200363 0.186427 0.231490 0.237689 0.204750 0.207988 0.225722 0.216976 0.225465 0.201315 0.227558 0.227762 0.230294 0.00000 -2.70230930e-02 -3.63711298e-01 -1.33727326e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0687 -0.9245 -3.3990 3.5232 -146.9641 -152.7243 -168.0799 -1.6727 9.4612 -6.5745 8.9587 3.1985 -12.1571 -1.6727 9.4612 -6.5745 -30.0356 -13.8363 -47.2234 -19.8759 5.6323 -49.9690 -0.2954 -1.3248 12.0361 -3.3194 -9188.8147 -3819.2157 -2417.1013 528.8896 -263.2727 623.6255 142.0040 -440.3391 -18.4892 -2082.7722 -1915.1055 -1070.5552 49.4249 -121.7630 220.8674 0 -1152.8537921 7.706E-9 2.431E-5 6.6605512,2.3779865,-9.0385377,-1.2435967,7.0341951,-4.888013 C01 [X(C23H30N2O2)] -0.0270231 -0.3637113 -1.3372733 @ -0.000030301 -0.000051988 0.000014905 -0.000000261 -0.000009715 0.000015438 -0.000035949 -0.000094320 0.000075760 -0.000063976 0.000016416 -0.000048667 0.000066247 -0.000047329 -0.000052303 -0.000053624 -0.000001383 0.000018547 0.000018836 0.000090248 0.000007197 -0.000034751 0.000009121 -0.000009226 -0.000002121 -0.000007898 0.000000381 0.000057483 0.000069469 -0.000015764 0.000017262 0.000098837 -0.000000104 0.000025807 0.000004992 -0.000002694 0.000027766 -0.000016295 -0.000000144 -0.000007899 -0.000012660 -0.000001818 -0.000006372 0.000009922 0.000029527 -0.000008211 0.000002525 0.000009255 0.000010264 -0.000058147 0.000072710 -0.000001622 0.000005341 -0.000000342 0.000012509 -0.000083908 0.000009894 0.000060446 0.000023568 -0.000012266 -0.000007060 0.000002819 -0.000024635 0.000011704 0.000022956 -0.000010751 -0.000005688 -0.000002325 0.000003933 -0.000007205 -0.000002357 -0.000003174 -0.000011737 0.000012133 0.000008551 -0.000012551 -0.000001129 -0.000023631 0.000012858 -0.000011216 -0.000002082 -0.000005238 -0.000003861 0.000006013 -0.000004240 0.000005160 0.000012137 -0.000009621 0.000005482 0.000001169 0.000002950 -0.000008028 -0.000013401 -0.000003068 -0.000014431 -0.000028983 -0.000008122 -0.000007523 -0.000002576 -0.000019644 -0.000013159 -0.000012296 -0.000005597 -0.000001231 0.000000047 0.000000744 0.000001620 0.000001194 0.000001722 -0.000007034 -0.000000972 -0.000003861 -0.000004865 -0.000000045 0.000003272 0.000019106 -0.000004497 0.000016015 0.000010154 0.000001524 -0.000000938 0.000004620 0.000001821 -0.000000468 0.000003477 0.000002847 -0.000014641 0.000011510 -0.000009196 0.000002408 0.000009008 -0.000006224 0.000015706 -0.000005385 0.000004896 -0.000016696 -0.000001408 -0.000004373 0.000000547 0.000000707 -0.000000391 0.000014377 0.000001373 -0.000014472 0.000003179 0.000005624 -0.000014782 -0.000000765 0.000018630 0.000001303 0.000007047 -0.000003075 -0.000003461 -0.000004273 0.000003148 0.000028077 -0.000002464 -0.000002504 0.000000039 -0.000006167 0.000006390 0.000002376 0.000000031 -0.000002071 -0.000002079 0.000004646 -0.000001198 0.000000693 0.000001303 0.000002088 -0.000004886 336.25829999999974 AuxInfo=1/0/N:23,24,9,19,20,27,25,26,16,18,13,21,22,12,14,15,11,10,17,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCCC3CC3CC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s1;s6;s11;s7;s4s13;s12;s10;s14s16;s4;s4;s17;s17;s19;s20;s21;s22;s25s26;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000037011 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:23,24,9,19,20,27,25,26,16,18,13,21,22,12,14,15,11,10,17,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCCC3CC3CC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s1;s6;s11;s7;s4s13;s12;s10;s14s16;s4;s4;s17;s17;s19;s20;s21;s22;s25s26;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14121.inp" -scrdir="/scratch/" chk=000037011-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 000037011 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000184 0.000058 0.072837 0.022864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.1084956548 330 768 330 99 99 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 C23H30N2O2 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 0 336.25829999999974 AuxInfo=1/0/N:23,24,9,19,20,27,25,26,16,18,13,21,22,12,14,15,11,10,17,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCCC3CC3CC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s1;s6;s11;s7;s4s13;s12;s10;s14s16;s4;s4;s17;s17;s19;s20;s21;s22;s25s26;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454444 0.1160839 0.1047504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 21049 LenP2D= 63580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.69D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 315 316 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.32822037965 -1152.28227192724 0.045948452411 -1152.64136704441 -0.359095117173 -1152.59801892447 0.043348119938 -1152.80230488181 -0.204285957338 -1152.85180077469 -0.049495892878 -1152.85344108582 -0.001640311130 -1152.85372155919 -0.000280473376 -1152.85373896211 -0.000017402915 -1152.85374321746 -0.000004255348 -1152.85374871543 -0.000005497972 -1152.85374626186 0.000002453572 -1152.85375255147 -0.000006289609 -1152.85375282135 -0.000000269886 -1152.85375283850 -0.000000017146 -1152.85375283874 -0.000000000245 -1152.85375283875 -0.000000000004 -1152.85375283888 -0.000000000136 -1152.85375284 18 1.146930489432e+03 -7.690353261619e+03 2.886460523693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 402653184 MDV= 402429179 LenX= 402429179 LenY= 402319838 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= 402652280 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= 730000000 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= 2.29D-14 1.00D-09 XBig12= 4.77D+02 9.27D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.44D+02 1.92D+00. 171 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 5.16D-01 5.89D-02. 171 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 2.69D-04 7.30D-04. 96 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.99D-08 1.39D-05. 8 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.54D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 1.94D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 791 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.785 -18.367 245.515 -16.444 0.595 254.615 474.823 -32.866 407.932 -49.266 4.298 513.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15282.400S Thu May 4 19:39:06 2017 -18.76083 -18.74797 -14.05055 -13.97744 -10.00136 -9.97158 -9.95304 -9.94802 -9.92881 -9.92371 -9.91345 -9.91344 -9.91314 -9.91308 -9.91300 -9.91224 -9.91219 -9.91184 -9.91162 -9.91109 -9.90992 -9.90717 -9.90626 -9.88792 -9.88727 -9.87786 -9.87618 -0.96389 -0.92636 -0.88878 -0.82549 -0.78858 -0.77620 -0.73654 -0.70857 -0.69112 -0.68117 -0.67960 -0.67766 -0.66482 -0.64346 -0.63965 -0.59254 -0.59094 -0.56186 -0.55291 -0.55239 -0.53786 -0.53560 -0.52250 -0.51007 -0.49035 -0.47481 -0.46498 -0.45215 -0.43823 -0.42820 -0.41883 -0.41770 -0.41402 -0.41132 -0.40735 -0.40073 -0.39495 -0.38982 -0.38500 -0.38255 -0.37891 -0.37330 -0.36983 -0.36485 -0.35657 -0.34782 -0.33970 -0.33630 -0.33488 -0.32957 -0.32800 -0.32356 -0.32051 -0.31767 -0.31566 -0.31068 -0.30723 -0.30451 -0.30242 -0.29944 -0.29651 -0.27917 -0.27699 -0.26877 -0.26324 -0.23294 -0.23157 -0.22860 -0.22281 -0.19812 -0.19332 -0.15309 -0.06326 -0.04658 -0.04378 -0.04221 -0.01426 0.06391 0.07028 0.07395 0.08051 0.09048 0.09257 0.09422 0.09578 0.10098 0.10590 0.11022 0.11394 0.11664 0.11955 0.12076 0.12628 0.12898 0.13229 0.13515 0.13621 0.13869 0.14044 0.14537 0.15076 0.15638 0.15970 0.16489 0.16881 0.16945 0.17233 0.17398 0.17658 0.18306 0.18468 0.18662 0.18897 0.19375 0.19678 0.19794 0.19995 0.20726 0.20983 0.21475 0.21649 0.22065 0.22559 0.22725 0.23314 0.23607 0.24474 0.24756 0.24954 0.25701 0.25942 0.26124 0.27070 0.27380 0.28066 0.28638 0.28859 0.29510 0.29906 0.29998 0.30852 0.31022 0.31632 0.32133 0.32731 0.33407 0.33551 0.33815 0.34203 0.34821 0.35328 0.35668 0.36165 0.36280 0.36910 0.37244 0.37547 0.37828 0.38390 0.38961 0.39305 0.39845 0.39918 0.40293 0.40440 0.41209 0.41522 0.41778 0.42460 0.42789 0.43096 0.43440 0.44629 0.45619 0.45865 0.46397 0.46827 0.46989 0.47474 0.47889 0.48894 0.49174 0.49646 0.50517 0.50927 0.51264 0.51989 0.52396 0.53354 0.54515 0.55359 0.57002 0.59587 0.60081 0.60446 0.62167 0.62580 0.63123 0.64359 0.65469 0.66241 0.67049 0.67202 0.69379 0.70592 0.71708 0.71874 0.72558 0.77218 0.77408 0.79966 0.80544 0.82239 0.83649 0.85027 0.85733 0.86879 0.89032 0.89992 0.90502 0.90775 0.91301 0.91506 0.92419 0.93245 0.94875 0.95809 0.96813 0.97546 0.98192 0.99069 0.99811 1.00752 1.01254 1.02545 1.03371 1.04044 1.06414 1.06771 1.07846 1.08523 1.08827 1.10198 1.10965 1.11902 1.12112 1.12547 1.12997 1.13231 1.15617 1.16216 1.16967 1.17392 1.18090 1.19307 1.21345 1.21962 1.25463 1.26224 1.27802 1.28967 1.29719 1.32809 1.33777 1.36073 1.36361 1.37852 1.39403 1.41963 1.42381 1.48933 1.50161 1.54119 1.58492 1.75755 1.80621 22.30049 22.32701 22.48491 22.50166 22.52433 22.53454 22.54101 22.55315 22.56639 22.59179 22.60973 22.61784 22.63444 22.65113 22.65421 22.65775 22.67616 22.68024 22.68520 22.69127 22.72010 22.77572 22.80311 31.54636 31.55163 41.57352 41.57941 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268825 -0.215130 -0.211417 -0.113845 0.093499 0.280415 0.260874 0.056605 -0.734183 -0.582470 -0.236371 -0.389128 -0.421386 -0.338222 -0.361999 -0.260856 0.518939 -0.227142 -0.314470 -0.316554 -0.451439 -0.349076 -0.677159 -0.676006 -0.219602 -0.227623 -0.241765 0.257038 0.222947 0.228556 0.263889 0.233356 0.228531 0.190291 0.252252 0.186786 0.219079 0.255075 0.226161 0.192225 0.230118 0.225671 0.185401 0.202927 0.200333 0.186461 0.231520 0.237863 0.204740 0.207961 0.225700 0.216975 0.225462 0.201314 0.227574 0.227824 0.230306 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.268825 -0.215130 -0.211417 -0.113845 0.093499 0.280415 0.260874 0.056605 -0.025642 -0.085225 0.182452 -0.136876 -0.015521 -0.083147 0.056386 -0.030738 0.518939 -0.001471 0.073858 0.070240 -0.219919 -0.111213 -0.038759 -0.032255 0.007972 0.000202 -0.011460 0.00000 -1.33675499e-01 4.33771317e-01 1.30974475e+00 2.83785337e+02 -1.83674385e+01 2.45514877e+02 -1.64443246e+01 5.95418824e-01 2.54614866e+02 -9.2237 -0.0003 0.0005 0.0006 1.5998 4.1590 10.2872 19.0833 23.9621 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 3.7211 18.4145 23.7282 31.1887 40.8953 47.1394 53.9334 62.0794 83.7824 95.6475 100.2348 121.6312 136.6440 163.6914 168.5907 185.7438 206.0366 208.2061 214.1229 221.5963 233.2387 247.6714 282.2797 291.9345 295.1017 310.3044 321.6657 339.0204 354.9828 387.5235 404.9590 423.6214 431.8986 457.9754 460.2191 476.2935 486.6133 500.9405 544.6037 563.3035 582.6794 615.9690 625.9030 657.4511 686.9838 699.6869 704.3333 718.0776 747.9710 754.2281 760.2714 780.4249 795.6344 801.8998 807.0327 820.3572 855.4594 858.2556 865.3303 867.5399 885.3762 913.7264 920.5498 940.1004 955.7288 978.9178 979.4883 980.6813 988.8226 990.7443 998.3408 1015.5107 1026.3114 1029.6012 1036.0172 1054.1236 1069.1821 1074.0790 1078.3200 1086.8199 1087.2047 1091.1384 1103.2192 1107.0268 1117.9329 1141.4331 1166.4663 1171.2091 1173.2218 1179.8615 1187.6337 1192.6885 1209.6356 1210.9044 1246.7429 1254.8488 1272.5926 1281.7178 1286.5099 1294.8075 1302.9466 1323.5211 1336.4589 1352.7817 1359.0643 1361.2035 1365.0616 1368.6472 1376.7895 1380.1070 1386.0773 1387.2942 1388.5312 1409.0061 1443.7988 1444.4531 1451.2971 1457.4182 1460.5572 1462.0225 1462.3731 1464.0582 1467.1018 1472.6314 1478.1372 1478.8618 1481.2432 1484.8674 1486.8293 1490.6756 1596.5731 1603.3292 1615.2890 1621.8609 1652.5376 2847.0690 2853.1934 2868.5116 2954.1004 2978.7936 2981.6749 2985.1659 2992.2464 2996.6637 3025.4948 3026.8320 3028.9212 3040.1871 3047.9981 3064.0838 3073.3702 3074.5788 3086.5180 3089.7308 3100.8205 3109.3160 3111.1264 3123.5223 3131.5403 3134.8387 3144.2174 3146.3526 3158.4725 3164.1818 3169.9398 3.8768 4.3568 4.0398 4.4075 4.3924 3.9209 4.0290 4.5093 2.2136 2.1897 3.9915 4.0015 3.9714 2.4077 2.5128 3.1109 1.6903 1.4675 1.4283 1.8032 3.3014 3.6523 2.2373 4.0603 2.2113 2.6978 2.1535 4.0213 2.8559 2.9865 2.8073 3.2535 2.4618 3.3938 2.5371 6.7888 3.8410 2.9058 5.3228 3.9898 3.9391 6.0627 5.0954 4.6867 5.0599 2.8088 2.0786 3.5020 2.0958 3.9125 1.3681 1.6840 1.5205 1.1575 3.1651 2.7972 1.2696 2.3299 1.4862 2.0791 2.5370 2.0211 1.4572 1.4023 2.2512 1.4294 1.3216 2.3933 2.4234 5.1677 1.3907 2.6056 2.2597 2.6065 2.4223 2.5554 2.4301 2.0362 1.9292 1.9601 1.6282 3.3985 2.2585 1.6888 2.0249 2.4016 1.7246 1.1812 1.0550 1.6213 1.1130 1.4822 2.8815 1.6634 2.6498 1.6368 1.4824 1.1404 1.2307 1.2009 1.8058 3.1035 1.4342 1.2944 1.5063 1.3734 1.6898 1.3246 1.2336 1.3326 1.2431 1.2463 4.3506 4.1943 2.1117 1.0917 1.5425 1.2189 1.0522 1.1371 1.2705 1.0609 1.0921 1.0652 1.0600 2.9540 1.0673 2.1828 1.0698 1.0730 6.1607 7.5317 6.0859 7.6660 10.5005 1.0722 1.0721 1.0715 1.0585 1.0351 1.0357 1.0588 1.0616 1.0339 1.0868 1.1015 1.0879 1.1027 1.0971 1.0913 1.0983 1.0981 1.1003 1.1003 1.1003 1.1013 1.0881 1.0860 1.0854 1.0908 1.0902 1.0959 1.0947 1.1014 1.0995 0.0000 0.0009 0.0013 0.0025 0.0043 0.0051 0.0069 0.0102 0.0092 0.0118 0.0236 0.0349 0.0437 0.0380 0.0421 0.0632 0.0423 0.0375 0.0386 0.0522 0.1058 0.1320 0.1050 0.2039 0.1135 0.1531 0.1313 0.2723 0.2120 0.2642 0.2712 0.3440 0.2706 0.4194 0.3166 0.9074 0.5359 0.4296 0.9301 0.7459 0.7880 1.3553 1.1761 1.1936 1.4070 0.8102 0.6075 1.0639 0.6908 1.3113 0.4659 0.6043 0.5671 0.4386 1.2146 1.1091 0.5474 1.0112 0.6557 0.9219 1.1717 0.9942 0.7276 0.7302 1.2116 0.8071 0.7471 1.3561 1.3961 2.9886 0.8167 1.5832 1.4024 1.6280 1.5319 1.6730 1.6367 1.3841 1.3217 1.3641 1.1339 2.3839 1.6196 1.2194 1.4911 1.8435 1.3826 0.9546 0.8556 1.3297 0.9249 1.2423 2.4842 1.4370 2.4267 1.5186 1.4145 1.1038 1.2001 1.1863 1.8063 3.2031 1.5093 1.3956 1.6392 1.4994 1.8552 1.4619 1.3777 1.4955 1.4071 1.4132 4.9421 4.9061 2.5935 1.3420 1.9142 1.5254 1.3225 1.4321 1.6009 1.3398 1.3849 1.3610 1.3645 3.8064 1.3797 2.8356 1.3934 1.4047 9.2524 11.4075 9.3556 11.8808 16.8952 5.1204 5.1422 5.1944 5.4423 5.4115 5.4250 5.5589 5.6000 5.4704 5.8615 5.9456 5.8803 6.0051 6.0050 6.0366 6.1124 6.1162 6.1758 6.1886 6.2333 6.2731 6.2050 6.2426 6.2710 6.3156 6.3499 6.3918 6.4344 6.4972 6.5097 0.0995 0.0226 0.5378 0.2441 0.4987 0.3120 0.5797 0.7150 0.1706 0.1065 0.4690 2.1391 0.1997 1.2128 1.8617 3.3879 0.1312 1.4070 0.6310 1.1716 4.6603 3.6906 5.6308 3.9369 0.9567 2.2748 1.1781 2.7080 2.0951 0.7180 0.2949 7.6860 1.6663 7.7027 2.6034 1.4395 9.6655 7.4313 12.4886 1.1093 4.7265 2.0582 17.2438 5.8298 7.6676 12.1692 41.5814 18.6662 29.9946 1.0772 94.1973 1.0008 14.4720 4.9304 6.8339 1.5665 0.3984 0.0202 3.5452 8.7584 1.0616 1.5646 4.9494 2.9188 51.3123 3.0814 0.7779 39.1217 18.9627 3.0033 2.3023 6.2890 9.4497 1.9369 3.3177 26.4731 9.5656 11.0505 10.4501 1.4812 18.9970 91.1295 17.2968 19.6956 11.0893 11.7887 14.9360 7.4860 0.2371 65.5306 0.4635 34.8082 2.8306 12.4320 3.4631 19.9496 1.2587 3.8133 9.2330 16.9829 30.6470 82.9035 17.6015 6.3333 0.8880 2.1811 3.0289 1.4419 22.2032 4.9617 19.6212 13.8999 1.3600 3.6244 9.7213 8.3130 22.1947 2.8167 9.3866 12.7384 32.0575 11.7533 14.9390 4.4822 4.4913 85.8497 15.7879 18.8499 12.5859 25.7264 0.1085 52.9463 7.0593 122.8470 167.0472 32.8598 74.4580 270.2741 48.4629 30.9922 28.9743 32.7740 33.2714 14.9278 7.5320 21.1187 25.0643 8.0213 29.6958 23.3237 44.6869 78.6501 41.5734 50.1764 20.6613 10.4504 10.0225 2.3908 0.8512 9.4920 10.3414 37.1534 25.2755 22.1108 14.8193 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.07 0.05 0.03 0.02 0.02 -0.01 -0.01 0.01 0.05 -0.03 -0.03 0.01 0.04 0.04 -0.01 0.04 0.04 -0.02 0.01 0.02 0.01 0.02 0.03 0.05 0.05 0.05 -0.01 -0.03 0.00 -0.01 0.06 0.09 -0.01 0.06 0.05 -0.05 0.09 0.06 -0.03 0.00 0.01 -0.03 0.06 -0.04 -0.03 0.05 0.04 -0.04 -0.03 -0.03 -0.04 0.02 0.03 0.07 -0.03 0.04 0.08 -0.08 -0.14 -0.04 -0.04 -0.03 -0.06 -0.02 -0.05 0.16 -0.11 0.10 0.08 -0.10 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