Gaussian 09 GINC-KIMIK2028 CBGUSER 000175494 EM64L-G09RevD.01 21-Sep-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 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2244.inp" -scrdir="/scratch/" chk=000175494.chk nprocshared=4 mem=7500MB #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 000175494 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 26 14 42 15 43 16 45 24 26 9 11 13 20 22 8 10 12 27 11 14 28 10 15 29 30 31 32 33 13 34 35 36 37 16 38 17 39 40 41 18 19 20 21 22 44 23 24 46 47 25 48 25 49 50 51 52 1.4247 0.9725 1.4241 0.9725 1.4236 0.9725 1.3602 1.4271 1.4872 1.484 1.4801 1.3464 1.3527 1.5466 1.5387 1.539 1.0926 1.5466 1.5276 1.1001 1.5442 1.5306 1.0984 1.0961 1.0958 1.0973 1.0979 1.5363 1.0967 1.0964 1.0979 1.0953 1.521 1.0955 1.5079 1.0847 1.0915 1.0949 1.3952 1.3822 1.4108 1.4052 1.3802 1.0835 1.3922 1.3919 1.0829 1.0851 1.3971 1.0886 1.3893 1.0847 1.0953 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 24 9 9 11 20 8 8 8 10 10 12 7 7 7 11 11 14 5 5 5 10 10 15 7 7 7 9 9 30 5 5 5 8 8 32 7 7 7 13 13 34 5 5 5 12 12 36 1 1 1 8 8 16 2 2 2 9 9 17 3 3 3 14 14 40 15 15 18 17 17 20 17 17 22 6 6 18 18 18 24 6 6 19 20 20 25 4 4 21 23 23 24 4 4 4 50 50 51 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 42 43 45 26 11 13 13 22 10 12 27 12 27 27 11 14 28 14 28 28 10 15 29 15 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 8 16 38 16 38 38 9 17 39 17 39 39 14 40 41 40 41 41 18 19 19 20 21 21 22 44 44 18 23 23 24 46 46 19 47 47 25 48 48 21 25 25 24 49 49 50 51 52 51 52 52 107.5116 107.6428 107.0759 117.1093 107.7614 110.9017 108.1842 118.2197 110.3637 107.0838 113.0969 106.4434 110.9905 108.548 108.9652 112.8293 108.3572 111.6922 106.8759 107.8905 111.2083 112.2268 105.3887 111.7922 108.1218 107.7514 109.383 108.0807 110.4933 112.0798 110.1254 106.6357 111.6495 109.0652 109.2013 112.0475 109.6104 105.0299 109.2377 110.1519 110.2738 109.8801 110.0847 107.1935 111.9642 109.1598 111.1848 109.4258 110.3515 104.4709 108.633 108.5359 106.4133 111.2418 111.6149 110.2238 109.3286 109.4691 104.4819 111.8346 108.7172 112.7198 108.7242 106.7523 107.6131 112.7417 111.1775 109.6025 121.8377 117.1418 121.0204 117.6864 121.9827 120.3309 117.1125 123.1623 119.7139 121.8442 120.1001 118.0557 120.3994 124.0197 115.5805 124.1168 115.0483 120.8344 121.6201 119.7242 118.6557 120.2171 120.2033 119.5796 120.0142 116.1156 123.8702 111.525 107.1757 111.5327 107.0009 112.248 107.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 42 42 42 43 43 43 45 45 45 26 26 24 24 24 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 22 22 20 20 10 10 10 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 7 7 7 14 14 14 28 28 28 7 7 7 11 11 11 28 28 28 5 5 5 15 15 15 29 29 29 5 5 5 10 10 10 29 29 29 7 7 7 34 34 34 35 35 35 1 1 1 8 8 8 38 38 38 2 2 9 9 39 39 15 15 19 19 15 15 18 18 17 17 21 21 17 17 20 20 17 17 44 44 6 6 18 18 18 18 46 46 20 20 48 48 4 4 21 21 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 14 14 14 15 15 15 16 16 16 24 24 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 20 20 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 16 38 9 17 39 14 40 41 21 25 50 51 52 10 15 29 10 15 29 8 32 33 8 32 33 12 36 37 12 36 37 18 23 19 47 11 14 28 11 14 28 11 14 28 9 30 31 9 30 31 9 30 31 13 34 35 13 34 35 13 34 35 5 32 33 5 32 33 5 32 33 1 16 38 1 16 38 1 16 38 7 30 31 7 30 31 7 30 31 2 17 39 2 17 39 2 17 39 5 36 37 5 36 37 5 36 37 3 40 41 3 40 41 3 40 41 18 19 18 19 18 19 20 21 20 21 22 44 22 44 6 23 6 23 24 46 24 46 6 47 6 47 25 48 25 48 4 25 4 25 24 49 24 49 23 49 23 49 -178.7148 -57.6291 60.9818 54.2013 177.0243 -62.0186 -179.2372 58.8721 -58.7188 179.9932 -0.0011 -63.1889 -179.9895 63.1928 -64.0816 169.8504 52.8446 54.1545 -71.9135 171.0807 61.1197 -63.2466 -177.5077 -58.8495 176.7842 62.5231 -57.4226 -178.7395 66.5283 60.5567 -60.7601 -175.4924 -0.013 179.9795 -0.0115 179.7317 -55.8726 68.7884 -171.814 59.5918 -175.7473 -56.3497 179.1198 -56.2192 63.1783 53.1694 175.4486 -68.2224 -62.6964 59.5827 175.9118 179.3684 -58.3525 57.9765 -58.3236 -179.1018 62.7841 59.7283 -61.0499 -179.164 179.2647 58.4866 -59.6275 -1.4104 121.2673 -122.5456 -126.7363 -4.0585 112.1286 115.478 -121.8442 -5.6571 179.1108 59.7041 -63.8661 -57.7314 -177.1381 59.2917 59.4436 -59.9631 176.4666 6.2978 -113.554 127.9118 132.6059 12.7541 -105.7801 -108.9476 131.2006 12.6664 -55.5688 -176.971 57.9251 178.6809 57.2787 -67.8252 60.0141 -61.3881 173.5079 -1.0518 120.1116 -125.4681 119.8921 -118.9445 -4.5241 -122.2745 -1.1111 113.3093 61.8648 -179.9662 -56.4266 -178.6707 -60.5017 63.0379 -54.311 63.858 -172.6024 117.4916 -62.5901 -121.1873 58.7309 1.6698 -178.4119 179.9078 -0.0472 -0.0072 -179.9623 -179.9338 1.2935 -0.0149 -178.7876 0.022 -179.9707 179.9778 -0.0149 179.9623 0.1962 0.0084 -179.7577 0.0253 -179.7037 178.8423 -0.8867 -179.984 0.0094 0.0088 -179.9978 -179.9897 0.0046 -0.2046 179.7897 0.004 179.993 -179.9895 -0.0005 179.9835 -0.0046 -0.0108 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18403 LenP2D= 57045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00391 0.00449 0.00486 0.00628 0.00644 0.00797 0.01041 0.01333 0.01345 0.01616 0.02046 0.02094 0.02112 0.02138 0.02153 0.02156 0.02178 0.02182 0.02196 0.02212 0.02230 0.02281 0.02324 0.02336 0.02361 0.02450 0.02594 0.02693 0.03388 0.03640 0.03961 0.04071 0.04181 0.04532 0.04557 0.04581 0.04773 0.04991 0.05014 0.05058 0.05281 0.05640 0.05768 0.05789 0.05940 0.06092 0.06482 0.07272 0.07499 0.07533 0.07674 0.07801 0.08093 0.08167 0.08451 0.08775 0.09111 0.09246 0.09335 0.09876 0.09974 0.10707 0.11030 0.12052 0.13335 0.14288 0.14924 0.15735 0.15911 0.15971 0.15992 0.16000 0.16001 0.16011 0.16044 0.16086 0.16392 0.16842 0.17291 0.18038 0.19060 0.19186 0.21056 0.21956 0.22382 0.22469 0.22811 0.23622 0.24125 0.24494 0.24654 0.24897 0.24984 0.25214 0.25690 0.26408 0.27024 0.27410 0.28506 0.29426 0.30198 0.31122 0.31417 0.32208 0.32599 0.33532 0.33674 0.33695 0.33848 0.33931 0.33985 0.34002 0.34092 0.34120 0.34153 0.34187 0.34211 0.34228 0.34233 0.34313 0.34340 0.34526 0.34669 0.34972 0.35081 0.35394 0.35516 0.35627 0.36035 0.36163 0.38888 0.39838 0.41800 0.42145 0.42520 0.42855 0.44966 0.45268 0.45891 0.46905 0.47144 0.48144 0.48729 0.52391 0.52842 0.53120 0.53739 0.54974 0.57614 RFO step: Lambda=-1.28675721D-07. 1 2 0.00093595 0.00000045 0.00000040 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.78184 1.87983 2.76451 1.91526 2.79393 1.86725 2.65633 2.76880 2.85285 2.82907 2.83566 2.62630 2.54582 2.94886 2.94308 2.93748 2.08922 2.98120 2.90760 2.09475 2.94458 2.95809 2.09306 2.09046 2.08826 2.08409 2.08503 2.96583 2.09031 2.09105 2.08640 2.08565 2.90245 2.10392 2.87729 2.09929 2.09412 2.09823 2.73406 2.64331 2.75070 2.69967 2.69947 2.06675 2.70081 2.64763 2.06648 2.07225 2.63671 2.06792 2.70789 2.06718 2.09265 2.07858 2.09224 1.85363 1.79551 1.92842 2.05796 1.89224 1.93806 1.90253 2.04141 1.94437 1.88367 1.92838 1.88120 1.91720 1.90782 1.87693 1.99639 1.89105 1.93485 1.90234 1.86041 1.93011 1.87756 1.83304 2.03928 1.92089 1.85034 1.88181 1.89844 1.95207 1.94707 1.92717 1.85799 1.93642 1.90376 1.88523 1.92586 1.93711 1.87375 1.88346 1.91755 1.91915 1.93373 1.93686 1.87341 1.93452 1.87475 1.89135 1.94531 1.94702 1.86774 1.85260 1.90037 1.90461 1.99391 1.92860 1.88228 1.85758 1.91269 1.91108 1.95102 1.90783 1.92235 1.82479 1.92983 1.93188 1.93815 1.91886 1.91870 2.14872 2.07446 2.05992 2.04751 2.16956 2.06602 2.10184 2.07852 2.10239 2.15423 2.04915 2.07978 2.11112 2.11976 2.05196 2.16093 2.02728 2.09498 2.12064 2.04333 2.11920 2.01675 2.15881 2.10762 2.08109 2.09168 2.11038 1.94615 1.83239 1.94462 1.91253 1.91357 1.91287 -2.95064 -0.79651 1.25390 0.47218 2.58475 -1.58809 -3.04999 1.14599 -0.98456 -3.11044 0.02908 -1.08674 3.12684 1.05761 -1.20828 2.82906 0.86338 0.88138 -1.36446 2.95304 0.98264 -1.14240 3.10945 -1.12913 3.02902 0.99769 -1.10765 3.04656 1.03431 0.97586 -1.15311 3.11783 0.01508 -3.11872 -0.01736 3.12536 -1.07689 1.08020 -3.13075 0.98504 -3.14106 -1.06882 3.07010 -1.05600 1.01624 0.87332 2.98736 -1.24863 -1.19009 0.92395 2.97114 3.01594 -1.15320 0.89399 -1.13444 3.03865 0.98043 0.96759 -1.14251 3.08245 3.05072 0.94061 -1.11761 0.11845 2.23051 -1.97775 -2.07574 0.03631 2.11124 2.16497 -2.00616 0.06877 3.09829 1.00403 -1.12207 -1.05924 3.12969 1.00358 1.00881 -1.08545 3.07163 0.24223 -1.84118 2.37958 2.39732 0.31391 -1.74852 -1.77524 2.42453 0.36211 -0.74996 -2.83779 1.31245 -2.93177 1.26359 -0.86936 1.20400 -0.88383 -3.01678 0.13914 2.22630 -1.97020 2.23910 -1.95692 0.12977 -1.96466 0.12250 2.20919 0.93054 3.01214 -1.14373 2.99785 -1.20375 0.92358 -1.13399 0.94761 3.07493 2.53488 -0.62091 -1.69323 1.43417 0.43137 -2.72442 3.09707 -0.05879 -0.03044 3.09689 -3.09875 0.07427 0.02937 -3.08079 0.00873 -3.14078 -3.11947 0.01420 -3.13561 -0.02263 -0.00842 3.10456 -0.00507 3.13535 3.10466 -0.03810 3.12530 -0.00950 -0.00884 3.13954 3.13654 -0.00303 0.02248 -3.11709 -0.00262 -3.13535 3.13189 -0.00084 -3.13068 0.00195 0.00872 3.14136 -0.00001 0.00001 -0.00008 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00004 0.00006 -0.00003 -0.00010 0.00001 -0.00014 0.00038 0.00004 -0.00024 0.00012 -0.00010 -0.00007 0.00004 -0.00001 0.00001 -0.00001 -0.00011 0.00010 -0.00006 0.00002 0.00005 -0.00006 0.00007 0.00002 -0.00010 0.00004 0.00004 0.00007 -0.00010 0.00002 -0.00002 -0.00004 0.00007 0.00011 0.00004 0.00006 -0.00016 0.00000 -0.00004 -0.00020 -0.00027 0.00008 0.00032 -0.00008 0.00015 0.00003 0.00000 0.00007 -0.00008 -0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00006 -0.00003 0.00006 -0.00005 -0.00001 0.00006 -0.00007 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00009 0.00007 0.00002 -0.00003 0.00000 -0.00003 0.00013 -0.00010 0.00000 0.00002 0.00004 -0.00001 -0.00008 0.00004 0.00076 0.00066 0.00066 0.00033 0.00044 0.00050 0.00240 0.00247 0.00245 0.00059 0.00073 -0.00073 -0.00073 -0.00081 -0.00014 -0.00056 -0.00022 -0.00024 -0.00066 -0.00032 -0.00001 0.00015 0.00009 0.00002 0.00017 0.00011 0.00009 0.00014 0.00010 -0.00004 0.00001 -0.00003 0.00002 -0.00007 0.00017 0.00013 -0.00002 -0.00008 -0.00009 0.00004 -0.00001 -0.00003 0.00007 0.00001 0.00000 -0.00010 -0.00004 -0.00012 -0.00013 -0.00007 -0.00016 -0.00017 -0.00011 -0.00019 -0.00008 0.00003 -0.00007 -0.00006 0.00005 -0.00005 -0.00008 0.00004 -0.00006 0.00004 -0.00014 -0.00010 0.00005 -0.00013 -0.00008 0.00007 -0.00011 -0.00006 0.00012 0.00009 0.00026 0.00008 0.00005 0.00022 0.00011 0.00008 0.00025 0.00019 0.00022 0.00018 0.00041 0.00044 0.00040 0.00039 0.00042 0.00038 -0.00005 0.00024 -0.00011 -0.00019 0.00009 -0.00026 -0.00031 -0.00003 -0.00037 0.00005 -0.00005 0.00000 0.00003 -0.00006 -0.00002 0.00004 -0.00005 -0.00001 -0.00060 -0.00061 -0.00069 -0.00053 -0.00055 -0.00063 -0.00067 -0.00069 -0.00077 0.00004 0.00011 -0.00020 -0.00012 0.00002 0.00009 0.00017 0.00008 0.00009 0.00000 0.00000 0.00000 0.00008 0.00007 -0.00015 -0.00006 -0.00006 0.00003 0.00000 0.00019 -0.00009 0.00009 -0.00022 -0.00018 -0.00021 -0.00018 0.00012 0.00001 0.00004 -0.00007 0.00023 0.00009 0.00005 -0.00009 -0.00005 -0.00007 0.00007 0.00005 -0.00017 -0.00015 -0.00002 0.00000 2.78172 1.87986 2.76427 1.91532 2.79391 1.86724 2.65634 2.76877 2.85314 2.82914 2.83566 2.62630 2.54578 2.94884 2.94301 2.93744 2.08921 2.98128 2.90763 2.09477 2.94441 2.95835 2.09310 2.09042 2.08822 2.08406 2.08499 2.96583 2.09029 2.09103 2.08639 2.08565 2.90255 2.10391 2.87717 2.09938 2.09412 2.09821 2.73408 2.64331 2.75070 2.69962 2.69947 2.06672 2.70080 2.64760 2.06648 2.07225 2.63666 2.06792 2.70792 2.06718 2.09265 2.07856 2.09224 1.85363 1.79500 1.92846 2.05799 1.89213 1.93812 1.90247 2.04139 1.94436 1.88368 1.92836 1.88126 1.91715 1.90785 1.87691 1.99641 1.89107 1.93480 1.90240 1.86038 1.93001 1.87756 1.83290 2.03966 1.92093 1.85010 1.88193 1.89834 1.95201 1.94711 1.92716 1.85800 1.93642 1.90365 1.88532 1.92580 1.93714 1.87381 1.88340 1.91762 1.91916 1.93364 1.93690 1.87344 1.93460 1.87464 1.89137 1.94529 1.94698 1.86781 1.85271 1.90041 1.90467 1.99376 1.92860 1.88223 1.85737 1.91242 1.91116 1.95134 1.90775 1.92250 1.82482 1.92984 1.93195 1.93807 1.91886 1.91869 2.14876 2.07446 2.05989 2.04748 2.16963 2.06600 2.10190 2.07847 2.10238 2.15429 2.04908 2.07979 2.11115 2.11972 2.05199 2.16090 2.02732 2.09496 2.12066 2.04323 2.11927 2.01678 2.15878 2.10763 2.08106 2.09181 2.11029 1.94615 1.83241 1.94466 1.91252 1.91349 1.91291 -2.94988 -0.79586 1.25456 0.47251 2.58519 -1.58759 -3.04759 1.14847 -0.98211 -3.10985 0.02981 -1.08747 3.12611 1.05681 -1.20842 2.82850 0.86316 0.88114 -1.36512 2.95272 0.98263 -1.14225 3.10954 -1.12911 3.02919 0.99779 -1.10756 3.04670 1.03441 0.97582 -1.15310 3.11780 0.01510 -3.11878 -0.01719 3.12550 -1.07691 1.08012 -3.13083 0.98508 -3.14108 -1.06884 3.07017 -1.05599 1.01624 0.87322 2.98732 -1.24875 -1.19022 0.92388 2.97099 3.01577 -1.15331 0.89380 -1.13452 3.03868 0.98036 0.96753 -1.14246 3.08241 3.05064 0.94065 -1.11767 0.11849 2.23036 -1.97785 -2.07569 0.03619 2.11116 2.16505 -2.00626 0.06871 3.09841 1.00412 -1.12181 -1.05916 3.12973 1.00380 1.00891 -1.08538 3.07188 0.24242 -1.84096 2.37976 2.39773 0.31435 -1.74812 -1.77485 2.42495 0.36249 -0.75001 -2.83756 1.31234 -2.93196 1.26367 -0.86961 1.20369 -0.88386 -3.01715 0.13918 2.22625 -1.97020 2.23914 -1.95698 0.12975 -1.96462 0.12245 2.20918 0.92995 3.01152 -1.14442 2.99732 -1.20429 0.92295 -1.13465 0.94692 3.07416 2.53491 -0.62080 -1.69343 1.43404 0.43138 -2.72433 3.09724 -0.05871 -0.03035 3.09689 -3.09875 0.07426 0.02945 -3.08072 0.00859 -3.14084 -3.11953 0.01423 -3.13561 -0.02244 -0.00851 3.10465 -0.00529 3.13517 3.10445 -0.03827 3.12543 -0.00950 -0.00880 3.13947 3.13677 -0.00294 0.02254 -3.11718 -0.00267 -3.13542 3.13196 -0.00079 -3.13086 0.00180 0.00870 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000013 0.007148 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.499390e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 26 14 42 15 43 16 45 24 26 9 11 13 20 22 8 10 12 27 11 14 28 10 15 29 30 31 32 33 13 34 35 36 37 16 38 17 39 40 41 18 19 20 21 22 44 23 24 46 47 25 48 25 49 50 51 52 1.4721 0.9948 1.4629 1.0135 1.4785 0.9881 1.4057 1.4652 1.5097 1.4971 1.5006 1.3898 1.3472 1.5605 1.5574 1.5544 1.1056 1.5776 1.5386 1.1085 1.5582 1.5654 1.1076 1.1062 1.1051 1.1029 1.1033 1.5694 1.1061 1.1065 1.1041 1.1037 1.5359 1.1133 1.5226 1.1109 1.1082 1.1103 1.4468 1.3988 1.4556 1.4286 1.4285 1.0937 1.4292 1.4011 1.0935 1.0966 1.3953 1.0943 1.433 1.0939 1.1074 1.0999 1.1072 -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 = 0.0001|-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 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 14 15 16 24 9 9 11 20 8 8 8 10 10 12 7 7 7 11 11 14 5 5 5 10 10 15 7 7 7 9 9 30 5 5 5 8 8 32 7 7 7 13 13 34 5 5 5 12 12 36 1 1 1 8 8 16 2 2 2 9 9 17 3 3 3 14 14 40 15 15 18 17 17 20 17 17 22 6 6 18 18 18 24 6 6 19 20 20 25 4 4 21 23 23 24 4 4 4 50 50 51 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 42 43 45 26 11 13 13 22 10 12 27 12 27 27 11 14 28 14 28 28 10 15 29 15 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 8 16 38 16 38 38 9 17 39 17 39 39 14 40 41 40 41 41 18 19 19 20 21 21 22 44 44 18 23 23 24 46 46 19 47 47 25 48 48 21 25 25 24 49 49 50 51 52 51 52 52 106.2051 102.8754 110.4906 117.9125 108.4171 111.0425 109.007 116.964 111.4044 107.9265 110.4878 107.7851 109.8474 109.31 107.5402 114.3847 108.3493 110.8586 108.9959 106.5935 110.5874 107.576 105.0255 116.842 110.0589 106.0168 107.8196 108.7726 111.8457 111.5587 110.4185 106.4547 110.9488 109.0776 108.0155 110.3438 110.9884 107.3581 107.9145 109.8677 109.9592 110.7947 110.9738 107.3382 110.84 107.415 108.3663 111.4583 111.5563 107.0136 106.146 108.8831 109.1261 114.2428 110.5006 107.8464 106.4313 109.5893 109.497 111.7855 109.3107 110.1428 104.5527 110.5713 110.6883 111.0481 109.9429 109.9336 123.1125 118.8578 118.025 117.3139 124.3068 118.3745 120.4266 119.0905 120.4582 123.4285 117.4075 119.1625 120.9584 121.4534 117.5688 123.8121 116.1546 120.0333 121.5038 117.0739 121.4211 115.5515 123.6905 120.7579 119.2376 119.8444 120.9161 111.5063 104.9883 111.4188 109.58 109.6393 109.5997 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 42 42 42 43 43 43 45 45 45 26 26 24 24 24 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 22 22 20 20 10 10 10 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 7 7 7 14 14 14 28 28 28 7 7 7 11 11 11 28 28 28 5 5 5 15 15 15 29 29 29 5 5 5 10 10 10 29 29 29 7 7 7 34 34 34 35 35 35 1 1 1 8 8 8 38 38 38 2 2 9 9 39 39 15 15 19 19 15 15 18 18 17 17 21 21 17 17 20 20 17 17 44 44 6 6 18 18 18 18 46 46 20 20 48 48 4 4 21 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 14 14 14 15 15 15 16 16 16 24 24 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 20 20 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 16 38 9 17 39 14 40 41 21 25 50 51 52 10 15 29 10 15 29 8 32 33 8 32 33 12 36 37 12 36 37 18 23 19 47 11 14 28 11 14 28 11 14 28 9 30 31 9 30 31 9 30 31 13 34 35 13 34 35 13 34 35 5 32 33 5 32 33 5 32 33 1 16 38 1 16 38 1 16 38 7 30 31 7 30 31 7 30 31 2 17 39 2 17 39 2 17 39 5 36 37 5 36 37 5 36 37 3 40 41 3 40 41 3 40 41 18 19 18 19 18 19 20 21 20 21 22 44 22 44 6 23 6 23 24 46 24 46 6 47 6 47 25 48 25 48 4 25 4 25 24 49 24 49 23 49 23 -169.059 -45.6368 71.8434 27.0537 148.095 -90.9909 -174.7518 65.6605 -56.4112 -178.2148 1.6659 -62.2655 179.1546 60.5967 -69.2293 162.0932 49.4679 50.4996 -78.1779 169.1968 56.301 -65.4545 178.1585 -64.6944 173.5501 57.1632 -63.4638 174.5552 59.2618 55.9128 -66.0683 178.6384 0.864 -178.6893 -0.9945 179.0701 -61.7012 61.8907 -179.3785 56.4385 -179.9695 -61.2388 175.9037 -60.5044 58.2264 50.0376 171.1631 -71.5413 -68.1872 52.9383 170.2339 172.8008 -66.0737 51.2219 -64.9983 174.1018 56.1743 55.4389 -65.461 176.6116 174.7931 53.8933 -64.0342 6.7867 127.7986 -113.3169 -118.9312 2.0807 120.9652 124.0437 -114.9444 3.9401 177.5191 57.5268 -64.29 -60.6899 179.3178 57.501 57.8004 -62.1919 175.9913 13.8789 -105.4918 136.3399 137.3565 17.9858 -100.1826 -101.7139 138.9154 20.7471 -42.9697 -162.5936 75.1978 -167.9779 72.3982 -49.8104 68.984 -50.6399 -172.8486 7.972 127.5574 -112.884 128.2913 -112.1233 7.4353 -112.5669 7.0186 126.5772 53.3162 172.5827 -65.5308 171.764 -68.9695 52.9171 -64.9726 54.2939 176.1805 145.2377 -35.5755 -97.0152 82.1716 24.7154 -156.0978 177.449 -3.3683 -1.7442 177.4385 -177.5453 4.2553 1.6831 -176.5164 0.5005 -179.9537 -178.7322 0.8137 -179.6572 -1.2966 -0.4825 177.8781 -0.2904 179.6426 177.8842 -2.1828 179.0666 -0.5446 -0.5064 179.8824 179.7106 -0.1739 1.2882 -178.5962 -0.1503 -179.6426 179.444 -0.0483 -179.3749 0.1118 0.4999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3205742 0.1094744 0.1040253 -13.98512 -9.96714 -9.95432 -9.94629 -9.94340 -9.94307 -9.92793 -9.92225 -9.92198 -9.91655 -9.91645 -9.91597 -9.91051 -9.90823 -9.90619 -9.90398 -9.90122 -9.90088 -9.90006 -9.89078 -9.88888 -1.00065 -0.96386 -0.93663 -0.93618 -0.87295 -0.86465 -0.78485 -0.75560 -0.74186 -0.70698 -0.70192 -0.69898 -0.68691 -0.66210 -0.64617 -0.62830 -0.59217 -0.58067 -0.56788 -0.56608 -0.55880 -0.53653 -0.52089 -0.49892 -0.48741 -0.48421 -0.47621 -0.46928 -0.46051 -0.45843 -0.44777 -0.43514 -0.43327 -0.42971 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0.02327 0.01795 0.02739 0.05597 0.08242 0.00920 -0.03764 0.01917 -0.00864 -0.00208 -0.05962 -0.03286 -0.16827 -0.05373 -0.01083 0.09787 0.05652 0.15159 -0.08446 -0.02120 0.01660 0.00702 0.00359 -0.00618 -0.00522 0.00134 -0.16522 0.00813 0.08538 -0.05682 -0.05458 -0.10211 -0.24981 0.08981 -0.22784 0.13683 -0.68155 1.04978 -0.15443 0.15878 -0.13886 -0.14664 0.00428 0.02719 0.04819 0.04640 0.07571 0.14447 0.01063 0.04229 0.01507 0.01647 0.00653 0.08239 0.07057 -0.01455 0.23659 0.20437 -0.25399 -0.00365 0.16408 -0.10860 0.07102 0.01143 -0.00389 -0.07693 0.15441 -0.06328 0.08761 0.00002 0.01408 0.00427 -0.03648 0.16680 0.00536 0.00001 0.00430 0.02276 0.00066 -0.00044 0.00034 -0.00030 0.00000 0.00043 0.00061 0.00040 -0.00026 0.00160 0.00102 0.00136 -0.00198 0.00646 0.00161 0.00042 0.00058 0.00029 0.00010 -0.00039 0.00811 0.00074 -0.00078 0.00000 -0.00001 0.00004 0.00002 -0.00004 -0.00047 0.00406 -0.00001 0.00006 0.00000 -0.00011 -0.00002 0.00012 0.00006 0.00002 -0.00012 0.00001 -0.00075 -0.00001 0.00040 0.00046 0.00009 0.00001 -0.00001 -0.00002 -0.00294 0.00007 -0.00022 0.00026 -0.00031 -0.00003 0.00076 0.00054 0.00020 -0.00113 0.00255 -0.00014 -0.00275 -0.00041 0.00676 0.00367 -0.00140 0.00203 -0.00459 -0.01638 -0.00662 0.00196 0.00037 0.03958 0.01860 -0.01793 -0.00462 -0.00566 0.00312 -0.01003 0.00105 -0.00274 0.10231 -0.00790 0.00245 0.00516 -0.01257 0.01109 -0.00658 -0.02401 -0.02294 -0.01885 0.02665 -0.01636 0.03518 -0.01122 -0.02447 -0.03248 -0.05875 -0.06237 0.04307 -0.01975 -0.00244 0.02085 -0.00294 -0.00134 -0.10141 0.06277 -0.04175 -0.02462 0.06043 0.00144 0.00082 -0.00102 0.06725 0.00146 0.02716 -0.00236 0.09427 0.00484 0.05570 -0.06806 -0.07740 -0.00401 -0.12105 -0.06760 0.08013 0.02547 0.03103 0.13707 -0.66366 -1.12220 -0.09461 0.00890 -0.07569 0.13167 0.00152 0.06621 -0.04471 0.02413 0.05002 0.00764 0.10262 0.09716 -0.38782 -0.02650 -0.06345 0.19354 0.11973 0.06909 -0.21038 1.70535 0.08504 0.39794 0.22930 -0.39372 -0.16858 -0.14434 0.24919 -0.06620 0.05113 -0.34085 0.31083 0.07103 0.12342 -0.19837 -0.03601 -0.17949 -0.10793 0.02187 0.00680 0.02258 0.04221 -0.08719 0.04844 -0.00629 0.01668 0.05700 -0.01229 0.01194 -0.12707 -0.01932 -0.19567 0.17262 -0.01897 0.03332 -0.00384 -0.02496 -0.22952 -0.22465 0.06647 0.03655 0.05933 -0.01796 -0.11606 -0.02672 -0.02744 -0.21247 0.05545 0.24494 -0.09737 -0.01035 0.12971 -0.12179 -0.17637 -0.08240 -0.00821 -0.25039 0.01507 -0.04416 -0.00407 -0.03131 0.17799 0.16912 -0.04463 -0.10126 0.05136 -0.08257 -0.02898 0.10489 0.04975 0.03617 -0.08797 -0.14598 -0.11891 0.01192 0.07692 -0.00016 0.08019 0.14499 0.04942 -0.03761 0.00621 0.08359 -0.03352 -0.19271 -0.04636 -0.04031 -0.09131 -0.14704 0.44775 0.18034 -0.05780 -0.10598 -0.18702 -0.45866 -0.07073 0.11348 0.66341 0.50324 0.34632 -0.44091 -0.51511 -0.96631 0.60074 -0.00447 0.06602 -0.09095 0.01370 0.03692 -0.16968 0.06690 0.07222 0.12773 -0.26154 0.34411 0.08832 0.03760 0.24294 -0.07371 0.23381 -0.21362 0.93943 -1.89004 0.24972 -0.37500 0.38244 0.24015 -0.28064 -0.10139 -0.08992 0.17431 0.09089 -0.00108 0.02210 0.04169 0.03212 -0.03881 -0.18401 0.06788 0.05764 -0.01447 0.10922 -0.05392 0.10075 -0.04053 -0.26568 0.09987 -0.08506 0.11322 -0.12343 0.00638 0.12232 -0.00609 0.07577 -0.00284 0.01135 0.00456 -0.09760 0.40449 0.00698 -0.00748 -0.03651 -0.17849 0.00058 0.00845 0.01121 0.01040 0.00039 -0.00494 -0.02723 -0.01163 0.00782 0.00207 -0.00444 -0.00630 0.00265 -0.02814 -0.01107 -0.00306 0.00229 -0.00138 0.00009 -0.00066 0.05157 0.00185 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 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 1 -0.3681 -4.1283 -5.0189 6.5091 -141.1331 -153.5554 -149.7174 -11.1206 0.9753 2.7723 7.0022 -5.4201 -1.5821 -11.1206 0.9753 2.7723 197.3321 -4.7170 -68.0953 -11.7090 -73.7294 -128.1798 -37.3893 -8.2645 20.4617 18.6432 -9457.8871 -2539.8818 -1646.3748 -361.0677 -5.2931 -94.7017 72.9835 227.9602 -74.0952 -2033.1795 -1632.9038 -715.7739 99.2692 -74.3050 -47.9817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2719741 0.1140446 0.1095716 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= 298 299 299 300 300 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18451 LenP2D= 56877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 300 300 300 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.10308247114 -1186.21262520180 -0.109542730663 -1186.49367431692 -0.281049115120 -1186.50500016004 -0.011325843122 -1186.51120515139 -0.006204991348 -1186.51244042198 -0.001235270583 -1186.51258276029 -0.000142338313 -1186.51259798123 -0.000015220947 -1186.51232973120 0.000268250036 -1186.51234349884 -0.000013767646 -1186.51234227354 0.000001225306 -1186.51234372866 -0.000001455121 -1186.51234375123 -0.000000022570 -1186.51234375350 -0.000000002268 -1186.51234375379 -0.000000000296 -1186.51234375381 -0.000000000022 -1186.51234375 16 1.182763297845e+03 -7.641222939361e+03 2.835986935055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 983040000 MDV= 982839867 LenX= 982839867 LenY= 982742082 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. -1.44831989e-01 -1.62419873e+00 -1.97459207e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.020581925 -0.009550942 0.023016172 0.015388451 0.023495941 0.026301795 -0.011697864 0.033310657 0.003455314 -0.014167018 -0.029644923 0.010972081 0.003275597 -0.001950496 0.009733016 -0.006280561 0.037181503 0.001087834 0.003637025 -0.005664768 0.011911938 -0.005140290 0.003621015 -0.007868704 -0.001413277 0.005153962 -0.007606680 -0.003316012 0.002253855 -0.012297889 -0.002817690 0.000454890 0.011783224 0.000076861 -0.006671596 -0.009837940 0.000596718 -0.009831297 0.008137638 0.007769838 -0.009396309 -0.012670820 -0.007788015 -0.006325114 -0.002544112 0.010657230 -0.011086998 -0.002679804 -0.033527646 -0.011480628 0.023508844 -0.002656328 -0.020704505 0.002892863 -0.008504015 -0.008000197 0.006867144 0.001217433 -0.000995027 -0.000760059 0.008280615 -0.021246131 -0.005084743 0.025030732 0.026841800 -0.017084851 0.027506582 -0.008551066 -0.016902825 -0.009105121 0.006151608 0.005632975 0.014069002 0.041616803 -0.012036674 0.010966304 -0.016498301 -0.005844593 -0.002334326 0.001323208 -0.006452907 -0.004763656 -0.002745180 -0.005130689 -0.000723120 0.004315054 0.004459075 0.006862848 -0.001750133 -0.001733540 0.000996459 0.005452476 -0.003338260 0.000934590 0.005443836 -0.000921160 -0.000011478 -0.003785564 0.003494465 0.004820926 -0.001512952 -0.005148750 -0.004319654 -0.004567900 -0.003342990 -0.004991786 0.001209099 0.005455327 0.006841612 0.002377290 0.003493704 0.013968657 0.005176278 -0.003881335 0.005667459 -0.012493128 -0.014263336 0.012314733 -0.008820723 0.000368099 -0.003090419 -0.013973229 0.005805362 -0.009570392 0.013108347 -0.006667989 -0.016178306 -0.008497577 0.007121620 -0.004937921 -0.001420614 0.004440965 -0.005665894 0.005665904 -0.014219647 -0.005117369 -0.002415283 0.004370416 -0.001599134 0.007945746 0.000467434 -0.000236032 0.005514068 -0.000195275 0.003475686 -0.004383230 -0.001910597 0.002471326 0.005604740 -0.006529013 -0.002862539 -0.005246810 0.002262601 0.006571104 0.005992543 -0.000084721 0.041616803 0.011199908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.55487077158 -1186.55488435061 -0.000013579025 -1186.55488429084 0.000000059770 -1186.55488441848 -0.000000127642 -1186.55488442391 -0.000000005431 -1186.55488442855 -0.000000004639 -1186.55488442879 -0.000000000240 -1186.55488442879 0.000000000003 -1186.55488442872 0.000000000070 -1186.55488443 9 1.180784443810e+03 -7.583044624581e+03 2.808195041954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 983040000 MDV= 982839867 LenX= 982839867 LenY= 982742082 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797440 -18.781365 -18.751450 -18.734533 -14.007799 -13.988309 -9.970552 -9.958429 -9.956558 -9.953574 -9.951014 -9.936217 -9.933966 -9.926705 -9.925330 -9.924162 -9.921267 -9.920649 -9.916761 -9.914860 -9.909603 -9.908682 -9.905164 -9.902582 -9.902028 -9.900447 -0.972495 -0.950150 -0.916719 -0.915286 -0.859538 -0.856007 -0.772574 -0.740772 -0.739510 -0.704302 -0.696472 -0.688614 -0.676766 -0.664454 -0.638106 -0.621221 -0.585612 -0.577188 -0.569433 -0.558399 -0.557293 -0.530596 -0.513681 -0.486667 -0.483047 -0.477322 -0.471196 -0.462386 -0.455922 -0.446017 -0.442172 -0.428458 -0.425726 -0.418005 -0.417379 -0.404109 -0.397680 -0.389216 -0.383394 -0.376244 -0.374236 -0.371374 -0.364811 -0.360887 -0.357239 -0.356018 -0.349903 -0.344274 -0.332626 -0.330049 -0.326578 -0.322509 -0.322003 -0.310749 -0.304157 -0.297748 -0.285122 -0.282014 -0.277338 -0.270466 -0.267921 -0.264631 -0.256331 -0.241537 -0.218672 -0.215749 -0.205055 -0.195735 -0.190424 -0.184777 -0.079218 -0.038866 -0.018142 0.010921 0.037969 0.043816 0.049923 0.067534 0.074503 0.074788 0.083643 0.084682 0.086432 0.098205 0.100887 0.102607 0.106679 0.111898 0.118659 0.122219 0.128512 0.134318 0.136374 0.137602 0.143457 0.147896 0.152653 0.155121 0.159271 0.162123 0.163333 0.163794 0.166765 0.170841 0.177453 0.180907 0.186748 0.189695 0.190701 0.196234 0.201347 0.207833 0.213239 0.218391 0.222330 0.227688 0.234457 0.240666 0.243456 0.246181 0.259873 0.265577 0.272500 0.276994 0.279399 0.281516 0.284528 0.286862 0.289406 0.295064 0.300661 0.302702 0.309027 0.313409 0.317872 0.323569 0.328802 0.333500 0.342673 0.348003 0.352597 0.360931 0.368987 0.370628 0.372033 0.377884 0.385312 0.387711 0.390274 0.395238 0.398057 0.406075 0.413473 0.417855 0.420639 0.425557 0.427429 0.433860 0.442044 0.442684 0.448274 0.455797 0.466886 0.468158 0.470865 0.492139 0.494958 0.504171 0.512090 0.521424 0.534627 0.540167 0.553063 0.561083 0.570868 0.575950 0.585632 0.589029 0.601454 0.603579 0.621814 0.630865 0.639528 0.641735 0.648412 0.665444 0.677009 0.687100 0.692096 0.701771 0.722315 0.730593 0.755676 0.770780 0.781371 0.783214 0.790385 0.802737 0.809875 0.833296 0.834872 0.852211 0.857381 0.864754 0.873573 0.879333 0.910240 0.914653 0.927832 0.934890 0.943083 0.953211 0.960375 0.968201 0.976890 0.982854 0.992861 0.998752 1.008922 1.021485 1.026477 1.029241 1.039955 1.040782 1.059100 1.076606 1.082656 1.086783 1.101430 1.107030 1.115399 1.120671 1.132148 1.141210 1.152646 1.170026 1.191635 1.205276 1.216917 1.233834 1.240508 1.241311 1.275742 1.283111 1.297585 1.306948 1.331939 1.362959 1.383821 1.399015 1.452723 1.474462 1.497394 1.524628 1.528805 1.631270 1.733510 1.767194 1.788772 1.815057 22.320271 22.435862 22.483379 22.507695 22.513025 22.559985 22.566465 22.600532 22.607159 22.622113 22.642539 22.648682 22.674058 22.681111 22.691100 22.698959 22.703108 22.734153 22.762654 22.798366 31.558058 31.573589 41.460463 41.535097 41.555176 41.578356 29.116531 29.119244 29.118300 29.117547 22.048369 22.045975 15.956168 15.958863 15.958315 15.958795 15.957684 15.957487 15.953476 15.957874 15.954998 15.952902 15.953448 15.957293 15.958496 15.954249 15.957222 15.953883 15.952571 15.957336 15.956484 15.953162 2.537630 2.465060 2.552844 2.389868 1.725249 1.815130 1.626491 1.589791 1.598613 1.537427 1.505896 1.692727 1.655823 1.611876 1.664793 1.647063 1.593198 1.495792 1.440628 1.663444 1.448215 1.506476 1.483450 1.391413 1.528024 1.419599 1.264765 1.267584 1.127824 1.308578 1.513108 1.419295 1.293575 1.158746 1.425585 1.373474 1.402778 1.360768 1.329981 1.286291 1.415190 1.270370 1.357339 1.105495 1.353984 1.290053 1.352405 1.291940 1.349916 1.550688 1.473359 1.279405 1.424553 1.620607 1.951928 1.464502 2.039950 1.746967 1.459961 1.468808 1.612577 1.615242 1.787276 2.205972 1.365583 2.200115 2.125939 1.879483 1.719713 1.807357 1.560074 1.589978 1.559339 1.588043 1.917402 1.744787 1.357346 1.372783 1.518089 1.281485 1.559758 1.355848 1.275457 1.358538 1.299292 1.317212 1.428958 1.360555 1.645344 1.366267 1.506172 1.673613 1.392212 1.310862 1.486056 1.321792 1.567065 1.466404 1.525109 1.500629 1.424615 1.456052 1.471651 1.600942 1.587924 1.581104 1.541861 1.490565 1.703756 1.686362 1.589029 1.494219 1.439551 1.578803 1.421508 1.224115 1.697284 1.673275 1.517670 1.651408 1.661410 1.696304 1.597664 1.227769 1.571782 1.649918 1.569126 1.795710 1.620544 1.786081 1.456559 1.339322 1.529196 1.945751 1.879696 2.076406 1.967933 1.724867 1.499558 1.784487 1.869478 1.938754 2.103089 1.889970 2.106802 1.919389 1.777293 1.764887 1.840725 2.035444 2.104202 1.924306 2.189098 1.982634 1.901364 2.277012 1.925237 2.094229 2.162613 2.130490 2.288606 2.102940 2.320388 2.053032 1.981821 1.816262 2.012811 2.034475 1.921246 1.885291 2.135793 1.912304 2.518521 2.572516 2.057053 2.035111 1.973309 2.288615 2.114083 2.335764 2.755108 2.793666 2.357840 2.377316 2.111486 2.478197 2.235689 2.130946 2.267692 2.287463 2.416797 2.458671 2.413857 2.558163 2.587958 2.241303 2.619358 2.457040 2.455904 2.650784 2.454556 2.558682 2.618289 2.857590 2.782652 2.753898 2.791728 2.749078 2.690493 2.769423 2.795406 2.973647 2.726122 2.913115 2.877222 2.865851 2.761095 2.853562 2.778682 2.882557 2.858263 2.828053 2.605926 2.800837 2.862940 2.834472 2.925860 2.825261 2.760361 2.854472 2.842444 2.833249 2.845421 2.834413 2.861883 2.895498 2.641482 2.823550 2.868719 2.869651 2.829892 2.721760 3.013408 3.027813 3.024287 3.062733 2.892457 2.943627 3.165715 2.956864 3.154199 2.943499 3.811609 3.118063 3.224264 4.575671 4.853250 4.642930 5.375845 4.681842 57.409046 57.416951 57.408779 57.390523 57.407148 57.408447 57.401908 57.401151 57.410183 57.396276 57.406467 57.399105 57.388570 57.386929 57.388753 57.403055 57.390158 57.401797 57.395273 57.382149 80.068796 80.069197 105.851775 105.847564 105.841305 105.845963 1.180784443810D+03 PT9879.100S 2017-09-21T11:44:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|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 1.13226 0.85953 0.93896 0.90942 1.07552 1.16110 1.23712 0.30711 0.35911 0.46363 1.13226 0.85951 0.93918 0.91209 1.24891 1.22825 0.99639 0.43112 0.42774 0.25620 1.13226 0.85957 0.93886 0.90126 1.31603 1.11671 1.03944 0.49434 0.38808 0.26542 1.13220 0.85947 0.93878 0.88024 1.12981 1.10173 1.24415 0.27229 0.27932 0.39745 1.15945 0.83067 0.83480 0.78103 0.90562 0.90122 1.19245 0.05816 -0.01083 0.38700 1.15970 0.83032 0.88617 0.73902 0.98375 1.05683 0.90240 0.11837 0.09038 0.22567 1.17429 0.81406 0.71811 0.59007 0.85712 0.86212 0.91093 0.01024 0.01958 0.22169 1.17426 0.81402 0.72149 0.56899 0.89026 0.88608 0.86922 0.08541 -0.00670 0.00914 1.17432 0.81392 0.72880 0.56572 0.86406 0.88278 0.86322 -0.01912 0.10462 0.13247 1.17422 0.81410 0.71766 0.64905 0.90236 0.91110 0.87423 0.20513 0.21094 0.11513 1.17429 0.81406 0.73189 0.63220 0.80773 0.95924 0.88039 0.10449 0.33909 0.15202 1.17425 0.81413 0.72202 0.62492 0.92360 0.88761 0.86811 0.27004 0.14505 0.09171 1.17426 0.81414 0.72957 0.61382 0.95063 0.81948 0.88585 0.25400 0.10110 0.14913 1.17436 0.81398 0.74496 0.55462 0.78706 0.93771 0.85768 0.01310 0.20006 0.09101 1.17429 0.81378 0.73446 0.67887 0.91733 0.94754 0.74124 0.08410 0.24077 0.02326 1.17433 0.81414 0.74823 0.59553 0.93594 0.77898 0.91018 0.23426 0.07187 0.14616 1.17430 0.81373 0.75854 0.35472 0.87797 0.93065 0.81519 -0.14707 -0.14254 0.05376 1.17423 0.81361 0.75377 0.44177 0.89724 0.93539 0.83540 -0.02122 -0.18988 0.11685 1.17427 0.81392 0.75280 0.52054 0.90385 0.93956 0.82250 0.20367 -0.03301 0.20512 1.17423 0.81374 0.76557 0.32204 0.91033 0.88931 0.84915 0.05696 0.12688 0.15617 1.17422 0.81392 0.74157 0.56952 0.88699 0.93951 0.84314 0.19544 0.17660 0.21362 1.17436 0.81409 0.76533 0.49869 0.84465 0.97421 0.79452 0.16591 0.19161 0.21144 1.17436 0.81391 0.75376 0.55685 0.88283 0.94019 0.80257 0.13303 0.09535 0.18971 1.17436 0.81384 0.77579 0.27441 0.92366 0.79030 0.86330 -0.03986 -0.00526 0.10138 1.17427 0.81401 0.74749 0.54670 0.89985 0.92674 0.83494 0.18764 0.03459 0.24018 1.17427 0.81430 0.74873 0.68004 0.79006 0.97631 0.90203 0.09338 0.23689 0.14755 0.52479 0.24019 0.52005 0.24430 0.52364 0.20549 0.51998 0.24101 0.52034 0.23429 0.51800 0.20559 0.52106 0.23201 0.51972 0.25593 0.52046 0.24548 0.52053 0.24385 0.52407 0.24155 0.52395 0.23820 0.53411 0.23454 0.52609 0.26674 0.52047 0.26594 0.49036 0.14635 0.48912 0.15343 0.51762 0.22731 0.49677 0.14750 0.51833 0.23768 0.52288 0.23335 0.51581 0.22572 0.51954 0.22192 0.51676 0.25937 0.51616 0.23189 0.51654 0.25667 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 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-0.543175 -0.388957 -0.314920 0.295013 -0.361559 -0.537137 0.222371 0.228681 0.286762 0.229381 0.232915 0.274936 0.243683 0.219342 0.220867 0.228124 0.249708 0.223762 0.220780 0.208839 0.210812 0.365046 0.364455 0.266210 0.359067 0.237384 0.234242 0.258974 0.245337 0.220384 0.245085 0.224251 0.00000 -5.20142314e-01 -1.85283072e+00 -2.37383172e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3221 -4.7094 -6.0337 7.7674 -144.3065 -154.5978 -147.2486 -6.7177 -2.0922 2.5965 4.4111 -5.8802 1.4690 -6.7177 -2.0922 2.5965 146.4559 -21.0846 -114.2474 -15.7704 -79.2274 -131.2581 -39.3279 -8.5192 14.6883 25.6723 -8909.0920 -2698.3763 -2250.1899 -487.1891 -8.6027 -376.3026 -35.6629 293.7655 -166.6294 -1949.1652 -1472.7273 -795.0717 4.5589 -40.5200 -155.2557 0 -1186.5548844 2.412E-9 1.565E-5 3.2795793,-4.3717746,1.0921953,-4.9944765,-1.5554636,1.9304021 C01 [X(C20H26N2O4)] -0.5201423 -1.8528307 -2.3738317 @ 0.000016346 0.000001982 -0.000007354 0.000014536 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-0.000001054 0.000008094 0.000005854 -0.000014400 0.000007242 -0.000007831 -0.000000419 -0.000007951 0.000002296 0.000011610 0.000000413 -0.000000208 0.000005495 0.000005749 -0.000006129 0.000007104 -0.000000687 -0.000002344 0.000012064 -0.000001231 0.000001740 -0.000010040 0.000005925 -0.000001385 -0.000004203 -0.000002982 -0.000000217 -0.000002250 -0.000011782 -0.000002598 -0.000003272 -0.000018381 0.000008695 0.000009801 0.000005017 0.000012825 0.000013508 -0.000002769 -0.000003192 -0.000009335 0.000001731 -0.000009669 0.000043858 -0.000002907 -0.000066504 0.000008803 -0.000001016 -0.000002200 -0.000034621 -0.000010378 0.000011983 0.000003169 0.000001575 0.000003651 -0.000005965 0.000001338 0.000000789 -0.000006432 0.000009530 0.000005631 -0.000000555 -0.000008302 0.000001706 -0.000002092 0.000000315 0.000000272 0.000001602 0.000002598 0.000003828 -0.000000825 0.000006101 -0.000002649 332.22499999999974 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000175494 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21109.inp" -scrdir="/scratch/" chk=000175494-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 000175494 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000501 0.000113 0.072356 0.023967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.736360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.5102625264 312 728 312 96 96 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 52 52 52 1.00e+00 60 F C20H26N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,19,12,22,13,10,21,11,16,7,24,17,18,8,20,9,14,15,6,5,3,1,2,4/CRV:2.3,3.3,4.3,6.3,9.3,13.3,14.3,15.3,17.3,21.2/rA:52OOOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s7s9;s5s8;s7;s5s12;s1s8;s2s9;s3s14;s15;s17;s17;s6s18;s18;s6s19;s20;s4s21;s23s24;s4;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s1;s2;s19;s3;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2719741 0.1140446 0.1095716 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= 21736 NPrTT= 110370 LenC2= 18451 LenP2D= 56877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 299 300 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.18387277412 -1186.27207679502 -0.088204020894 -1186.53040408188 -0.258327286863 -1186.54419484177 -0.013790759890 -1186.55283170208 -0.008636860316 -1186.55418393963 -0.001352237543 -1186.55435274326 -0.000168803637 -1186.55436982833 -0.000017085071 -1186.55474289976 -0.000373071429 -1186.55475866642 -0.000015766653 -1186.55475517467 0.000003491745 -1186.55475921190 -0.000004037226 -1186.55475933326 -0.000000121361 -1186.55475933704 -0.000000003780 -1186.55475933751 -0.000000000476 -1186.55475933747 0.000000000042 -1186.55475933746 0.000000000011 -1186.55475934 17 1.180785080348e+03 -7.583045677256e+03 2.808195575044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.13D+02 1.21D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.48D+02 2.07D+00. 156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.01D+00 8.56D-02. 156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.53D-04 1.37D-03. 100 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.41D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.09D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.88D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 733 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.442 33.820 264.733 -29.238 13.526 203.289 433.253 92.133 537.465 -85.701 46.808 367.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10348.400S 2017-09-21T12:28:28.000+02:00 -18.79743 -18.78137 -18.75145 -18.73453 -14.00780 -13.98831 -9.97055 -9.95844 -9.95655 -9.95357 -9.95100 -9.93621 -9.93396 -9.92670 -9.92534 -9.92415 -9.92126 -9.92066 -9.91674 -9.91485 -9.90961 -9.90867 -9.90515 -9.90256 -9.90200 -9.90044 -0.97249 -0.95016 -0.91672 -0.91528 -0.85954 -0.85601 -0.77256 -0.74076 -0.73950 -0.70429 -0.69646 -0.68861 -0.67676 -0.66446 -0.63810 -0.62122 -0.58561 -0.57718 -0.56943 -0.55840 -0.55729 -0.53060 -0.51368 -0.48666 -0.48305 -0.47732 -0.47119 -0.46238 -0.45592 -0.44601 -0.44217 -0.42845 -0.42573 -0.41800 -0.41738 -0.40410 -0.39768 -0.38921 -0.38339 -0.37624 -0.37423 -0.37137 -0.36481 -0.36089 -0.35724 -0.35601 -0.34990 -0.34427 -0.33263 -0.33005 -0.32658 -0.32251 -0.32200 -0.31075 -0.30416 -0.29775 -0.28512 -0.28201 -0.27733 -0.27046 -0.26792 -0.26463 -0.25633 -0.24154 -0.21867 -0.21575 -0.20505 -0.19573 -0.19042 -0.18477 -0.07922 -0.03886 -0.01814 0.01092 0.03798 0.04382 0.04993 0.06754 0.07452 0.07480 0.08365 0.08469 0.08644 0.09821 0.10090 0.10261 0.10669 0.11191 0.11866 0.12223 0.12853 0.13432 0.13638 0.13761 0.14347 0.14790 0.15266 0.15513 0.15928 0.16213 0.16335 0.16381 0.16677 0.17084 0.17746 0.18091 0.18676 0.18970 0.19070 0.19623 0.20136 0.20784 0.21325 0.21840 0.22234 0.22771 0.23447 0.24068 0.24345 0.24619 0.25990 0.26558 0.27250 0.27701 0.27941 0.28153 0.28453 0.28688 0.28942 0.29508 0.30066 0.30273 0.30903 0.31342 0.31788 0.32358 0.32880 0.33351 0.34268 0.34801 0.35263 0.36091 0.36900 0.37062 0.37205 0.37788 0.38530 0.38773 0.39028 0.39526 0.39805 0.40607 0.41347 0.41788 0.42064 0.42559 0.42743 0.43387 0.44206 0.44270 0.44828 0.45580 0.46689 0.46819 0.47087 0.49213 0.49498 0.50419 0.51212 0.52144 0.53464 0.54018 0.55307 0.56108 0.57085 0.57598 0.58564 0.58904 0.60146 0.60360 0.62182 0.63087 0.63955 0.64172 0.64840 0.66543 0.67703 0.68712 0.69211 0.70179 0.72238 0.73062 0.75569 0.77078 0.78137 0.78322 0.79039 0.80273 0.80989 0.83330 0.83489 0.85222 0.85739 0.86475 0.87358 0.87933 0.91024 0.91466 0.92785 0.93490 0.94309 0.95321 0.96039 0.96819 0.97689 0.98286 0.99284 0.99875 1.00893 1.02150 1.02650 1.02926 1.03996 1.04079 1.05912 1.07662 1.08266 1.08680 1.10144 1.10705 1.11540 1.12066 1.13216 1.14123 1.15267 1.17003 1.19165 1.20529 1.21692 1.23385 1.24051 1.24133 1.27576 1.28312 1.29761 1.30696 1.33197 1.36297 1.38382 1.39903 1.45273 1.47447 1.49738 1.52461 1.52883 1.63127 1.73354 1.76720 1.78877 1.81506 22.32028 22.43587 22.48338 22.50770 22.51303 22.55998 22.56647 22.60054 22.60717 22.62212 22.64255 22.64869 22.67407 22.68111 22.69112 22.69896 22.70311 22.73416 22.76266 22.79837 31.55805 31.57359 41.46046 41.53510 41.55519 41.57836 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 O O O O N N C C C C C C C C C C C C C C C C C C C C 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 -0.465474 -0.464054 -0.480020 -0.270428 -0.125803 -0.018159 -0.149241 -0.045461 -0.133107 -0.545110 -0.533396 -0.486137 -0.447754 -0.132681 -0.289678 -0.381988 0.452945 0.247110 -0.329297 -0.072231 -0.543151 -0.389021 -0.314855 0.295024 -0.361619 -0.537156 0.222327 0.228655 0.286810 0.229262 0.232817 0.274904 0.243625 0.219251 0.220781 0.228106 0.249761 0.223666 0.220719 0.208794 0.210786 0.365039 0.364466 0.266264 0.359068 0.237352 0.234257 0.258943 0.245354 0.220380 0.245093 0.224258 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.100435 -0.099588 -0.120953 -0.270428 -0.125803 -0.018159 0.073086 0.183193 0.153703 -0.083030 -0.014866 -0.046104 0.030113 0.090985 -0.068959 0.037592 0.452945 0.247110 -0.063033 -0.072231 -0.305799 -0.154764 -0.055912 0.295024 -0.116265 0.152576 0.00000 5.57570123e-01 -2.88158271e+00 8.51020496e-01 2.66442203e+02 3.38198049e+01 2.64732512e+02 -2.92382099e+01 1.35261669e+01 2.03288738e+02 -5.9922 -4.1692 -0.0006 0.0006 0.0007 4.2851 22.4603 25.3890 34.9523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4717 25.2598 34.7502 55.4120 63.1027 74.2549 105.6078 106.9384 133.9884 139.8082 150.1043 177.0037 189.3851 211.4109 220.3740 236.1895 238.3745 243.9625 257.4186 291.5730 295.2178 323.4629 333.9565 354.5751 377.4252 391.3535 422.6833 427.9455 451.3058 453.9595 494.7919 507.4260 520.4589 537.9289 547.8168 552.0112 561.8473 586.5410 599.1132 623.4391 631.7732 675.9144 692.3894 736.3857 744.6938 776.9387 788.7298 793.1190 813.1801 827.6709 834.8878 845.7221 857.5956 872.1408 873.9837 881.4925 884.5519 915.6156 927.3726 953.5434 964.9161 965.7841 970.9553 978.0498 992.0985 1004.9033 1022.9196 1028.0218 1033.6957 1038.8661 1054.7170 1058.2609 1062.6519 1076.6678 1087.4621 1111.1959 1121.2958 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