Gaussian 09 GINC-KIMIK2023 CBGUSER 000024867 EM64L-G09RevD.01 28-Apr-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 304.25949999999983 2 1 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2804.inp" -scrdir="/scratch/" chk=000024867.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024867 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 3 9 12 13 14 23 24 25 4 5 26 7 8 27 6 28 29 10 11 30 10 15 11 16 14 31 32 17 18 33 34 35 36 37 38 39 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 49 50 51 52 53 54 55 56 57 1.4875 1.5338 1.5337 1.5337 1.4833 1.5352 1.5351 1.5352 1.5567 1.5634 1.096 1.5268 1.5281 1.0917 1.557 1.0929 1.0996 1.5246 1.526 1.0942 1.4194 1.3874 1.4212 1.3871 1.5163 1.0956 1.0901 1.3872 1.3871 1.0934 1.0947 1.0931 1.0853 1.0853 1.1008 1.0926 1.095 1.3964 1.0852 1.3964 1.0849 1.3965 1.0849 1.3966 1.0848 1.4035 1.0868 1.4039 1.0869 1.0867 1.0868 1.0946 1.0926 1.0939 1.0939 1.094 1.094 1.0948 1.0939 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 3 3 3 9 9 12 14 14 14 23 23 24 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 6 6 28 5 5 5 10 10 11 4 4 10 4 4 11 1 1 1 14 14 31 6 6 7 6 6 8 1 1 1 33 33 34 1 1 1 36 36 37 2 2 2 9 9 39 7 7 19 8 8 20 10 10 21 11 11 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 49 49 50 2 2 2 52 52 53 2 2 2 55 55 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 13 12 13 13 23 24 25 24 25 25 4 5 26 5 26 26 7 8 27 8 27 27 6 28 29 28 29 29 10 11 30 11 30 30 10 15 15 11 16 16 14 31 32 31 32 32 7 17 17 8 18 18 33 34 35 34 35 35 36 37 38 37 38 38 9 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 110.6841 110.6867 110.6784 108.2192 108.2373 108.2415 110.8354 110.8205 110.8357 108.0805 108.0721 108.0824 110.2768 109.6189 108.7351 110.5868 111.1747 106.3528 107.4354 104.2307 115.7033 106.9743 112.5504 109.3043 109.7426 115.9699 107.9282 109.3189 108.5542 105.0143 105.6302 106.2504 112.1191 107.4348 112.5541 112.385 113.5912 125.7399 120.6687 113.428 125.866 120.706 110.4505 105.2897 107.6871 111.8193 114.3856 106.7033 113.5247 125.8271 120.6462 113.5703 125.8121 120.6145 109.3549 108.8416 109.5661 110.5568 109.7679 108.7333 111.1586 114.6146 104.8264 119.2437 101.3274 103.2165 110.4561 105.2872 106.9285 113.2031 112.1989 108.353 118.5222 121.1897 120.2867 118.4781 121.167 120.3548 118.535 121.1292 120.3358 118.5137 121.1508 120.3355 120.8154 119.6664 119.5181 120.8417 119.6563 119.502 120.8123 119.672 119.5157 120.8459 119.6567 119.4974 108.0803 109.7965 108.3722 108.9843 110.2087 111.3394 108.7868 108.122 108.1526 110.5268 110.5339 110.6344 108.0285 108.4705 110.0218 110.0647 108.7241 111.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 9 9 9 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 12 12 12 23 23 23 24 24 24 25 25 25 14 14 14 24 24 24 25 25 25 14 14 14 23 23 23 25 25 25 14 14 14 23 23 23 24 24 24 1 1 1 5 5 5 26 26 26 1 1 1 4 4 4 26 26 26 3 3 8 8 27 27 3 3 7 7 27 27 3 3 3 28 28 28 29 29 29 5 5 11 11 30 30 5 5 10 10 30 30 4 4 15 15 4 4 10 10 4 4 16 16 4 4 11 11 1 1 1 31 31 31 32 32 32 6 6 7 7 6 6 8 8 7 7 41 41 8 8 42 42 10 10 43 43 11 11 44 44 15 15 45 45 16 16 46 46 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 5 26 4 5 26 4 5 26 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 9 39 40 9 39 40 9 39 40 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 7 8 27 7 8 27 7 8 27 6 28 29 6 28 29 6 28 29 10 15 10 15 10 15 11 16 11 16 11 16 10 11 30 10 11 30 10 11 30 7 17 7 17 7 17 8 18 8 18 8 18 6 17 6 17 19 41 19 41 6 18 6 18 20 42 20 42 2 39 40 2 39 40 2 39 40 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 -58.032 179.9861 64.1037 -178.0182 59.9999 -55.8824 61.9715 -60.0105 -175.8928 -56.9356 -177.8114 68.6152 64.5174 -56.3584 -169.9318 -178.39 60.7342 -52.8392 43.5753 164.4464 -76.775 -77.8761 42.995 161.7736 165.0339 -74.0949 44.6836 -93.8666 45.0297 157.4512 27.5913 166.4876 -81.0909 144.6696 -76.4341 35.9874 59.8041 -177.6558 -62.5432 179.8035 -57.6564 57.4562 -60.1947 62.3454 177.458 171.2388 -69.9965 51.811 49.6167 168.3814 -69.8111 -67.1259 51.6389 173.4463 -179.7352 -59.6664 60.1697 -58.1039 61.9649 -178.199 58.632 178.7007 -61.4631 -169.809 -50.5274 71.6424 68.5558 -172.1626 -49.9928 -48.1856 71.0961 -166.7341 -68.3857 178.3273 58.2892 53.0225 -60.2645 179.6974 170.9293 57.6423 -62.3958 126.0758 1.6198 -115.7964 4.2795 -120.1765 122.4073 -116.5399 119.0041 1.5879 -57.2651 122.911 54.1588 -125.6651 174.2254 -5.5984 59.4041 -120.5894 -54.212 125.7945 -176.3371 3.6694 -59.6695 54.2605 177.3989 68.5605 -177.5094 -54.3711 -177.4082 -63.4782 59.6602 59.636 -120.867 -53.4702 126.0268 -177.7098 1.7872 -59.3401 121.2896 53.3466 -126.0236 177.6888 -1.6815 -0.3749 -179.9009 179.4588 -0.0672 179.9672 0.3806 0.1549 -179.4317 0.586 179.9926 -179.4201 -0.0135 179.9388 0.0406 -0.0542 -179.9525 177.4648 59.6856 -63.3344 -65.6342 176.5866 53.5666 55.7927 -61.9865 174.9934 -179.5333 0.4455 -0.0694 179.9095 179.4132 -0.4912 0.0839 -179.8205 -0.1089 -179.9888 179.4816 -0.3984 0.0508 -179.9613 179.95 -0.0622 0.1157 -179.9793 -179.8633 0.0417 -0.0876 179.9853 179.8177 -0.1094 -0.027 -179.9321 179.8531 -0.052 0.0205 179.9476 -179.9674 -0.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 23005 NPrTT= 115102 LenC2= 20674 LenP2D= 64536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.44D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00115 0.00232 0.00241 0.00279 0.00356 0.00432 0.00518 0.00723 0.01133 0.01160 0.01303 0.01399 0.01494 0.01640 0.01843 0.02075 0.02080 0.02103 0.02108 0.02111 0.02117 0.02196 0.02199 0.02201 0.02204 0.02207 0.02218 0.02274 0.03491 0.03679 0.03931 0.04194 0.04497 0.04605 0.04720 0.04751 0.04890 0.04983 0.05034 0.05092 0.05133 0.05171 0.05271 0.05550 0.05596 0.05623 0.05658 0.05690 0.05741 0.05777 0.05821 0.05835 0.05849 0.05857 0.06304 0.06813 0.07753 0.08216 0.08551 0.08693 0.08843 0.09609 0.10299 0.11436 0.12280 0.12417 0.14128 0.14613 0.15220 0.15533 0.15726 0.15776 0.15945 0.15982 0.15984 0.15986 0.15991 0.15994 0.15997 0.15997 0.15998 0.15999 0.15999 0.16000 0.16002 0.16005 0.16009 0.16068 0.16079 0.16161 0.16280 0.16481 0.16773 0.17629 0.19528 0.21816 0.22000 0.22005 0.22615 0.22666 0.23606 0.24424 0.24531 0.24634 0.24999 0.25747 0.27847 0.27924 0.28058 0.28338 0.28758 0.28919 0.29013 0.29140 0.29741 0.30427 0.30870 0.32916 0.33427 0.33620 0.33773 0.34148 0.34235 0.34269 0.34279 0.34292 0.34324 0.34339 0.34360 0.34363 0.34367 0.34369 0.34437 0.34442 0.34500 0.34550 0.34575 0.34660 0.34761 0.34893 0.35151 0.35178 0.35183 0.35190 0.35235 0.35352 0.35405 0.35421 0.35445 0.35570 0.35679 0.36429 0.38613 0.42096 0.42661 0.42725 0.43313 0.44202 0.45894 0.46291 0.47031 0.47186 0.47288 0.47472 RFO step: Lambda=-3.09552404D-08. 1 2 0.00039192 0.00000013 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 3.02487 2.92017 2.89622 2.90675 2.92741 2.89873 2.91011 2.89688 2.98070 2.95685 2.09015 2.88680 2.90537 2.08997 2.97461 2.08685 2.08440 2.88810 2.89275 2.08149 2.68464 2.66298 2.68301 2.66005 2.92265 2.08527 2.08033 2.66033 2.65778 2.07913 2.08245 2.07520 2.07589 2.07428 2.08259 2.08373 2.08393 2.67842 2.07443 2.67883 2.07392 2.67893 2.07000 2.67949 2.06975 2.67370 2.06844 2.67258 2.06845 2.06826 2.06823 2.07969 2.07785 2.08038 2.07917 2.08000 2.07996 2.07955 2.08054 2.07824 1.93699 1.89163 1.97808 1.92064 1.85157 1.88399 1.95056 1.86987 1.94328 1.89031 1.91270 1.89512 2.01106 1.95948 1.78096 1.91763 1.88686 1.89923 1.92320 1.78127 1.97032 1.88315 1.96314 1.93266 1.89917 1.96704 1.91746 1.88404 1.91900 1.87667 1.85938 1.86373 1.91535 1.88272 1.96852 1.96807 1.97177 2.20314 2.10721 1.97141 2.20074 2.11084 1.99104 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0.00029 0.00031 -0.00001 -0.00003 0.00000 0.00006 0.00004 0.00007 0.00002 0.00000 0.00003 0.00000 0.00009 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00012 0.00003 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00004 0.00006 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00002 0.00004 0.00008 0.00005 0.00009 0.00000 0.00005 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00009 0.00003 -0.00001 0.00004 0.00013 -0.00005 0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00006 -0.00001 0.00002 -0.00005 0.00042 0.00051 0.00034 0.00044 0.00054 0.00037 0.00025 0.00034 0.00017 -0.00003 -0.00009 0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00009 0.00001 0.00001 -0.00008 -0.00001 0.00003 0.00005 0.00010 0.00002 0.00000 0.00008 0.00006 0.00000 -0.00005 0.00000 -0.00006 -0.00008 -0.00006 0.00000 0.00002 0.00000 0.00006 -0.00004 0.00001 0.00017 0.00002 -0.00004 -0.00008 0.00006 -0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00001 -0.00004 0.00003 0.00001 0.00009 -0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00010 0.00000 -0.00008 0.00011 0.00001 0.00007 -0.00001 0.00009 -0.00001 0.00004 -0.00009 -0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00008 0.00003 -0.00009 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00011 -0.00009 -0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00007 0.00008 0.00001 0.00002 0.00004 -0.00005 -0.00010 -0.00017 -0.00003 -0.00003 0.00009 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00005 -0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00015 -0.00013 -0.00003 -0.00017 -0.00015 -0.00004 -0.00017 -0.00015 -0.00025 -0.00021 -0.00019 -0.00025 -0.00022 -0.00020 -0.00025 -0.00022 -0.00020 -0.00049 -0.00049 -0.00056 -0.00050 -0.00050 -0.00056 -0.00047 -0.00048 -0.00054 -0.00018 -0.00008 -0.00018 -0.00019 -0.00009 -0.00019 -0.00017 -0.00007 -0.00017 0.00003 0.00002 0.00009 0.00011 0.00010 0.00017 0.00015 0.00014 0.00021 0.00086 0.00087 0.00085 0.00085 0.00086 0.00084 0.00069 0.00070 0.00068 0.00023 0.00021 0.00021 0.00018 0.00016 0.00015 0.00029 0.00028 0.00027 0.00021 0.00020 0.00023 0.00039 0.00038 0.00041 0.00020 0.00019 0.00022 -0.00013 -0.00015 -0.00013 0.00003 0.00002 0.00003 -0.00005 -0.00007 -0.00006 0.00011 0.00019 0.00010 0.00001 0.00009 0.00000 0.00012 0.00020 0.00011 -0.00005 -0.00012 -0.00006 -0.00013 -0.00003 -0.00010 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 0.00001 0.00001 0.00003 0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00000 0.00012 -0.00005 0.00008 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00008 0.00011 -0.00001 0.00003 0.00012 -0.00004 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00036 0.00045 0.00023 0.00040 0.00049 0.00028 0.00020 0.00029 0.00008 -0.00012 -0.00014 0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00009 0.00003 0.00000 -0.00006 0.00001 0.00003 0.00004 0.00006 0.00003 0.00000 0.00006 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00009 -0.00006 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00001 3.02504 2.92020 2.89618 2.90667 2.92747 2.89869 2.91013 2.89690 2.98071 2.95679 2.09014 2.88676 2.90540 2.08998 2.97470 2.08684 2.08439 2.88817 2.89268 2.08149 2.68463 2.66299 2.68301 2.66007 2.92261 2.08529 2.08034 2.66035 2.65780 2.07913 2.08247 2.07521 2.07586 2.07426 2.08264 2.08373 2.08394 2.67842 2.07443 2.67884 2.07392 2.67894 2.07000 2.67950 2.06975 2.67371 2.06845 2.67259 2.06846 2.06827 2.06824 2.07969 2.07787 2.08039 2.07916 2.08001 2.07997 2.07955 2.08054 2.07824 1.93699 1.89161 1.97810 1.92067 1.85154 1.88400 1.95046 1.86987 1.94320 1.89043 1.91271 1.89519 2.01106 1.95957 1.78095 1.91767 1.88677 1.89919 1.92317 1.78126 1.97031 1.88319 1.96316 1.93265 1.89914 1.96711 1.91750 1.88396 1.91899 1.87668 1.85934 1.86373 1.91535 1.88274 1.96852 1.96809 1.97176 2.20314 2.10722 1.97141 2.20074 2.11084 1.99113 1.84036 1.85179 1.94208 1.94057 1.89157 1.97517 2.21190 2.09593 1.97272 2.21404 2.09632 1.92630 1.90753 1.89944 1.93129 1.89381 1.90502 1.91325 1.90991 1.89199 1.89953 1.94208 1.90690 1.98679 1.84670 1.84300 1.93766 1.94847 1.89495 2.07933 2.11324 2.08985 2.07586 2.11376 2.09268 2.08313 2.10471 2.09510 2.08057 2.10651 2.09602 2.09772 2.09489 2.09043 2.09832 2.09507 2.08966 2.10279 2.09071 2.08945 2.10444 2.09012 2.08853 1.89352 1.92376 1.90719 1.89924 1.90947 1.93022 1.89757 1.90698 1.90740 1.91364 1.91455 1.92347 1.89453 1.90758 1.91929 1.91043 1.90128 1.93033 -0.92712 -3.14026 1.11236 -3.03810 1.03195 -0.99862 1.15420 -1.05894 -3.08951 -0.92307 -3.05931 1.21940 1.17068 -0.96556 -2.97004 -3.07879 1.06815 -0.93633 0.92114 3.04892 -1.15529 -1.19991 0.92787 3.00685 3.06999 -1.08541 0.99356 -0.99830 1.08366 -3.12128 1.13141 -3.06981 -0.99157 -3.09352 -1.01156 1.06668 1.14138 -3.00931 -1.00207 -3.07371 -0.94121 1.06602 -1.00394 1.12856 3.13579 3.03583 -1.16943 0.95516 0.98002 3.05794 -1.10064 -1.08479 0.99313 3.11773 -3.13200 -1.04403 1.06186 -1.02536 1.06261 -3.11468 1.05056 3.13853 -1.03876 -3.01961 -0.93697 1.18517 1.09676 -3.10378 -0.98164 -0.96509 1.11755 -3.04349 -1.37022 2.91598 0.84095 0.86403 -1.13294 3.07520 2.93433 0.93735 -1.13769 2.41384 0.32480 -1.76761 0.15142 -1.93762 2.25316 -1.91121 2.28294 0.19053 -0.98659 2.20464 0.94463 -2.14733 3.08143 -0.01053 1.08034 -2.08239 -0.94589 2.17457 -3.10133 0.01913 -1.09349 0.91507 3.05348 1.04652 3.05509 -1.08969 3.08888 -1.18574 0.95267 1.04493 -2.11812 -0.95075 2.16939 -3.13591 -0.01577 -1.04492 2.11276 0.94784 -2.17767 3.13325 0.00775 0.00192 -3.11981 3.09694 -0.02479 3.10595 0.00654 0.01752 -3.08189 -0.00158 3.12513 -3.12326 0.00345 -3.11897 -0.02283 -0.00007 3.09607 -2.97270 1.22897 -0.88813 -0.89318 -2.97470 1.19139 1.21722 -0.86429 -2.98139 -3.10602 0.01196 0.01278 3.13076 3.12220 -0.00561 -0.00228 -3.13009 0.00134 -3.12159 3.10133 -0.02160 -0.00445 3.11941 -3.10114 0.02272 0.00598 3.12423 -3.11213 0.00612 -0.00224 -3.12858 3.12566 -0.00069 -0.01313 -3.13140 3.10984 -0.00842 0.00565 3.13201 -3.11826 0.00810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000006 0.002443 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.186286e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 3 9 12 13 14 23 24 25 4 5 26 7 8 27 6 28 29 10 11 30 10 15 11 16 14 31 32 17 18 33 34 35 36 37 38 39 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 49 50 51 52 53 54 55 56 57 1.6007 1.5453 1.5326 1.5382 1.5491 1.5339 1.54 1.533 1.5773 1.5647 1.1061 1.5276 1.5375 1.106 1.5741 1.1043 1.103 1.5283 1.5308 1.1015 1.4207 1.4092 1.4198 1.4076 1.5466 1.1035 1.1009 1.4078 1.4064 1.1002 1.102 1.0981 1.0985 1.0977 1.1021 1.1027 1.1028 1.4174 1.0977 1.4176 1.0975 1.4176 1.0954 1.4179 1.0953 1.4149 1.0946 1.4143 1.0946 1.0945 1.0945 1.1005 1.0995 1.1009 1.1003 1.1007 1.1007 1.1004 1.101 1.0998 -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 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 A107 A108 A109 A110 A111 A112 A113 A114 3 3 3 9 9 12 14 14 14 23 23 24 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 6 6 28 5 5 5 10 10 11 4 4 10 4 4 11 1 1 1 14 14 31 6 6 7 6 6 8 1 1 1 33 33 34 1 1 1 36 36 37 2 2 2 9 9 39 7 7 19 8 8 20 10 10 21 11 11 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 49 49 50 2 2 2 52 52 53 2 2 2 55 55 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 13 12 13 13 23 24 25 24 25 25 4 5 26 5 26 26 7 8 27 8 27 27 6 28 29 28 29 29 10 11 30 11 30 30 10 15 15 11 16 16 14 31 32 31 32 32 7 17 17 8 18 18 33 34 35 34 35 35 36 37 38 37 38 38 9 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 110.9815 108.3826 113.3356 110.0446 106.0873 107.9448 111.759 107.1358 111.3418 108.307 109.5897 108.5824 115.2255 112.2699 102.0414 109.8718 108.109 108.8181 110.1912 102.0593 112.8912 107.8968 112.4797 110.7331 108.8142 112.7029 109.8626 107.9477 109.9506 107.5252 106.5347 106.784 109.7416 107.872 112.7876 112.7622 112.9739 126.2305 120.7345 112.9534 126.093 120.9424 114.0784 105.4425 106.0935 111.2784 111.1902 108.3837 113.1679 126.7329 120.0878 113.0279 126.8553 120.1105 110.367 109.2939 108.828 110.6559 108.5066 109.1533 109.6165 109.4292 108.4021 108.8328 111.2757 109.2631 113.8447 105.8096 105.5981 111.0146 111.636 108.5678 119.1365 121.0798 119.74 118.9378 121.1097 119.9014 119.3546 120.5914 120.0402 119.2079 120.6943 120.0931 120.1903 120.028 119.773 120.2249 120.0384 119.729 120.4812 119.7883 119.7171 120.5756 119.7547 119.6639 108.4886 110.2236 109.2721 108.8186 109.4059 110.5956 108.7236 109.2604 109.2832 109.6444 109.6949 110.2092 108.55 109.2945 109.967 109.4605 108.9358 110.5995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 9 9 9 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 12 12 12 23 23 23 24 24 24 25 25 25 14 14 14 24 24 24 25 25 25 14 14 14 23 23 23 25 25 25 14 14 14 23 23 23 24 24 24 1 1 1 5 5 5 26 26 26 1 1 1 4 4 4 26 26 26 3 3 8 8 27 27 3 3 7 7 27 27 3 3 3 28 28 28 29 29 29 5 5 11 11 30 30 5 5 10 10 30 30 4 4 15 15 4 4 10 10 4 4 16 16 4 4 11 11 1 1 1 31 31 31 32 32 32 6 6 7 7 6 6 8 8 7 7 41 41 8 8 42 42 10 10 43 43 11 11 44 44 15 15 45 45 16 16 46 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 5 26 4 5 26 4 5 26 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 9 39 40 9 39 40 9 39 40 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 7 8 27 7 8 27 7 8 27 6 28 29 6 28 29 6 28 29 10 15 10 15 10 15 11 16 11 16 11 16 10 11 30 10 11 30 10 11 30 7 17 7 17 7 17 8 18 8 18 8 18 6 17 6 17 19 41 19 41 6 18 6 18 20 42 20 42 2 39 40 2 39 40 2 39 40 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 -53.1195 -179.9152 63.7407 -174.0683 59.136 -57.2081 66.133 -60.6627 -177.0068 -52.8739 -175.2733 69.8772 67.0899 -55.3095 -170.1591 -176.3873 61.2133 -53.6362 52.8055 174.7186 -66.1615 -68.7213 53.1918 172.3117 175.9246 -62.1623 56.9576 -57.1881 62.0938 -178.826 64.8358 -175.8822 -56.8021 -177.2363 -57.9544 61.1258 65.3947 -172.4216 -57.4197 -176.1169 -53.9332 61.0687 -57.5299 64.6538 179.6557 173.8909 -67.0535 54.6784 56.1023 175.1579 -63.1102 -62.1935 56.862 178.5939 -179.4637 -59.8305 60.8286 -58.7589 60.8743 -178.4666 60.1758 179.8089 -59.532 -173.0232 -53.6955 67.8923 62.8173 -177.855 -56.2673 -55.3073 64.0203 -174.3919 -78.5007 167.0819 48.1902 49.5036 -64.9138 176.1945 168.1277 53.7103 -65.1814 138.2964 18.5986 -101.2825 8.6752 -111.0225 129.0964 -109.5111 130.7911 10.91 -56.5246 126.3231 54.1269 -123.0254 176.5547 -0.5976 61.9011 -119.3102 -54.1952 124.5936 -177.6898 1.0989 -62.6526 52.4294 174.9497 59.9598 175.0418 -62.4379 176.9806 -67.9374 54.5829 59.8706 -121.3657 -54.4738 124.2899 -179.672 -0.9083 -59.8684 121.051 54.3105 -124.77 179.5238 0.4432 0.1076 -178.7474 177.4352 -1.4197 177.9561 0.3674 1.0065 -176.5821 -0.092 179.0575 -178.9508 0.1987 -178.7036 -1.3062 -0.0041 177.3933 -170.3436 70.3894 -50.8991 -51.1988 -170.4658 68.2456 69.7303 -49.5368 -170.8253 -177.9549 0.6931 0.7315 179.3795 178.891 -0.3203 -0.1308 -179.3421 0.0717 -178.8556 177.6932 -1.2341 -0.2554 178.7278 -177.685 1.2982 0.3406 179.005 -178.315 0.3494 -0.1287 -179.2527 179.0874 -0.0366 -0.7476 -179.4129 178.1825 -0.4829 0.3248 179.4496 -178.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3086936 0.1763553 0.1419289 -10.21412 -10.21031 -10.20072 -10.19888 -10.17594 -10.14641 -10.12917 -10.11511 -10.10920 -10.10263 -10.10223 -10.09668 -10.09472 -10.08858 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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 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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 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -21.0854 1.9127 -2.3878 21.3062 -15.2827 -106.5001 -118.8758 7.5458 -12.3723 -6.0870 64.9368 -26.2805 -38.6563 7.5458 -12.3723 -6.0870 -398.5597 -21.5813 -12.5522 39.0395 -50.5112 21.9460 -26.3571 19.7570 26.5290 27.1935 -3438.0300 -2810.0698 -1290.7194 281.7232 -334.1661 -47.8617 -13.3947 0.0845 0.4601 -1141.4815 -1095.1091 -679.7336 -0.5496 59.4866 20.6028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2988206 0.1620604 0.1332796 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= 308 309 310 310 311 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 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= 23005 NPrTT= 115102 LenC2= 20490 LenP2D= 63383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.94D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 306 306 306 306 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1002.74761810956 -1002.50332694256 0.244291166997 -1002.98334598133 -0.480019038763 -1003.14468248019 -0.161336498869 -1003.14526581488 -0.000583334682 -1003.15001445829 -0.004748643414 -1003.15046939057 -0.000454932277 -1003.15059745206 -0.000128061488 -1003.15060720218 -0.000009750125 -1003.15046185311 0.000145349067 -1003.15047682047 -0.000014967352 -1003.15047128611 0.000005534360 -1003.15047814146 -0.000006855351 -1003.15047830214 -0.000000160679 -1003.15047830637 -0.000000004234 -1003.15047830718 -0.000000000805 -1003.15047830735 -0.000000000171 -1003.15047830735 -0.000000000001 -1003.15047831 18 9.991835393761e+02 -7.031762654817e+03 2.654907187363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. -8.29565043e+00 7.52515963e-01 -9.39421238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 1 1 -0.013927002 0.021075049 -0.005081479 -0.025048170 0.003042335 0.024652492 0.023631581 -0.009732270 -0.002760053 0.021629867 -0.005813752 -0.001573396 0.006724730 -0.017234744 -0.006683897 -0.002574098 -0.000264492 0.010943843 0.007085368 -0.016228264 -0.003088373 0.003416979 0.011096626 -0.011444127 0.007807370 0.013397962 -0.011641945 -0.005019761 -0.017699111 -0.001428261 -0.008287879 0.012967166 0.001478847 0.000439611 0.000588360 0.000368720 -0.042761937 0.034723313 -0.018496979 0.001513236 -0.005729013 -0.003207764 0.001227631 -0.003872528 0.007028732 -0.007032628 0.000052590 0.002598624 0.004682918 0.001483854 -0.005498164 0.005034440 0.001247673 -0.004977529 0.002257824 0.010938244 0.008736235 0.004729871 -0.013586899 0.002865363 0.004153948 0.012472447 0.005905708 0.002825819 -0.012962453 0.003850225 -0.001256051 -0.005057182 0.001107415 0.006161082 0.003805805 -0.003066283 -0.004605705 -0.003359708 -0.001686756 -0.004566920 -0.002971450 0.001095598 -0.007987503 0.000057626 0.003264548 -0.002706459 0.007672676 0.000076996 0.000419743 -0.002497465 -0.002352488 0.001854302 0.000776358 -0.004524755 -0.003066671 0.003275696 -0.001781562 0.003398873 -0.003696414 0.003611978 0.000120321 -0.003483456 -0.003683681 -0.003046510 0.003221920 -0.000466811 0.001878873 -0.000190765 -0.001868119 0.013716227 -0.005478866 0.005186003 0.007812754 -0.007634201 0.009007925 -0.006803671 0.003577805 -0.007484571 0.006517273 -0.002800195 -0.000912144 -0.000683064 0.000710485 -0.005069151 -0.005683440 -0.001150796 0.006909350 -0.005564731 -0.000850797 0.006480868 0.005591133 0.000000333 -0.004155142 0.005457623 0.000987312 -0.004298994 0.000494228 0.003588826 0.004410499 0.000274896 -0.004677696 0.002826694 0.003526300 0.003966413 0.001502996 0.003247561 -0.004240670 0.000035661 -0.003607371 0.000414866 0.001202733 0.000229754 0.004018477 0.000880428 -0.002959477 0.001894906 -0.003704613 -0.002734961 -0.001191219 0.001661739 -0.002881844 -0.001890518 -0.004036068 0.001292645 -0.005077422 -0.000085701 -0.001586527 -0.001373804 0.002902917 0.003390143 -0.003080397 0.002147297 0.001847459 0.002771421 0.002318373 0.042761937 0.008106350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.18885580965 -1003.18888020651 -0.000024396856 -1003.18887998843 0.000000218085 -1003.18888028136 -0.000000292936 -1003.18888028787 -0.000000006506 -1003.18888029025 -0.000000002385 -1003.18888029052 -0.000000000270 -1003.18888029043 0.000000000093 -1003.18888029 8 9.978346073538e+02 -6.912608967393e+03 2.596626077729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 V V V V V V V -14.408422 -14.383449 -10.245231 -10.237891 -10.212060 -10.211847 -10.207803 -10.204065 -10.196363 -10.181356 -10.147388 -10.130258 -10.116327 -10.106553 -10.105441 -10.099939 -10.097889 -10.094317 -10.093135 -10.085337 -10.084499 -10.082077 -10.081829 -10.081532 -10.078889 -1.204135 -1.176234 -1.022802 -0.999198 -0.958273 -0.948625 -0.948273 -0.945147 -0.929631 -0.916134 -0.904374 -0.893992 -0.858996 -0.854133 -0.852785 -0.838394 -0.825401 -0.781226 -0.767341 -0.756282 -0.750988 -0.740787 -0.737309 -0.730838 -0.722644 -0.717926 -0.707758 -0.698854 -0.689310 -0.671759 -0.664231 -0.656519 -0.646592 -0.643558 -0.639274 -0.630707 -0.627253 -0.626927 -0.623781 -0.622193 -0.618069 -0.613830 -0.611408 -0.605278 -0.602612 -0.595256 -0.588248 -0.582653 -0.578955 -0.573427 -0.567353 -0.558078 -0.549221 -0.543650 -0.531749 -0.521223 -0.501209 -0.498087 -0.493303 -0.482134 -0.473010 -0.470525 -0.411596 -0.408785 -0.405559 -0.392600 -0.277487 -0.236101 -0.229558 -0.227178 -0.218003 -0.212474 -0.209917 -0.201105 -0.198153 -0.193716 -0.191867 -0.185946 -0.182734 -0.174559 -0.169974 -0.161635 -0.148121 -0.134562 -0.131076 -0.129712 -0.122654 -0.119499 -0.115804 -0.109725 -0.107007 -0.100016 -0.092953 -0.087144 -0.084664 -0.080891 -0.080438 -0.072914 -0.071543 -0.067365 -0.060798 -0.056889 -0.053723 -0.049798 -0.044467 -0.041561 -0.033152 -0.031378 -0.028137 -0.023595 -0.020768 -0.019672 -0.015800 -0.007608 -0.002445 0.005621 0.007975 0.013277 0.017606 0.018812 0.024300 0.027746 0.033053 0.037144 0.041025 0.045716 0.050049 0.054011 0.056235 0.061813 0.068302 0.071183 0.077616 0.078761 0.083669 0.091017 0.096278 0.099705 0.104297 0.109490 0.110787 0.111909 0.118103 0.120914 0.131051 0.137096 0.141081 0.143939 0.144965 0.153073 0.155675 0.167064 0.173554 0.180025 0.182918 0.185801 0.193776 0.196814 0.204991 0.208048 0.210936 0.214855 0.219877 0.224986 0.228224 0.238747 0.244578 0.246212 0.249114 0.263671 0.273196 0.284020 0.284988 0.297717 0.302813 0.308573 0.320429 0.324045 0.330186 0.341695 0.346544 0.363791 0.372003 0.376082 0.388315 0.391088 0.398126 0.418965 0.423633 0.432301 0.447850 0.452694 0.456597 0.477490 0.487365 0.493886 0.503759 0.522218 0.535539 0.538511 0.548035 0.564137 0.576623 0.580755 0.601860 0.631064 0.636998 0.653039 0.662549 0.677546 0.678540 0.685824 0.707608 0.712472 0.734368 0.737943 0.747487 0.759574 0.762927 0.764052 0.767949 0.780542 0.799832 0.803612 0.811452 0.816253 0.832087 0.839691 0.848318 0.852573 0.866145 0.869431 0.879976 0.889840 0.896301 0.919212 0.926336 0.936551 0.948885 0.959174 0.961609 0.969920 0.972651 0.996507 1.000233 1.017744 1.029413 1.046417 1.050663 1.067862 1.080152 1.087720 1.101267 1.107329 1.120797 1.138229 1.161449 1.173022 1.189333 1.281861 1.312934 1.322011 1.385681 1.503076 22.116856 22.193868 22.231035 22.255124 22.302608 22.306427 22.313460 22.329756 22.347102 22.355879 22.375986 22.393948 22.402703 22.416900 22.428002 22.485814 22.511873 22.522807 22.525257 22.532969 22.563953 22.618367 22.631476 31.172036 31.231165 22.050560 22.050231 15.956744 15.956617 15.955838 15.955964 15.955818 15.959033 15.955516 15.954965 15.955419 15.956562 15.955967 15.952636 15.952623 15.952744 15.952917 15.954371 15.954602 15.954239 15.955831 15.954286 15.955850 15.955814 15.955845 1.777411 1.766806 1.346585 1.484947 1.493000 1.417824 1.430047 1.454381 1.411256 1.458792 1.498493 1.505495 1.620560 1.572691 1.630616 1.559637 1.534542 1.515837 1.399339 1.204215 1.166341 1.266130 1.269319 1.308373 1.502430 1.377094 1.346748 1.323534 1.132820 1.424745 1.145510 1.087850 1.087419 1.149444 1.114755 1.228590 1.176854 1.141912 1.144465 1.203771 1.170085 1.252995 1.227766 1.212129 1.216947 1.311095 1.274806 1.366507 1.406503 1.273769 1.241197 1.248936 1.330458 1.304084 1.284632 1.346629 1.128213 1.054397 1.366217 1.375397 1.418156 1.495454 1.213897 1.200887 1.182174 1.262405 1.895635 1.568940 1.520872 1.448332 1.420178 1.608406 1.655415 1.595735 1.685390 1.829713 1.443214 1.445687 1.689440 1.490318 1.657031 1.490060 1.160959 1.163146 1.251834 1.195724 1.280735 1.127684 1.219218 1.320739 1.216383 1.598651 1.544614 1.271579 1.281417 1.350117 1.305585 1.680910 1.471353 1.360442 1.553576 1.393210 1.359420 1.580576 1.192601 1.366540 1.369134 1.391636 1.512148 1.318814 1.402604 1.413266 1.401573 1.600690 1.382796 1.500007 1.515806 1.441925 1.451488 1.534166 1.638780 1.571729 1.274598 1.392631 1.505610 1.359289 1.444523 1.358243 1.574931 1.541975 1.226112 1.845326 1.510294 1.564725 1.410819 1.499077 1.330713 1.529226 1.269397 1.226719 1.656590 1.477258 1.371019 1.068497 1.628886 1.776274 1.480859 1.511353 1.570143 1.856883 1.628755 1.695378 1.685939 1.747145 1.462708 1.510089 2.124439 1.888449 1.638180 1.841625 1.675635 1.823744 1.758529 1.676804 2.281192 2.068281 1.812818 1.928252 1.896483 1.928639 1.964841 1.829236 2.016050 2.000324 2.117448 1.975512 1.893354 2.034114 2.021020 1.763073 1.942088 2.187864 2.269182 2.002567 2.190810 2.180542 2.232522 2.103467 2.080163 2.467317 3.253263 3.054364 2.147322 2.162612 1.992135 2.026675 1.918751 2.013881 2.309666 2.355161 2.688668 2.373507 2.456479 2.514353 2.702760 2.802676 2.813025 2.873072 2.841791 2.757236 2.718066 2.838981 2.767199 2.611715 2.849428 2.874732 2.848370 2.838789 2.821740 2.840570 2.842236 2.857622 2.760496 2.828821 2.877726 2.829801 2.906703 2.788044 2.961078 2.721683 2.872178 2.677773 2.783871 2.715095 2.847854 2.776900 2.892592 2.904200 2.730155 2.661695 2.655123 2.631749 2.728364 2.838790 2.624873 2.717036 2.700902 2.682505 2.709922 3.017119 2.800297 2.974711 2.941440 2.991829 3.016219 2.897263 2.863955 2.994012 2.970510 4.208423 3.029642 2.959620 4.081920 3.612027 57.408625 57.391807 57.402331 57.390573 57.398398 57.397631 57.405235 57.407248 57.392817 57.397244 57.408507 57.406114 57.403572 57.404059 57.390040 57.397325 57.388983 57.401582 57.402111 57.402627 57.391056 57.401891 57.392328 80.068163 80.065908 9.978346073538D+02 PT15523.500S 2017-04-28T12:37:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15945 0.83071 0.82707 0.80727 0.99051 1.02164 0.98523 0.15709 0.14811 0.15069 1.15942 0.83084 0.82691 0.77933 0.99708 1.00784 0.99730 0.17009 0.17909 0.16490 1.17441 0.81387 0.73247 0.59514 0.85237 0.80565 0.92017 0.12983 0.05141 0.06292 1.17423 0.81372 0.71238 0.73604 0.89908 0.90748 0.85412 0.19925 0.19850 0.16424 1.17426 0.81408 0.72073 0.65463 0.83838 0.94576 0.88918 0.03815 0.29834 0.17219 1.17424 0.81386 0.71364 0.75010 0.88889 0.87982 0.88657 0.21380 0.12250 0.12236 1.17429 0.81367 0.74769 0.37226 0.86704 0.85903 0.89507 -0.10791 0.00540 -0.08450 1.17430 0.81373 0.74765 0.35718 0.86584 0.88173 0.86978 -0.08494 -0.05844 -0.00699 1.17427 0.81401 0.73053 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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 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 H H -0.153702 -0.128995 -0.028142 -0.659820 -0.512332 -0.574820 0.420793 0.421753 -0.370494 0.377524 0.401165 -0.565436 -0.560510 -0.363863 -0.492957 -0.494596 -0.444552 -0.452130 -0.223986 -0.223714 -0.219293 -0.214423 -0.549147 -0.535219 -0.556134 0.281701 0.212685 0.234632 0.281955 0.298633 0.273863 0.298463 0.254405 0.264133 0.302320 0.308610 0.280851 0.250175 0.304144 0.286462 0.250209 0.236236 0.270978 0.268190 0.258074 0.254999 0.262911 0.262013 0.291282 0.262642 0.277293 0.285969 0.275714 0.275902 0.289537 0.275378 0.272675 2.00000 -8.46852093e+00 6.81986511e-01 -8.73936385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.5248 1.7334 -2.2213 21.7085 -7.9948 -105.5072 -117.1369 8.6215 -12.1969 -6.2691 68.8848 -28.6276 -40.2573 8.6215 -12.1969 -6.2691 -441.9469 -36.9025 -7.1536 28.4340 -47.3672 29.6263 -29.1872 24.2197 21.2952 39.8775 -3655.7178 -2833.0998 -1362.2654 299.3328 -380.7592 -156.0447 -54.2757 -17.4053 -14.0993 -1211.6375 -1163.8054 -701.3882 7.6489 57.4387 10.1161 0 -1003.1888803 9.203E-9 1.311E-5 51.2141944,-21.2839024,-29.9302921,6.4099008,-9.0680986,-4.6609128 C01 [X(C23H32N2)] -7.648369 0.5486692 -0.7690992 @ -0.000042753 0.000065037 -0.000009467 -0.000048001 -0.000006103 0.000011439 0.000062916 -0.000014556 -0.000012799 0.000007309 0.000004969 0.000006986 -0.000047563 0.000001023 -0.000009561 0.000024195 -0.000029146 0.000001773 -0.000001930 -0.000009523 -0.000007594 0.000005403 -0.000002492 -0.000006030 0.000001522 -0.000004621 0.000005724 -0.000008340 0.000004504 0.000022766 -0.000007883 0.000032567 -0.000018210 0.000007689 -0.000007285 0.000018677 0.000000902 -0.000042256 0.000000591 0.000031240 0.000002041 -0.000016389 -0.000000265 0.000008411 0.000001889 0.000003040 -0.000001682 -0.000005238 0.000004435 0.000009570 -0.000003925 0.000005706 -0.000001796 -0.000010694 -0.000005563 -0.000008847 0.000007400 0.000006451 0.000001556 -0.000010820 -0.000003563 0.000006675 0.000001207 0.000010081 0.000007736 -0.000011702 0.000017046 -0.000007854 0.000007666 0.000011113 -0.000008132 0.000000874 0.000017858 -0.000002797 0.000008387 0.000004019 0.000001215 0.000001404 -0.000000461 -0.000003683 -0.000001340 0.000003264 0.000004861 0.000000730 0.000001900 0.000009691 0.000000592 -0.000002899 0.000012132 -0.000004118 -0.000009857 -0.000002035 0.000014939 -0.000010951 -0.000006657 0.000009755 -0.000003307 0.000008671 -0.000000651 -0.000006549 0.000006450 0.000004899 -0.000007857 0.000012167 -0.000001244 -0.000012780 0.000009692 -0.000001031 -0.000015157 0.000010114 0.000011072 -0.000011685 0.000011330 0.000008030 -0.000005366 -0.000005013 0.000006520 -0.000006421 -0.000004218 0.000001848 0.000001716 -0.000006892 0.000004481 0.000006563 -0.000002008 -0.000006652 -0.000002966 0.000006445 0.000001253 0.000002715 0.000009997 -0.000009888 -0.000000433 -0.000002095 0.000005517 0.000007202 -0.000001388 -0.000014903 -0.000004178 0.000004881 0.000003502 0.000005260 0.000005785 -0.000015386 0.000000538 -0.000007901 0.000004264 0.000002891 -0.000002404 0.000004390 -0.000005336 -0.000004586 0.000005058 0.000006961 -0.000008585 -0.000003628 0.000002565 -0.000008494 -0.000003162 0.000004034 -0.000011886 -0.000005933 0.000002239 -0.000014157 0.000001039 0.000002567 -0.000007953 0.000001362 0.000000720 -0.000010478 0.000004331 304.25949999999983 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000024867 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.25949999999983 2 1 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3826.inp" -scrdir="/scratch/" chk=000024867-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 000024867 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000337 0.000072 0.074981 0.022915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.9593708593 314 728 314 91 91 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 C23H32N2(2+) 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 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,12,13,21,22,19,20,17,18,15,16,14,9,5,10,11,7,8,6,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.4,25.4/rA:57N4N4CCCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1;s6s7;s6s8;s1;s1;s2s9;s7;s8;s10;s11;s15;s16;s17s19;s18s20;s2;s2;s2;s3;s4;s5;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2988206 0.1620604 0.1332796 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= 23005 NPrTT= 115102 LenC2= 20490 LenP2D= 63383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.94D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 305 306 306 306 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1002.79751513566 -1002.52334552844 0.274169607223 -1003.04025822812 -0.516912699680 -1003.18378993478 -0.143531706663 -1003.18583975611 -0.002049821327 -1003.18847584876 -0.002636092649 -1003.18886393221 -0.000388083454 -1003.18897801274 -0.000114080527 -1003.18898503669 -0.000007023950 -1003.18898588561 -0.000000848922 -1003.18877736675 0.000208518864 -1003.18878902857 -0.000011661827 -1003.18878807688 0.000000951690 -1003.18878920412 -0.000001127235 -1003.18878921858 -0.000000014458 -1003.18878921978 -0.000000001204 -1003.18878921994 -0.000000000160 -1003.18878921993 0.000000000013 -1003.18878921992 0.000000000009 -1003.18878922 19 9.978351172353e+02 -6.912609263824e+03 2.596625986509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 939523208 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= 790000000 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= 2.03D-14 1.00D-09 XBig12= 3.86D+02 8.04D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 8.35D+01 1.57D+00. 171 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.47D-01 4.47D-02. 171 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.97D-05 5.84D-04. 79 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 6.90D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 6.05D-13 4.14D-08. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 8.36D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 769 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.234 -4.792 262.744 13.883 7.311 206.870 443.760 -14.394 457.712 67.572 18.859 398.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14077.100S 2017-04-28T13:36:49.000+02:00 -14.40842 -14.38344 -10.24523 -10.23789 -10.21206 -10.21185 -10.20780 -10.20405 -10.19636 -10.18136 -10.14738 -10.13025 -10.11633 -10.10654 -10.10543 -10.09993 -10.09790 -10.09432 -10.09314 -10.08533 -10.08450 -10.08208 -10.08183 -10.08154 -10.07889 -1.20413 -1.17623 -1.02280 -0.99920 -0.95827 -0.94862 -0.94827 -0.94515 -0.92963 -0.91613 -0.90438 -0.89399 -0.85900 -0.85413 -0.85279 -0.83840 -0.82540 -0.78122 -0.76734 -0.75628 -0.75099 -0.74078 -0.73731 -0.73084 -0.72265 -0.71793 -0.70776 -0.69885 -0.68931 -0.67176 -0.66423 -0.65651 -0.64659 -0.64356 -0.63927 -0.63071 -0.62726 -0.62693 -0.62378 -0.62219 -0.61807 -0.61383 -0.61141 -0.60528 -0.60261 -0.59526 -0.58825 -0.58265 -0.57896 -0.57343 -0.56735 -0.55808 -0.54922 -0.54365 -0.53175 -0.52122 -0.50121 -0.49808 -0.49330 -0.48213 -0.47301 -0.47053 -0.41160 -0.40879 -0.40556 -0.39260 -0.27748 -0.23611 -0.22956 -0.22718 -0.21801 -0.21247 -0.20992 -0.20110 -0.19815 -0.19371 -0.19186 -0.18595 -0.18273 -0.17456 -0.16998 -0.16164 -0.14812 -0.13456 -0.13107 -0.12971 -0.12265 -0.11950 -0.11581 -0.10972 -0.10701 -0.10002 -0.09295 -0.08715 -0.08466 -0.08088 -0.08043 -0.07291 -0.07154 -0.06736 -0.06080 -0.05689 -0.05373 -0.04980 -0.04447 -0.04156 -0.03315 -0.03139 -0.02814 -0.02359 -0.02077 -0.01968 -0.01580 -0.00761 -0.00245 0.00562 0.00798 0.01327 0.01761 0.01882 0.02430 0.02774 0.03304 0.03713 0.04102 0.04571 0.05004 0.05401 0.05624 0.06181 0.06829 0.07118 0.07762 0.07877 0.08366 0.09101 0.09627 0.09969 0.10429 0.10949 0.11078 0.11191 0.11810 0.12091 0.13105 0.13709 0.14111 0.14393 0.14496 0.15308 0.15567 0.16706 0.17355 0.18004 0.18293 0.18580 0.19378 0.19683 0.20499 0.20804 0.21095 0.21486 0.21991 0.22500 0.22824 0.23877 0.24461 0.24623 0.24912 0.26369 0.27320 0.28403 0.28499 0.29774 0.30281 0.30859 0.32046 0.32407 0.33021 0.34169 0.34656 0.36379 0.37201 0.37610 0.38832 0.39110 0.39813 0.41896 0.42362 0.43229 0.44785 0.45269 0.45660 0.47750 0.48737 0.49387 0.50377 0.52222 0.53554 0.53851 0.54804 0.56416 0.57664 0.58075 0.60188 0.63107 0.63700 0.65304 0.66255 0.67754 0.67853 0.68583 0.70761 0.71248 0.73437 0.73793 0.74749 0.75957 0.76292 0.76406 0.76795 0.78054 0.79983 0.80361 0.81146 0.81625 0.83208 0.83968 0.84831 0.85256 0.86614 0.86943 0.87998 0.88983 0.89629 0.91921 0.92634 0.93656 0.94889 0.95918 0.96161 0.96992 0.97265 0.99650 1.00024 1.01774 1.02940 1.04642 1.05066 1.06786 1.08015 1.08769 1.10126 1.10731 1.12079 1.13821 1.16145 1.17301 1.18933 1.28186 1.31293 1.32201 1.38568 1.50307 22.11686 22.19387 22.23104 22.25512 22.30261 22.30642 22.31346 22.32976 22.34710 22.35588 22.37599 22.39395 22.40270 22.41690 22.42801 22.48582 22.51188 22.52281 22.52526 22.53297 22.56396 22.61837 22.63148 31.17204 31.23117 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 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 H H -0.153675 -0.128953 -0.028006 -0.659427 -0.512223 -0.574913 0.420605 0.421618 -0.370661 0.377707 0.401075 -0.565402 -0.560411 -0.363858 -0.493014 -0.494566 -0.444657 -0.452004 -0.223973 -0.223696 -0.219276 -0.214457 -0.549248 -0.535190 -0.556133 0.281594 0.212603 0.234589 0.281952 0.298621 0.273893 0.298506 0.254386 0.264109 0.302305 0.308596 0.280804 0.250153 0.304151 0.286468 0.250217 0.236203 0.271017 0.268174 0.258064 0.254994 0.262903 0.262026 0.291308 0.262656 0.277306 0.285964 0.275706 0.275899 0.289547 0.275375 0.272650 2.00000 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 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 -0.153675 -0.128953 0.253588 -0.446824 0.004318 -0.276292 0.420605 0.421618 0.201738 0.377707 0.401075 0.255399 0.279143 0.226760 -0.242797 -0.258363 -0.173640 -0.183830 0.034091 0.031298 0.043627 0.047569 0.282022 0.302379 0.281438 2.00000 -7.59713491e+00 -9.82834556e-01 8.41620632e-01 2.64233517e+02 -4.79216961e+00 2.62744424e+02 1.38829477e+01 7.31127405e+00 2.06869807e+02 -19.3335 -10.1505 -6.8826 -0.0008 -0.0006 -0.0006 22.6141 27.2282 28.5967 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 18.2142 26.7448 28.1814 64.4516 75.6853 90.7017 133.7756 138.9186 142.1590 151.7732 165.7533 185.3189 196.2610 200.5125 241.4309 256.8636 271.4834 274.1108 281.3013 304.3541 307.1218 336.0352 341.8922 349.8451 367.7949 379.8119 393.8167 427.4993 430.2922 442.1807 454.4786 465.5143 487.4579 493.3603 501.1723 541.5592 561.6140 577.1420 594.5120 622.4236 643.1614 670.2321 721.7372 727.9857 749.5622 760.7760 763.2594 774.8856 785.4606 793.3987 813.4094 822.8439 835.2068 867.1576 877.9738 883.4568 892.5465 898.7374 905.3991 910.9027 929.8740 951.8402 957.5187 960.9467 967.9193 992.1798 1006.4283 1008.2280 1020.9331 1024.3838 1036.2296 1040.2582 1042.4460 1059.8607 1082.2800 1090.1655 1106.1219 1113.8217 1118.6495 1141.5348 1154.9879 1167.0592 1170.9567 1174.0201 1178.8499 1182.5848 1187.0462 1195.0151 1201.9678 1209.2325 1213.8418 1216.2525 1222.4547 1224.1756 1245.6855 1262.4600 1292.2941 1304.5794 1309.8530 1321.1097 1329.7704 1334.9149 1346.2229 1353.2234 1392.5611 1394.6371 1397.8868 1417.2401 1423.6537 1426.5784 1435.9357 1445.5150 1448.1179 1450.1252 1452.6505 1454.9713 1458.7472 1460.2685 1461.0428 1463.3268 1469.9819 1472.2665 1476.5265 1481.3281 1483.6634 1488.3123 1489.8173 1497.0688 1500.4096 1594.4590 1600.4122 1606.9452 1615.9192 3013.7096 3016.2605 3023.4004 3024.0022 3025.9535 3026.5258 3027.1971 3029.8972 3033.9275 3039.9223 3077.7500 3080.1878 3097.0482 3110.8451 3112.0904 3116.1812 3135.4688 3139.0252 3142.9670 3144.0361 3144.6784 3145.4566 3146.4097 3149.8427 3152.2694 3154.6161 3155.7872 3158.4719 3158.8604 3161.6544 3177.5424 3177.8792 4.0063 3.0628 3.6282 4.5895 3.1804 2.2744 2.3167 3.8153 2.0513 1.8769 1.8733 1.9734 3.3898 1.5870 1.2096 1.1627 1.8777 2.0636 1.8497 2.3868 2.7391 2.4768 2.3781 3.8347 4.2594 2.7265 2.5626 2.6811 3.0322 3.3629 3.0757 2.6925 4.1826 3.4536 3.6935 3.0046 3.9759 3.5308 3.8638 4.6048 6.5408 3.8113 4.5006 5.0608 4.0509 1.7438 1.5745 1.7767 2.3684 2.2602 3.3920 2.4394 3.0065 3.2048 3.1952 1.3637 1.8087 2.6794 3.4198 3.1271 2.7508 2.5417 1.4271 1.4905 2.4222 2.1858 1.3453 1.3390 2.5372 2.2649 1.5889 1.2278 3.1533 2.0221 1.5348 1.4311 1.6534 1.5090 1.9254 1.5485 1.3392 2.6169 1.6052 1.3958 1.2349 1.1010 1.2124 1.4395 1.5557 1.7529 2.0562 1.7836 1.7574 1.4528 1.9111 1.8348 1.4412 1.3775 1.3755 1.4311 1.4172 1.1706 1.2300 1.2672 6.0999 6.6724 1.2216 1.1388 1.1438 1.1651 1.1069 1.1297 1.9997 1.1516 2.3123 1.0503 1.0759 1.0917 1.1904 1.7516 1.0940 1.0932 1.3296 1.5873 1.1297 1.0550 1.0510 1.0569 1.0635 6.1946 6.9885 6.8897 7.0421 1.0825 1.0646 1.0647 1.0363 1.0344 1.0449 1.0348 1.0428 1.0519 1.0581 1.0928 1.0998 1.1058 1.0902 1.0903 1.1065 1.1052 1.1059 1.0901 1.1059 1.0899 1.1054 1.1061 1.1067 1.1059 1.1057 1.1028 1.0927 1.0925 1.1035 1.1000 1.0999 0.0008 0.0013 0.0017 0.0112 0.0107 0.0110 0.0244 0.0434 0.0244 0.0255 0.0303 0.0399 0.0769 0.0376 0.0415 0.0452 0.0815 0.0914 0.0862 0.1303 0.1522 0.1648 0.1638 0.2765 0.3395 0.2317 0.2342 0.2887 0.3308 0.3874 0.3743 0.3438 0.5856 0.4953 0.5466 0.5192 0.7389 0.6929 0.8046 1.0511 1.5941 1.0087 1.3813 1.5802 1.3410 0.5947 0.5404 0.6285 0.8609 0.8383 1.3223 0.9731 1.2357 1.4199 1.4511 0.6271 0.8489 1.2751 1.6517 1.5287 1.4014 1.3568 0.7709 0.8110 1.3370 1.2678 0.8028 0.8020 1.5581 1.4003 1.0052 0.7828 2.0190 1.3383 1.0592 1.0021 1.1919 1.1030 1.4196 1.1889 1.0525 2.1001 1.2968 1.1335 1.0111 0.9072 1.0065 1.2112 1.3242 1.5102 1.7850 1.5545 1.5473 1.2828 1.7473 1.7229 1.4181 1.3813 1.3905 1.4717 1.4765 1.2290 1.3134 1.3672 6.9695 7.6463 1.4065 1.3477 1.3658 1.3970 1.3447 1.3908 2.4707 1.4268 2.8749 1.3100 1.3489 1.3715 1.4972 2.2099 1.3928 1.3961 1.7079 2.0521 1.4652 1.3768 1.3744 1.3956 1.4106 9.2788 10.5462 10.4822 10.8340 5.7928 5.7065 5.7340 5.5833 5.5805 5.6389 5.5874 5.6406 5.7049 5.7609 6.0988 6.1478 6.2494 6.2162 6.2215 6.3305 6.4018 6.4202 6.3446 6.4408 6.3501 6.4439 6.4516 6.4696 6.4744 6.4829 6.4706 6.4228 6.4228 6.4993 6.5437 6.5446 0.7249 0.7873 3.4007 0.3752 2.7538 3.0298 0.7096 0.3685 0.0198 0.3048 0.2307 2.1354 2.5272 0.8495 0.5795 0.0460 0.8563 1.5238 0.2370 0.0755 0.1242 0.4001 0.1285 3.5699 0.0100 0.0775 0.1720 1.4358 1.1190 1.9529 0.9242 1.5881 2.3988 1.3501 1.9000 2.4534 13.9380 15.6467 7.3913 28.8830 0.8734 16.1309 0.4484 8.4290 0.9675 16.7119 30.6468 61.8526 15.8975 42.5529 0.9888 19.9001 4.5067 11.6108 21.2552 0.6565 4.6514 22.3445 0.3853 17.4954 19.6166 2.6182 1.9082 3.9224 4.2867 12.4638 0.2403 0.0679 0.8203 2.0301 0.5050 0.0270 2.6089 2.5704 0.6984 0.8353 1.0700 0.4973 9.7056 0.1776 8.0503 8.9462 2.6998 0.8364 2.6279 1.1840 0.1644 2.4351 3.8197 2.5975 3.9010 0.5416 1.4916 4.1995 3.1556 0.4353 6.9856 0.1418 0.4915 0.9236 1.0323 3.3061 10.8449 6.2273 0.3575 0.0645 0.8410 34.0423 19.5976 16.7265 6.7327 8.1604 15.7723 2.7898 1.3156 0.9360 7.5127 2.3305 6.3751 16.3184 50.2514 32.9714 4.8525 11.3193 21.8390 40.5149 56.1467 47.7467 117.8862 0.0130 0.4745 2.1239 1.5754 14.7029 29.7910 21.8594 2.1623 2.2673 23.8093 10.2668 34.8024 13.0808 6.7282 8.2475 14.0129 0.2344 5.8200 20.5936 2.2905 4.8330 0.7033 0.6532 0.4249 0.5406 0.7567 0.3323 2.5095 1.3448 4.2102 0.7555 4.3614 5.4982 8.8607 8.4310 4.7898 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 1 1 -0.02 -0.04 -0.06 -0.02 0.08 0.06 -0.01 -0.05 -0.04 0.02 -0.07 -0.03 -0.03 -0.05 -0.02 -0.02 0.00 0.02 0.06 -0.04 0.00 -0.02 -0.05 -0.03 -0.03 0.01 -0.04 0.04 0.01 0.03 -0.05 0.00 0.01 -0.01 -0.07 -0.05 -0.04 -0.04 -0.10 0.03 0.04 -0.02 0.12 -0.05 0.01 -0.03 -0.06 -0.06 0.08 0.05 0.05 -0.09 0.02 0.02 0.16 -0.01 0.04 -0.07 -0.04 -0.05 0.14 0.04 0.06 -0.10 0.00 -0.01 -0.03 0.16 0.16 0.07 0.11 0.03 -0.12 0.01 0.05 0.00 -0.04 -0.06 0.04 -0.10 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