Gaussian 09 GINC-KIMIK2156 CBGUSER 000005596 EM64L-G09RevD.01 14-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 362.2723999999997 1 1 AuxInfo=1/0/N:28,29,24,26,25,27,14,15,20,22,21,23,7,8,9,10,11,12,18,19,5,6,13,16,17,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,24.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s11s12;s9;s10s14;s1s2;s3s16;s17;s17;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5101.inp" -scrdir="/scratch/" chk=000005596.chk nprocshared=12 mem=21GB #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 000005596 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R61 R62 R63 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 13 16 16 17 49 5 6 9 10 7 11 30 8 12 31 8 32 33 34 35 14 36 37 15 38 39 13 40 41 13 42 43 44 15 45 46 47 48 17 18 19 20 22 21 23 24 50 25 51 26 52 27 53 28 54 29 55 28 56 29 57 58 59 1.4237 1.3732 1.2254 1.4421 0.9733 1.544 1.5346 1.5271 1.5428 1.5383 1.5377 1.0946 1.5341 1.5386 1.095 1.5333 1.0962 1.0953 1.0951 1.0966 1.5144 1.0968 1.0905 1.5209 1.0923 1.0962 1.534 1.0955 1.0973 1.5343 1.0979 1.0969 1.0983 1.5191 1.0942 1.0964 1.0959 1.0949 1.5309 1.5306 1.5305 1.3757 1.3758 1.3759 1.3759 1.3949 1.0851 1.3948 1.0833 1.3949 1.0853 1.3949 1.0839 1.3947 1.0861 1.3948 1.0861 1.3949 1.0862 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A115 A116 A117 A118 A119 13 17 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 8 8 32 6 6 6 7 7 34 4 4 4 14 14 36 4 4 4 15 15 38 5 5 5 13 13 40 6 6 6 13 13 42 1 1 1 11 11 12 9 9 9 15 15 45 10 10 10 14 14 47 1 1 2 3 3 3 16 16 18 17 17 20 17 17 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 49 6 9 10 9 10 10 7 11 30 11 30 30 8 12 31 12 31 31 8 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 13 40 41 40 41 41 13 42 43 42 43 43 11 12 44 12 44 44 15 45 46 45 46 46 14 47 48 47 48 48 2 17 17 16 18 19 18 19 19 20 22 22 21 23 23 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 29 55 55 28 56 56 29 57 57 26 58 58 27 59 59 115.9741 109.1821 100.2394 116.9987 112.1693 115.0985 112.577 100.3579 102.5053 109.6361 109.4016 110.3574 112.9194 111.6175 102.4289 108.8841 109.1677 111.6652 113.0179 111.2338 105.6189 110.7259 112.4838 109.866 111.8566 106.3468 105.6825 112.5346 110.2395 112.0449 109.5134 106.8434 104.2112 106.9489 111.963 110.9652 113.3012 109.2096 105.0169 111.0484 107.1334 112.9536 110.7334 109.7239 113.006 110.4876 107.8543 111.0365 109.6363 104.4142 113.278 109.4863 110.5923 108.5384 110.048 104.5071 109.0695 110.063 107.7244 113.2341 109.2107 107.3825 105.4782 111.7414 110.2682 112.1757 109.8796 107.3229 106.3213 110.8206 110.7042 110.1646 111.7821 107.0982 124.3916 110.7047 124.8799 98.7176 110.2451 109.6402 113.9922 112.6911 110.8896 118.5884 118.5898 122.8218 118.5979 118.6012 122.801 118.5931 123.1157 118.2872 118.602 123.0669 118.3117 118.5807 122.51 118.9054 118.5925 124.083 117.3194 119.9965 120.015 119.9883 119.9998 120.0191 119.9801 120.0022 120.0118 119.9857 120.0017 120.041 119.957 120.0057 119.999 119.9952 120.003 119.9979 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 16 16 16 13 13 49 49 49 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 30 30 30 4 4 4 7 7 7 30 30 30 4 4 4 12 12 12 31 31 31 4 4 4 8 8 8 31 31 31 5 5 5 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 9 9 9 45 45 45 46 46 46 1 1 1 2 2 2 3 3 16 16 19 19 3 3 16 16 18 18 17 17 22 22 17 17 20 20 17 17 23 23 17 17 21 21 18 18 50 50 19 19 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 57 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27 27 13 13 13 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 11 12 44 2 17 16 18 19 7 11 30 7 11 30 7 11 30 8 12 31 8 12 31 8 12 31 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 8 32 33 8 32 33 8 32 33 13 40 41 13 40 41 13 40 41 7 34 35 7 34 35 7 34 35 13 42 43 13 42 43 13 42 43 6 34 35 6 34 35 6 34 35 15 45 46 15 45 46 15 45 46 14 47 48 14 47 48 14 47 48 1 12 44 1 12 44 1 12 44 1 11 44 1 11 44 1 11 44 10 47 48 10 47 48 10 47 48 3 18 19 3 18 19 20 22 20 22 20 22 21 23 21 23 21 23 24 50 24 50 26 52 26 52 25 51 25 51 27 53 27 53 28 54 28 54 29 55 29 55 28 56 28 56 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 59 57.4221 -177.7851 -61.0012 29.9933 -148.3017 54.9006 174.5707 -63.0753 -45.4567 71.7669 -165.5247 -170.6122 -53.3886 69.3198 74.2055 -168.5708 -45.8625 46.3637 -71.9915 166.3977 172.8071 54.4519 -67.159 -73.0021 168.6427 47.0319 -78.892 163.5249 43.9355 163.7883 46.2053 -73.3842 42.6846 -74.8985 165.5121 86.9088 -35.4947 -155.2994 -160.9245 76.672 -43.1327 -38.0373 -160.4409 79.7544 27.3451 -91.5395 149.6256 -89.3625 151.7529 32.918 144.9391 26.0545 -92.7804 -57.2708 67.8259 -178.6249 54.9146 -179.9887 -66.4395 -178.655 -53.5582 59.9909 -29.8039 -152.3898 88.4443 86.5659 -36.02 -155.1858 -147.122 90.2921 -28.8738 58.6325 179.9229 -65.444 -53.7412 67.5492 -177.8177 178.9769 -59.7327 54.9005 1.3948 124.2929 -117.3371 120.8492 -116.2527 2.1173 -121.2871 1.611 119.9809 -31.6132 -153.7591 86.9671 83.1631 -38.9828 -158.2565 -153.5612 84.2929 -34.9809 19.5002 -100.2119 141.103 140.6613 20.9491 -97.7359 -95.8203 144.4675 25.7825 161.5557 38.6394 -80.9564 36.7567 -86.1595 154.2447 -78.1029 158.9809 39.3851 -161.7666 -39.4017 81.2363 76.4112 -161.2239 -40.586 -37.3938 84.9711 -154.391 7.2535 127.3915 -113.659 129.1192 -110.7428 8.2067 -111.5862 8.5519 127.5013 85.122 -31.7137 -159.2401 -93.1629 150.0014 22.475 -148.3929 31.5898 -38.4567 141.5259 89.9919 -90.0254 178.0353 -1.9881 69.1517 -110.8718 -59.9954 119.9812 179.9875 -0.7534 0.0056 179.2647 -179.9832 0.747 -0.0013 -179.2711 179.9854 -1.6475 0.0098 178.377 -179.9847 -0.8244 -0.0092 179.1511 -0.0109 179.8193 -179.3063 0.5239 -0.0062 179.6379 -178.4519 1.1922 0.0024 -179.8212 179.299 -0.5245 0.0049 179.8348 -179.2124 0.6176 0.0121 179.9134 -179.8181 0.0832 0.0023 179.9529 -179.6419 0.3087 -0.0078 -179.9091 179.8158 -0.0855 -0.0016 -179.9523 -179.8317 0.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 23064 LenP2D= 70052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.99D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00294 0.00392 0.00412 0.00452 0.00491 0.00543 0.00934 0.00942 0.01398 0.01674 0.01732 0.01949 0.02007 0.02077 0.02122 0.02152 0.02157 0.02158 0.02159 0.02160 0.02169 0.02170 0.02190 0.02208 0.02227 0.02235 0.02297 0.02305 0.02318 0.02380 0.02390 0.02450 0.02624 0.02770 0.03399 0.03904 0.04090 0.04179 0.04284 0.04334 0.04514 0.04606 0.04673 0.04725 0.04862 0.04928 0.04995 0.05141 0.05266 0.05379 0.05450 0.05487 0.05634 0.05758 0.05919 0.06191 0.06520 0.06965 0.07130 0.07149 0.07179 0.07214 0.07274 0.07300 0.07308 0.08052 0.08160 0.08223 0.08472 0.08702 0.08958 0.09079 0.09693 0.09855 0.10008 0.10997 0.11266 0.12203 0.14452 0.14532 0.15523 0.15699 0.15952 0.15992 0.15997 0.15997 0.15999 0.16001 0.16005 0.16054 0.16068 0.17248 0.17699 0.19379 0.19861 0.20029 0.21946 0.22000 0.22006 0.22022 0.22709 0.23430 0.23614 0.23862 0.24468 0.25660 0.25777 0.26401 0.26500 0.26575 0.26828 0.27134 0.27549 0.27966 0.28450 0.28567 0.28829 0.28869 0.29735 0.29826 0.30493 0.30979 0.31300 0.33143 0.33590 0.33919 0.33950 0.34027 0.34046 0.34063 0.34085 0.34104 0.34115 0.34138 0.34171 0.34206 0.34229 0.34249 0.34250 0.34300 0.34324 0.34519 0.34628 0.35148 0.35262 0.35265 0.35268 0.35271 0.35274 0.35343 0.35390 0.35454 0.35550 0.36554 0.40368 0.42527 0.42541 0.43304 0.43920 0.46243 0.46480 0.46624 0.46737 0.48726 0.49319 0.49859 0.50232 0.50467 0.52522 0.92343 RFO step: Lambda=-8.31019770D-08. 1 2 0.00102161 0.00000041 0.00000016 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 A115 A116 A117 A118 A119 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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.80598 2.65294 2.36485 2.82258 1.87672 2.96046 2.93916 2.90524 2.92121 2.94160 2.91014 2.08253 2.93418 2.91748 2.08513 2.96387 2.08279 2.08180 2.08171 2.08337 2.91175 2.08734 2.07219 2.92439 2.07544 2.08536 2.93267 2.08756 2.08572 2.91696 2.08652 2.08649 2.08976 2.95609 2.08132 2.08413 2.08241 2.08205 2.93686 2.90350 2.90163 2.67673 2.67235 2.67542 2.68496 2.66696 2.07167 2.67200 2.06736 2.67171 2.06573 2.66359 2.07020 2.67387 2.07028 2.66846 2.06975 2.67130 2.07101 2.67439 2.06959 2.07037 2.06962 2.01940 1.87551 1.74617 2.02920 1.94050 2.01674 1.96732 1.77280 1.77984 1.91205 1.88649 1.95408 1.98013 1.94244 1.78116 1.90044 1.88285 1.97561 1.98129 1.93279 1.84063 1.95182 1.91246 1.94442 1.95719 1.85897 1.83719 1.92357 1.93956 1.95701 1.94081 1.86707 1.82730 1.85028 1.93911 1.95061 1.99659 1.89423 1.84090 1.91724 1.85610 1.99054 1.95366 1.89988 1.94863 1.95061 1.88686 1.91355 1.90815 1.85300 1.95398 1.88764 1.94222 1.91587 1.91026 1.85084 1.90403 1.83750 1.88464 1.97942 1.90912 1.94537 1.83698 1.92677 1.93591 1.95932 1.93728 1.86887 1.84235 1.94579 1.91784 1.93956 1.95170 1.86793 2.12635 1.95280 2.19807 1.76753 1.86954 1.92297 1.96880 1.97339 1.94996 2.08535 2.11107 2.08675 2.16239 2.03883 2.08151 2.09954 2.09411 2.08923 2.09715 2.10624 2.07961 2.09566 2.07847 2.10866 2.10221 2.08372 2.09716 2.09707 2.09108 2.09487 2.10103 2.08824 2.09388 2.10041 2.08962 2.09308 2.09622 2.09123 2.09571 2.08688 2.09712 2.09900 2.08820 2.09737 2.09762 1.33655 -2.81670 -0.73675 0.07251 -2.95846 1.45293 -2.76462 -0.64018 -0.82023 1.25239 -2.91150 -3.00472 -0.93210 1.18719 1.26188 -2.94869 -0.82940 0.83748 -1.25541 2.92917 3.03050 0.93761 -1.16101 -1.22490 2.96539 0.86678 -1.38574 2.83278 0.77815 2.85814 0.79348 -1.26116 0.72299 -1.34167 2.88688 1.50784 -0.64474 -2.69799 -2.83079 1.29981 -0.75344 -0.66193 -2.81452 1.41542 0.49168 -1.62450 2.60154 -1.55084 2.61616 0.55902 2.51585 0.39967 -1.65747 -1.02967 1.12084 -3.12924 0.93163 3.08214 -1.16793 -3.11489 -0.96438 1.06873 -0.53519 -2.64880 1.56769 1.50417 -0.60944 -2.67614 -2.55636 1.61321 -0.45348 1.05343 -3.11679 -1.09053 -0.91442 1.19854 -3.05838 3.12092 -1.04930 0.97696 0.02413 2.11573 -2.07792 2.14512 -2.04647 0.04306 -2.05627 0.03533 2.12486 -0.51126 -2.62924 1.58527 1.48394 -0.63404 -2.70271 -2.63791 1.52729 -0.54137 0.35307 -1.75490 2.46029 2.45833 0.35035 -1.71763 -1.65817 2.51704 0.44905 2.78366 0.74184 -1.44157 0.61224 -1.42958 2.67020 -1.41249 2.82888 0.64547 -2.83406 -0.75368 1.41013 1.35258 -2.85023 -0.68642 -0.67206 1.40832 -2.71106 0.09505 2.20708 -1.98992 2.19166 -1.97949 0.10670 -2.00057 0.11146 2.19765 1.73348 -0.25906 -2.49283 -1.29200 2.99864 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0.00048 -0.00033 -0.00062 -0.00023 -0.00053 -0.00014 -0.00009 -0.00012 -0.00007 0.00002 0.00003 -0.00024 -0.00023 -0.00008 -0.00007 -0.00015 -0.00014 0.00001 0.00012 0.00031 0.00042 0.00024 0.00027 0.00019 0.00022 -0.00024 -0.00010 -0.00025 -0.00011 -0.00013 -0.00016 -0.00014 -0.00017 0.00022 0.00008 0.00012 -0.00003 2.80629 2.65291 2.36485 2.82200 1.87668 2.96058 2.93901 2.90533 2.92120 2.94159 2.91010 2.08252 2.93422 2.91747 2.08515 2.96387 2.08280 2.08181 2.08173 2.08335 2.91171 2.08737 2.07221 2.92443 2.07543 2.08537 2.93264 2.08757 2.08572 2.91701 2.08652 2.08648 2.08973 2.95610 2.08133 2.08414 2.08241 2.08205 2.93710 2.90354 2.90173 2.67678 2.67238 2.67546 2.68501 2.66693 2.07166 2.67199 2.06737 2.67173 2.06574 2.66361 2.07022 2.67390 2.07029 2.66846 2.06975 2.67128 2.07101 2.67439 2.06959 2.07038 2.06962 2.01928 1.87578 1.74618 2.02917 1.94052 2.01667 1.96743 1.77277 1.77989 1.91198 1.88649 1.95409 1.98015 1.94243 1.78126 1.90041 1.88289 1.97556 1.98129 1.93275 1.84065 1.95180 1.91247 1.94443 1.95714 1.85899 1.83717 1.92353 1.93960 1.95697 1.94087 1.86708 1.82728 1.85021 1.93913 1.95054 1.99678 1.89417 1.84090 1.91728 1.85607 1.99059 1.95362 1.89986 1.94864 1.95055 1.88684 1.91357 1.90819 1.85303 1.95401 1.88755 1.94230 1.91585 1.91024 1.85085 1.90394 1.83740 1.88458 1.97949 1.90923 1.94543 1.83694 1.92678 1.93592 1.95937 1.93729 1.86883 1.84237 1.94580 1.91781 1.93953 1.95172 1.86794 2.12652 1.95304 2.19767 1.76782 1.86964 1.92318 1.96865 1.97300 1.94997 2.08553 2.11091 2.08674 2.16241 2.03889 2.08144 2.09951 2.09402 2.08933 2.09720 2.10620 2.07961 2.09569 2.07842 2.10867 2.10223 2.08375 2.09709 2.09710 2.09111 2.09481 2.10103 2.08824 2.09388 2.10037 2.08960 2.09313 2.09623 2.09123 2.09570 2.08689 2.09706 2.09905 2.08819 2.09736 2.09763 1.33615 -2.81712 -0.73718 0.07234 -2.95863 1.45302 -2.76452 -0.63988 -0.82010 1.25253 -2.91142 -3.00450 -0.93187 1.18737 1.26215 -2.94841 -0.82917 0.83737 -1.25550 2.92911 3.03031 0.93744 -1.16113 -1.22509 2.96522 0.86665 -1.38562 2.83302 0.77850 2.85833 0.79378 -1.26074 0.72310 -1.34144 2.88722 1.50784 -0.64482 -2.69805 -2.83070 1.29981 -0.75341 -0.66188 -2.81455 1.41541 0.49158 -1.62462 2.60141 -1.55089 2.61610 0.55894 2.51579 0.39959 -1.65757 -1.02961 1.12087 -3.12922 0.93171 3.08219 -1.16789 -3.11479 -0.96431 1.06879 -0.53515 -2.64868 1.56780 1.50420 -0.60933 -2.67604 -2.55643 1.61322 -0.45348 1.05332 -3.11696 -1.09071 -0.91460 1.19830 -3.05863 3.12082 -1.04946 0.97679 0.02413 2.11565 -2.07799 2.14511 -2.04656 0.04300 -2.05626 0.03525 2.12480 -0.51147 -2.62950 1.58506 1.48360 -0.63443 -2.70306 -2.63824 1.52692 -0.54171 0.35292 -1.75504 2.46016 2.45826 0.35030 -1.71768 -1.65826 2.51697 0.44899 2.78334 0.74166 -1.44197 0.61199 -1.42968 2.66987 -1.41280 2.82871 0.64508 -2.83367 -0.75344 1.41062 1.35306 -2.84989 -0.68584 -0.67157 1.40867 -2.71047 0.09528 2.20732 -1.98968 2.19190 -1.97924 0.10695 -2.00034 0.11170 2.19789 1.73463 -0.25813 -2.49144 -1.29091 2.99952 0.76621 2.97126 -0.17322 -1.38179 1.75692 0.86353 -2.28095 2.26875 -0.90509 0.30483 -2.86902 -1.93819 1.17115 3.12978 -0.03886 -0.00896 3.10559 -3.13794 0.03391 0.00076 -3.11057 3.10904 -0.05308 0.00044 3.12151 -3.11908 0.00661 -0.00817 3.11752 0.00739 3.12895 -3.10723 0.01433 0.00613 3.13907 -3.11524 0.01769 0.00905 -3.11841 3.11985 -0.00761 0.00935 -3.13965 -3.11622 0.01797 0.00241 3.12320 -3.11910 0.00168 -0.00500 3.13767 -3.13790 0.00476 -0.01062 -3.13138 3.11681 -0.00395 -0.00273 3.13779 -3.13690 0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000009 0.004213 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 13 16 16 17 49 5 6 9 10 7 11 30 8 12 31 8 32 33 34 35 14 36 37 15 38 39 13 40 41 13 42 43 44 15 45 46 47 48 17 18 19 20 22 21 23 24 50 25 51 26 52 27 53 28 54 29 55 28 56 29 57 58 59 1.4849 1.4039 1.2514 1.4936 0.9931 1.5666 1.5553 1.5374 1.5458 1.5566 1.54 1.102 1.5527 1.5439 1.1034 1.5684 1.1022 1.1016 1.1016 1.1025 1.5408 1.1046 1.0966 1.5475 1.0983 1.1035 1.5519 1.1047 1.1037 1.5436 1.1041 1.1041 1.1059 1.5643 1.1014 1.1029 1.102 1.1018 1.5541 1.5365 1.5355 1.4165 1.4141 1.4158 1.4208 1.4113 1.0963 1.414 1.094 1.4138 1.0931 1.4095 1.0955 1.415 1.0955 1.4121 1.0953 1.4136 1.0959 1.4152 1.0952 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A115 A116 A117 A118 A119 13 17 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 8 8 32 6 6 6 7 7 34 4 4 4 14 14 36 4 4 4 15 15 38 5 5 5 13 13 40 6 6 6 13 13 42 1 1 1 11 11 12 9 9 9 15 15 45 10 10 10 14 14 47 1 1 2 3 3 3 16 16 18 17 17 20 17 17 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 49 6 9 10 9 10 10 7 11 30 11 30 30 8 12 31 12 31 31 8 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 13 40 41 40 41 41 13 42 43 42 43 43 11 12 44 12 44 44 15 45 46 45 46 46 14 47 48 47 48 48 2 17 17 16 18 19 18 19 19 20 22 22 21 23 23 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 29 55 55 28 56 56 29 57 57 26 58 58 27 59 59 115.7033 107.4587 100.0482 116.2648 111.1823 115.5507 112.7193 101.5739 101.9774 109.5522 108.0879 111.9605 113.4531 111.2938 102.0532 108.887 107.8792 113.1942 113.5197 110.7405 105.4605 111.8309 109.5759 111.4069 112.1384 106.5112 105.2634 110.2127 111.1289 112.1283 111.2005 106.9753 104.6964 106.0134 111.1027 111.7616 114.3963 108.5312 105.4756 109.8499 106.347 114.0495 111.9367 108.8549 111.6485 111.762 108.109 109.6386 109.3291 106.1693 111.9548 108.1536 111.2812 109.771 109.4496 106.0455 109.0931 105.2812 107.9819 113.4122 109.3848 111.4614 105.251 110.3959 110.9193 112.2608 110.9982 107.0782 105.5588 111.4857 109.884 111.1288 111.824 107.0246 121.8309 111.8874 125.9399 101.2721 107.1167 110.178 112.8038 113.0668 111.7242 119.4819 120.9556 119.5622 123.8961 116.8166 119.2619 120.2947 119.9835 119.7038 120.158 120.6784 119.1531 120.0723 119.0877 120.817 120.4475 119.3883 120.1581 120.1531 119.8099 120.027 120.3802 119.6473 119.9706 120.3444 119.7262 119.9245 120.1048 119.8184 120.0754 119.5692 120.1562 120.2638 119.645 120.1702 120.1848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 16 16 16 13 13 49 49 49 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 30 30 30 4 4 4 7 7 7 30 30 30 4 4 4 12 12 12 31 31 31 4 4 4 8 8 8 31 31 31 5 5 5 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 9 9 9 45 45 45 46 46 46 1 1 1 2 2 2 3 3 16 16 19 19 3 3 16 16 18 18 17 17 22 22 17 17 20 20 17 17 23 23 17 17 21 21 18 18 50 50 19 19 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27 13 13 13 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 11 12 44 2 17 16 18 19 7 11 30 7 11 30 7 11 30 8 12 31 8 12 31 8 12 31 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 8 32 33 8 32 33 8 32 33 13 40 41 13 40 41 13 40 41 7 34 35 7 34 35 7 34 35 13 42 43 13 42 43 13 42 43 6 34 35 6 34 35 6 34 35 15 45 46 15 45 46 15 45 46 14 47 48 14 47 48 14 47 48 1 12 44 1 12 44 1 12 44 1 11 44 1 11 44 1 11 44 10 47 48 10 47 48 10 47 48 3 18 19 3 18 19 20 22 20 22 20 22 21 23 21 23 21 23 24 50 24 50 26 52 26 52 25 51 25 51 27 53 27 53 28 54 28 54 29 55 29 55 28 56 28 56 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 76.5786 -161.385 -42.2125 4.1543 -169.5071 83.2466 -158.4008 -36.6793 -46.9955 71.7568 -166.8168 -172.1579 -53.4056 68.0208 72.3004 -168.9473 -47.521 47.9843 -71.9295 167.8289 173.6347 53.7209 -66.5208 -70.1816 169.9046 49.663 -79.397 162.3066 44.5848 163.7592 45.4628 -72.2589 41.4241 -76.8723 165.4059 86.3928 -36.9412 -154.5833 -162.1926 74.4735 -43.1687 -37.926 -161.26 81.0979 28.1709 -93.0772 149.0573 -88.8567 149.8951 32.0296 144.1475 22.8993 -94.9662 -58.9959 64.2193 -179.292 53.3785 176.5936 -66.9177 -178.4703 -55.2551 61.2335 -30.6639 -151.7648 89.8221 86.1824 -34.9186 -153.3317 -146.4687 92.4303 -25.9828 60.3573 -178.5792 -62.483 -52.3922 68.6714 -175.2325 178.8157 -60.1207 55.9755 1.3825 121.2225 -119.0563 122.9061 -117.2539 2.4673 -117.8155 2.0245 121.7457 -29.293 -150.6446 90.8295 85.0236 -36.3281 -154.854 -151.1408 87.5075 -31.0184 20.2296 -100.5486 140.9644 140.852 20.0738 -98.4132 -95.006 144.2158 25.7288 159.4922 42.5045 -82.5958 35.079 -81.9087 152.991 -80.9296 162.0827 36.9824 -162.3795 -43.1824 80.7943 77.4969 -163.306 -39.3292 -38.5064 80.6907 -155.3325 5.4457 126.4566 -114.0139 125.5729 -113.4162 6.1133 -114.6245 6.3863 125.9159 99.3209 -14.8433 -142.8287 -74.0261 171.8097 43.8243 170.2452 -9.9188 -79.185 100.6509 49.5 -130.664 130.0072 -51.8466 17.4972 -164.3566 -111.0485 67.0977 179.3289 -2.2199 -0.5094 177.9418 -179.8024 1.9275 0.0334 -178.2367 178.1167 -3.075 0.0132 178.8214 -178.6913 0.4147 -0.4551 178.6509 0.4311 179.2806 -178.0244 0.8251 0.3502 179.8532 -178.4762 1.0268 0.5231 -178.6679 178.7628 -0.4281 0.535 -179.8953 -178.5641 1.0056 0.1245 178.9303 -178.7224 0.0833 -0.2726 179.7805 -179.7739 0.2791 -0.6012 -179.4056 178.5881 -0.2163 -0.1691 179.7778 -179.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 362.2723999999997 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 58 H 1S 2S 59 H 1S 2S 1 -17.7654 -0.2120 0.6481 17.7785 -63.3614 -153.6604 -146.3619 -0.5271 -4.8024 -4.5681 57.7665 -32.5325 -25.2340 -0.5271 -4.8024 -4.5681 -335.8707 52.5559 -6.0479 10.6250 -49.6529 24.2197 -14.7052 2.9787 17.5402 -23.9943 -9652.4427 -2920.3391 -1598.4906 -417.7707 -258.0249 153.3698 -30.2047 -7.7690 -13.5709 -2280.0162 -2031.1374 -723.2314 19.0670 56.6198 -19.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2723999999997 AuxInfo=1/0/N:28,29,24,26,25,27,14,15,20,22,21,23,7,8,9,10,11,12,18,19,5,6,13,16,17,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,24.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s11s12;s9;s10s14;s1s2;s3s16;s17;s17;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129336 0.0903352 0.0799174 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= 335 335 335 336 336 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22761 LenP2D= 68868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.31D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 335 335 335 335 335 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.64348907838 -1248.68831321080 -0.044824132416 -1249.01412128374 -0.325808072939 -1249.02237412516 -0.008252841419 -1249.15994724149 -0.137573116328 -1249.17312503052 -0.013177789036 -1249.17384463951 -0.000719608988 -1249.17402851297 -0.000183873464 -1249.17404398256 -0.000015469584 -1249.17427909242 -0.000235109865 -1249.17427995464 -0.000000862215 -1249.17428019056 -0.000000235924 -1249.17428075185 -0.000000561290 -1249.17428078844 -0.000000036594 -1249.17428079111 -0.000000002664 -1249.17428079160 -0.000000000492 -1249.17428079175 -0.000000000153 -1249.17428079169 0.000000000067 -1249.17428079 18 1.244717454567e+03 -8.645796965711e+03 3.271485021394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908560093. IVT= 392468 IEndB= 392468 NGot= 2818572288 MDV= 931633796 LenX= 931633796 LenY= 931510855 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.98945775e+00 -8.33965772e-02 2.54977141e-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 58 59 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.000314244 0.025968963 0.007035091 -0.008935162 -0.036751433 -0.006750507 -0.017023772 0.023132303 0.024800273 -0.006636931 0.006440181 -0.001102178 0.011507189 -0.006023215 -0.001379537 0.010421812 0.000042234 -0.008521585 -0.007419542 -0.010898368 0.003235825 -0.010758806 0.001986264 -0.009252051 0.007578204 0.003405329 -0.000291109 -0.001715431 -0.002388677 -0.005494507 -0.008032337 -0.004717099 0.011420776 0.005187967 0.012279778 0.001768252 -0.025710675 -0.016252835 -0.012954045 0.010156400 0.002365851 0.013259841 -0.015624857 -0.009832828 0.007708385 0.030344566 0.023650105 -0.008897064 0.011753481 0.001345920 -0.010403925 -0.014538595 -0.046992555 0.011953808 -0.039732912 0.020818984 -0.002088120 0.004722338 0.013370762 -0.022795086 0.017218587 -0.005157400 -0.019032665 0.005256629 0.014367868 0.019515009 0.011336453 -0.014462552 0.018667399 0.000799605 0.003623738 -0.012256929 0.006090985 0.000522462 -0.011180133 0.002328181 0.008442222 0.009055662 0.006641209 -0.006932141 0.008259197 0.001462159 0.013992220 -0.001851140 0.011755176 -0.007046345 0.001623465 -0.000713989 -0.000638730 0.004737329 -0.001841300 0.004786435 0.000151687 -0.002540145 -0.004623524 0.001017408 0.004564014 -0.001876322 0.002650940 0.002558395 0.002970474 -0.003034660 -0.003941029 0.000963714 -0.003653437 -0.000307883 0.003633114 -0.004317680 0.004464078 0.000666523 -0.002281624 -0.000426964 -0.002921059 -0.004134964 -0.000648805 0.002236197 -0.005315016 0.003383812 0.007195759 0.003782564 -0.000278976 -0.005175525 -0.001711187 -0.002710634 0.000464156 -0.004722719 0.001937713 0.004034371 0.004343780 -0.000740397 -0.007824976 -0.003065937 0.001673357 0.004023298 0.002128901 0.003840714 -0.000803617 0.004060447 -0.003101944 -0.003334921 0.002368222 -0.004507930 0.001284381 0.000084677 0.001418948 -0.017380846 0.005401843 -0.002964163 -0.005590763 -0.002953111 -0.003888017 0.005488201 -0.004021233 -0.001821715 -0.006079205 0.003515554 -0.005649555 0.003857639 0.003394931 0.000292361 0.002475534 -0.006004086 0.003809058 -0.000040449 -0.005091079 0.001343026 0.004019138 0.004758440 0.002070172 -0.003285452 0.005015710 0.001021301 0.006296139 -0.001123756 0.005588820 -0.003119419 -0.000034347 0.046992555 0.010172530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.21273914686 -1249.21275208957 -0.000012942705 -1249.21275114819 0.000000941378 -1249.21275236282 -0.000001214633 -1249.21275236795 -0.000000005127 -1249.21275237293 -0.000000004984 -1249.21275237316 -0.000000000224 -1249.21275237317 -0.000000000014 -1249.21275237313 0.000000000045 -1249.21275237 9 1.242841648518e+03 -8.531089831361e+03 3.215670932359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908560093. IVT= 392468 IEndB= 392468 NGot= 2818572288 MDV= 931633796 LenX= 931633796 LenY= 931510855 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.913532 -18.864276 -18.858481 -14.255456 -10.128487 -10.103916 -10.103197 -10.093653 -10.090705 -10.089252 -10.072156 -10.046912 -10.046803 -10.045926 -10.045237 -10.040658 -10.038580 -9.994628 -9.991399 -9.979607 -9.976746 -9.976430 -9.975658 -9.975502 -9.975398 -9.975042 -9.974965 -9.974638 -9.973065 -1.117090 -1.072030 -1.039130 -1.023886 -0.918789 -0.860825 -0.858223 -0.852721 -0.844475 -0.842595 -0.818742 -0.793943 -0.752206 -0.747178 -0.745056 -0.742884 -0.740412 -0.720583 -0.696611 -0.682383 -0.681923 -0.648745 -0.640361 -0.625809 -0.620949 -0.618739 -0.610265 -0.598453 -0.592449 -0.576123 -0.570049 -0.561012 -0.552448 -0.546112 -0.537461 -0.532673 -0.527474 -0.522597 -0.518868 -0.511884 -0.504967 -0.502767 -0.496527 -0.485466 -0.481172 -0.478016 -0.467726 -0.467236 -0.465073 -0.462976 -0.460197 -0.458642 -0.453672 -0.451077 -0.449569 -0.443663 -0.442183 -0.434674 -0.431318 -0.429969 -0.428658 -0.407500 -0.403778 -0.393745 -0.390879 -0.381353 -0.374064 -0.371261 -0.363313 -0.359710 -0.344635 -0.321092 -0.299331 -0.295850 -0.295283 -0.285613 -0.157845 -0.117940 -0.113584 -0.112797 -0.108150 -0.103194 -0.092741 -0.086862 -0.084499 -0.067198 -0.058722 -0.051813 -0.045674 -0.041809 -0.035381 -0.031718 -0.026673 -0.020348 -0.013862 -0.006778 -0.000091 0.002111 0.010468 0.016697 0.018708 0.023737 0.026805 0.029242 0.030438 0.037199 0.041255 0.044429 0.046717 0.050090 0.056572 0.060276 0.065679 0.067923 0.069882 0.075358 0.077506 0.081090 0.081954 0.084986 0.086043 0.096140 0.096663 0.100372 0.101781 0.103169 0.113796 0.119674 0.127041 0.130411 0.134553 0.138128 0.144180 0.147134 0.151474 0.155146 0.158108 0.161736 0.167950 0.169822 0.174611 0.178022 0.179867 0.184530 0.192362 0.194116 0.199981 0.204025 0.205900 0.207734 0.212619 0.214066 0.221220 0.228692 0.242712 0.244880 0.249042 0.250528 0.253000 0.262411 0.266517 0.273858 0.275178 0.279967 0.280624 0.285451 0.288282 0.290460 0.296726 0.297443 0.297763 0.302543 0.304323 0.307266 0.316104 0.320413 0.325321 0.329283 0.334395 0.336680 0.338931 0.343217 0.346868 0.349825 0.355769 0.360940 0.364976 0.369186 0.380819 0.382393 0.389270 0.392331 0.400433 0.403720 0.408782 0.414503 0.420699 0.429641 0.436433 0.450242 0.459676 0.462186 0.468403 0.475696 0.500309 0.511120 0.523667 0.530082 0.541383 0.544969 0.552531 0.559645 0.565091 0.567555 0.582786 0.591978 0.593299 0.617617 0.637743 0.648705 0.656876 0.661446 0.669406 0.688103 0.694669 0.724309 0.730322 0.749939 0.760043 0.763318 0.776297 0.787197 0.789434 0.806770 0.810163 0.826104 0.835793 0.839284 0.850268 0.853402 0.856294 0.863454 0.869277 0.872813 0.884509 0.892133 0.900697 0.914952 0.918483 0.921297 0.933332 0.940808 0.945534 0.962317 0.972374 0.978328 0.984731 0.993001 0.995219 1.008693 1.022232 1.024984 1.039175 1.054646 1.063413 1.072280 1.082184 1.092995 1.100044 1.109332 1.122894 1.131654 1.136567 1.145884 1.157203 1.180087 1.213008 1.223670 1.268017 1.282517 1.294136 1.304429 1.334418 1.345919 1.393768 1.420980 1.434686 1.449181 1.457221 1.641973 1.715813 1.749612 22.216625 22.288943 22.315753 22.384454 22.389561 22.426054 22.437720 22.450641 22.466766 22.479523 22.486511 22.489484 22.491544 22.514762 22.527320 22.534264 22.545200 22.555050 22.574500 22.603832 22.611165 22.623711 22.650689 22.707382 22.716292 31.331759 41.441998 41.469251 41.480356 29.114474 29.116262 29.117343 22.048817 15.955145 15.958565 15.958311 15.956746 15.956690 15.959257 15.957535 15.957284 15.956513 15.957533 15.957171 15.955221 15.955196 15.954104 15.953837 15.954352 15.954277 15.954186 15.955469 15.955741 15.955638 15.955777 15.956305 15.955886 15.954512 2.453793 1.684897 2.732740 2.566681 1.368725 1.518308 1.477021 1.501863 1.499708 1.472006 1.545624 1.643110 1.561643 1.606653 1.604361 1.626960 1.445405 1.611485 1.587513 1.392211 1.355073 1.554363 1.290148 1.439124 1.177075 1.461515 1.526946 1.508149 1.119530 1.288377 1.269929 1.432045 1.217088 1.176829 1.190353 1.108265 1.202317 1.183916 1.288431 1.600380 1.804389 1.363382 1.362081 1.262483 1.508883 1.496929 1.410204 1.354234 1.406391 1.357097 1.296461 1.442261 1.456410 1.325664 1.443630 1.247531 1.208685 1.507191 1.284995 1.230715 1.512934 1.818642 1.432050 1.345032 1.141938 1.470825 1.479145 1.390151 2.247878 1.727522 2.287778 2.049143 1.341298 1.331278 1.158606 1.328281 2.365788 1.461310 1.610131 1.496472 1.395042 1.449523 1.788177 1.851887 1.567365 1.527310 1.305454 1.408323 1.532993 1.244173 1.321681 1.264112 1.285303 1.481815 1.472414 1.278113 1.334855 1.437152 1.795565 1.678979 1.419630 1.426192 1.290210 1.363939 1.256662 1.522262 1.584444 1.411220 1.567780 1.904863 1.373201 1.577936 1.203436 1.411493 1.237876 1.293315 1.413132 1.528999 1.390919 1.732354 1.423365 1.486980 1.360513 1.519730 1.400212 1.487869 1.979845 1.519057 1.547909 1.507472 1.547180 1.279378 1.157749 1.558116 1.404335 1.553510 1.233517 1.569083 1.452200 1.449864 1.736569 1.615693 1.254252 1.551028 1.634600 1.899032 1.496039 1.607058 1.345807 1.462412 1.680005 1.545108 1.489153 1.719156 1.619679 1.638401 1.843222 1.549841 1.923631 1.728954 2.060958 1.926965 1.641835 1.797026 2.034270 1.981044 2.173030 2.100823 1.752311 1.765174 1.901697 2.011551 1.719916 1.823239 1.683951 1.665971 1.773931 1.814553 1.852911 1.593502 2.041092 1.950592 2.193805 1.983982 1.874817 2.084190 1.801490 2.001852 1.769736 1.854061 2.030096 1.964633 1.929039 1.921333 2.106254 2.235776 2.309734 2.176099 1.907268 1.978518 1.957342 1.876092 1.919869 1.914193 1.907218 2.006255 2.178474 2.200935 2.297899 2.322708 2.792096 2.155527 2.240967 2.806554 2.008789 2.035090 2.053484 2.240750 2.455327 2.362803 2.487514 2.615049 2.425588 2.588467 2.497332 2.556210 2.538555 2.716132 2.769845 2.831322 2.844648 2.866800 2.750037 2.963948 2.864325 2.880295 2.987639 2.862079 2.937166 2.852994 2.896574 2.968248 2.945097 3.000739 2.914776 2.965649 2.914927 2.901319 3.044870 2.908614 2.924304 2.879991 2.768846 2.931373 2.990593 3.032433 2.943115 2.793980 2.771110 2.817886 2.723756 2.717523 2.817011 2.722765 2.694355 2.689699 2.718639 2.792604 2.735135 2.778131 2.773670 2.690900 2.766433 2.760871 2.835803 2.838975 2.709214 2.830060 2.844952 3.136615 3.350860 3.244480 3.234448 2.965535 2.995133 3.543220 2.943720 3.071435 3.693541 5.120773 5.222745 5.350205 57.409143 57.411168 57.405797 57.407128 57.410447 57.411500 57.411075 57.407102 57.405897 57.410403 57.393980 57.406280 57.406172 57.405051 57.373694 57.374681 57.371625 57.398804 57.400840 57.397883 57.396786 57.398880 57.396635 57.379584 57.384889 80.070416 105.848132 105.842851 105.837842 1.242841648518D+03 PT25833.800S 2017-04-14T02:57:39.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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|58 H 1S|2S|59 H 1S|2S 1.13229 0.85927 0.94222 0.91138 0.99376 1.19853 1.26945 0.15771 0.33638 0.43319 1.13249 0.85913 0.97640 0.84460 1.25256 1.07943 1.06275 0.40107 0.20455 0.34771 1.13229 0.85941 0.94102 0.93281 1.27376 1.09218 1.09356 0.47646 0.29125 0.36295 1.15952 0.83069 0.83197 0.80017 0.98923 0.99488 0.99905 0.17520 0.16177 0.18223 1.17442 0.81388 0.73432 0.60666 0.87663 0.74172 0.95305 0.00222 0.01168 0.14795 1.17442 0.81395 0.73752 0.58655 0.92678 0.94069 0.70505 0.10513 0.12314 -0.02000 1.17421 0.81418 0.72173 0.63905 0.94436 0.90729 0.84243 0.28507 0.13567 0.06785 1.17421 0.81420 0.72223 0.63472 0.94900 0.83142 0.91621 0.26484 0.03787 0.14779 1.17432 0.81404 0.73879 0.63850 0.97677 0.83736 0.82615 0.22489 0.09580 0.05381 1.17435 0.81401 0.73939 0.63009 0.71828 0.98610 0.92466 0.03446 0.26203 0.08390 1.17418 0.81407 0.71929 0.67698 0.85419 0.95099 0.90156 0.08323 0.27515 0.14402 1.17419 0.81411 0.72025 0.66758 0.84004 0.90894 0.95350 0.04481 0.15574 0.27175 1.17431 0.81407 0.73913 0.52988 0.74526 0.90786 0.93640 -0.03814 0.08976 0.08497 1.17419 0.81422 0.72343 0.62075 0.87160 0.93885 0.89512 0.09261 0.24771 0.10660 1.17419 0.81424 0.72338 0.61327 0.91431 0.94310 0.84767 0.14047 0.23205 0.06146 1.17456 0.81366 0.80312 0.29313 0.84967 0.84765 0.77245 0.06876 0.09394 0.16479 1.17438 0.81352 0.73296 0.71245 0.87542 0.94169 0.73367 0.00141 0.12421 0.01538 1.17429 0.81380 0.75438 0.35433 0.81226 0.87222 0.95120 0.18847 -0.16822 -0.25146 1.17430 0.81377 0.75337 0.35382 0.86708 0.83052 0.93526 -0.08549 0.08122 -0.18225 1.17429 0.81396 0.75127 0.52411 0.78559 0.93742 0.93502 0.22222 0.07054 0.16225 1.17429 0.81396 0.75230 0.52424 0.89799 0.83257 0.92554 0.06799 0.18665 0.16574 1.17430 0.81398 0.75081 0.54250 0.76799 0.92749 0.95636 0.21372 0.04485 0.21981 1.17430 0.81402 0.74871 0.52973 0.90343 0.82419 0.92762 0.15387 0.18080 0.17106 1.17437 0.81407 0.75409 0.52876 0.76002 0.92299 0.94581 0.23614 0.01711 0.12990 1.17438 0.81407 0.75646 0.52424 0.89364 0.80646 0.92433 0.10311 0.14681 0.11446 1.17438 0.81409 0.75547 0.52116 0.75644 0.92981 0.93875 0.23726 0.04983 0.05546 1.17438 0.81409 0.75640 0.51960 0.88630 0.81404 0.92312 0.03861 0.19546 0.11153 1.17438 0.81412 0.75614 0.52645 0.76008 0.94553 0.91999 0.23061 0.14876 -0.03045 1.17439 0.81412 0.75714 0.52717 0.90749 0.81615 0.90053 0.15890 0.18778 -0.00465 0.51905 0.18942 0.51816 0.18449 0.51846 0.20656 0.51257 0.20903 0.51307 0.22087 0.51775 0.20644 0.51499 0.21612 0.51531 0.17290 0.51662 0.20081 0.51571 0.20426 0.51386 0.21319 0.51011 0.18875 0.51151 0.21367 0.51437 0.21382 0.51931 0.22067 0.51214 0.21024 0.51704 0.22353 0.51679 0.21730 0.51320 0.21568 0.49321 0.14871 0.52321 0.23816 0.52183 0.24640 0.51655 0.21113 0.51984 0.23590 0.52033 0.23969 0.51953 0.23994 0.51967 0.23910 0.51990 0.23958 0.51923 0.23629 0.51891 0.23562 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 58 59 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.234188 -0.160692 -0.455694 -0.124705 -0.062517 -0.093226 -0.531837 -0.492487 -0.380441 -0.367267 -0.593668 -0.550898 0.016499 -0.485076 -0.464148 0.118276 -0.125092 0.498737 0.458396 -0.376661 -0.341276 -0.411830 -0.427733 -0.283253 -0.257956 -0.232644 -0.233526 -0.245596 -0.239014 0.291530 0.297344 0.274976 0.278397 0.266065 0.275805 0.268894 0.311796 0.282563 0.280026 0.272952 0.301143 0.274815 0.271815 0.260016 0.277626 0.259423 0.265906 0.271117 0.358083 0.238632 0.231774 0.272325 0.244261 0.239981 0.240537 0.241234 0.240523 0.244480 0.245475 1.00000 -10.10392 -10.10320 -10.09365 -10.09070 -10.08925 -10.07216 -10.04691 -10.04680 -10.04593 -10.04524 -10.04066 -10.03858 -9.99463 -9.99140 -9.97961 -9.97675 -9.97643 -9.97566 -9.97550 -9.97540 -9.97504 -9.97497 -9.97464 -9.97307 -1.11709 -1.07203 -1.03913 -1.02389 -0.91879 -0.86082 -0.85822 -0.85272 -0.84448 -0.84259 -0.81874 -0.79394 -0.75221 -0.74718 -0.74506 -0.74288 -0.74041 -0.72058 -0.69661 -0.68238 -0.68192 -0.64874 -0.64036 -0.62581 -0.62095 -0.61874 -0.61026 -0.59845 -0.59245 -0.57612 -0.57005 -0.56101 -0.55245 -0.54611 -0.53746 -0.53267 -0.52747 -0.52260 -0.51887 -0.51188 -0.50497 -0.50277 -0.49653 -0.48547 -0.48117 -0.47802 -0.46773 -0.46724 -0.46507 -0.46298 -0.46020 -0.45864 -0.45367 -0.45108 -0.44957 -0.44366 -0.44218 -0.43467 -0.43132 -0.42997 -0.42866 -0.40750 -0.40378 -0.39374 -0.39088 -0.38135 -0.37406 -0.37126 -0.36331 -0.35971 -0.34463 -0.32109 -0.29933 -0.29585 -0.29528 -0.28561 -0.15785 -0.11794 -0.11358 -0.11280 -0.10815 -0.10319 -0.09274 -0.08686 -0.08450 -0.06720 -0.05872 -0.05181 -0.04567 -0.04181 -0.03538 -0.03172 -0.02667 -0.02035 -0.01386 -0.00678 -0.00009 0.00211 0.01047 0.01670 0.01871 0.02374 0.02680 0.02924 0.03044 0.03720 0.04126 0.04443 0.04672 0.05009 0.05657 0.06028 0.06568 0.06792 0.06988 0.07536 0.07751 0.08109 0.08195 0.08499 0.08604 0.09614 0.09666 0.10037 0.10178 0.10317 0.11380 0.11967 0.12704 0.13041 0.13455 0.13813 0.14418 0.14713 0.15147 0.15515 0.15811 0.16174 0.16795 0.16982 0.17461 0.17802 0.17987 0.18453 0.19236 0.19412 0.19998 0.20403 0.20590 0.20773 0.21262 0.21407 0.22122 0.22869 0.24271 0.24488 0.24904 0.25053 0.25300 0.26241 0.26652 0.27386 0.27518 0.27997 0.28062 0.28545 0.28828 0.29046 0.29673 0.29744 0.29776 0.30254 0.30432 0.30727 0.31610 0.32041 0.32532 0.32928 0.33440 0.33668 0.33893 0.34322 0.34687 0.34982 0.35577 0.36094 0.36498 0.36919 0.38082 0.38239 0.38927 0.39233 0.40043 0.40372 0.40878 0.41450 0.42070 0.42964 0.43643 0.45024 0.45968 0.46219 0.46840 0.47570 0.50031 0.51112 0.52367 0.53008 0.54138 0.54497 0.55253 0.55964 0.56509 0.56756 0.58279 0.59198 0.59330 0.61762 0.63774 0.64870 0.65688 0.66145 0.66941 0.68810 0.69467 0.72431 0.73032 0.74994 0.76004 0.76332 0.77630 0.78720 0.78943 0.80677 0.81016 0.82610 0.83579 0.83928 0.85027 0.85340 0.85629 0.86345 0.86928 0.87281 0.88451 0.89213 0.90070 0.91495 0.91848 0.92130 0.93333 0.94081 0.94553 0.96232 0.97237 0.97833 0.98473 0.99300 0.99522 1.00869 1.02223 1.02498 1.03917 1.05465 1.06341 1.07228 1.08218 1.09299 1.10004 1.10933 1.12289 1.13165 1.13657 1.14588 1.15720 1.18009 1.21301 1.22367 1.26802 1.28252 1.29414 1.30443 1.33442 1.34592 1.39377 1.42098 1.43469 1.44918 1.45722 1.64197 1.71581 1.74961 22.21663 22.28894 22.31575 22.38445 22.38956 22.42605 22.43772 22.45064 22.46677 22.47952 22.48651 22.48948 22.49154 22.51476 22.52732 22.53426 22.54520 22.55505 22.57450 22.60383 22.61116 22.62371 22.65069 22.70738 22.71629 31.33176 41.44200 41.46925 41.48036 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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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|58 H 1S|2S|59 H 1S|2S 1.13243 0.85917 0.95030 0.93020 0.98753 1.18402 1.23774 0.19352 0.34898 0.43958 1.13253 0.85912 0.97530 0.86568 1.27296 1.06161 1.04369 0.41714 0.21902 0.37615 1.13239 0.85936 0.94723 0.93474 1.31124 1.09730 1.01397 0.51428 0.31820 0.32801 1.15956 0.83067 0.83296 0.80658 0.98309 0.98793 0.99220 0.17363 0.17098 0.19305 1.17447 0.81388 0.73545 0.60980 0.89481 0.71585 0.93845 0.04160 -0.01215 0.13532 1.17448 0.81394 0.73740 0.59656 0.89614 0.93877 0.71489 0.08101 0.14284 0.00020 1.17426 0.81420 0.72095 0.65786 0.94922 0.89909 0.82015 0.29066 0.14001 0.05504 1.17426 0.81421 0.72167 0.65175 0.94905 0.82216 0.89905 0.25517 0.04724 0.14053 1.17437 0.81406 0.73821 0.64971 0.96618 0.81727 0.83554 0.18958 0.09954 0.08373 1.17439 0.81402 0.73826 0.64374 0.69619 0.97988 0.93530 0.02155 0.24654 0.10819 1.17423 0.81412 0.72080 0.67131 0.84029 0.95428 0.89312 0.04423 0.31361 0.12831 1.17422 0.81413 0.72046 0.67645 0.83903 0.90504 0.94483 0.04726 0.14933 0.27345 1.17442 0.81404 0.74007 0.56867 0.72843 0.91283 0.90557 -0.02034 0.07928 0.09252 1.17426 0.81425 0.72237 0.64306 0.84055 0.93948 0.89168 0.08291 0.24062 0.11868 1.17426 0.81426 0.72252 0.63918 0.90503 0.93310 0.83248 0.13764 0.21964 0.07627 1.17469 0.81369 0.80679 0.29893 0.85864 0.83305 0.72684 0.04675 0.06146 0.16420 1.17445 0.81353 0.72848 0.72778 0.88228 0.91866 0.71750 0.05354 0.08143 0.01419 1.17437 0.81383 0.75113 0.43352 0.80433 0.86725 0.91864 0.16475 -0.17074 -0.16201 1.17436 0.81389 0.74784 0.41957 0.87769 0.82937 0.88838 -0.13099 0.06307 -0.04559 1.17437 0.81399 0.75147 0.55634 0.77936 0.92801 0.90924 0.22169 0.05825 0.18519 1.17438 0.81400 0.75127 0.56960 0.93915 0.80463 0.87216 0.11242 0.18066 0.16870 1.17438 0.81403 0.75133 0.56232 0.76610 0.92082 0.92825 0.24495 0.03124 0.22132 1.17438 0.81401 0.75175 0.55480 0.90681 0.81536 0.89153 0.02008 0.20794 0.23690 1.17441 0.81413 0.75557 0.53012 0.76949 0.91648 0.91881 0.23130 0.00197 0.11737 1.17441 0.81412 0.75543 0.53408 0.90668 0.80845 0.88982 -0.03201 0.21796 0.16381 1.17442 0.81414 0.75414 0.53115 0.76797 0.92113 0.91481 0.23485 0.03011 0.08218 1.17441 0.81412 0.75578 0.53768 0.92984 0.79916 0.87568 0.10295 0.15340 0.07702 1.17443 0.81416 0.75578 0.54420 0.76304 0.94242 0.89463 0.21739 0.14124 -0.00219 1.17443 0.81414 0.75753 0.54623 0.93477 0.79717 0.86617 0.11274 0.17347 0.05595 0.51597 0.19711 0.51514 0.19594 0.51481 0.21141 0.51044 0.22092 0.51065 0.23272 0.51417 0.21250 0.51206 0.22320 0.51332 0.18909 0.51448 0.20424 0.51299 0.21371 0.51014 0.23490 0.50586 0.19329 0.50854 0.21933 0.51057 0.21766 0.51289 0.21746 0.50947 0.22498 0.51323 0.22604 0.51337 0.22192 0.51018 0.22847 0.47881 0.14763 0.51545 0.23977 0.51601 0.24284 0.51247 0.20183 0.51319 0.21811 0.51510 0.24981 0.51484 0.24913 0.51563 0.25155 0.51445 0.24602 0.51497 0.24724 0.51430 0.24319 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 58 59 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.263462 -0.223208 -0.456709 -0.130653 -0.047498 -0.096230 -0.521439 -0.475089 -0.368186 -0.358042 -0.554297 -0.544185 0.004516 -0.467866 -0.454376 0.214967 -0.111849 0.404928 0.362418 -0.377918 -0.386973 -0.414733 -0.373554 -0.229659 -0.232766 -0.224870 -0.220055 -0.245099 -0.232593 0.286929 0.288916 0.273784 0.268638 0.256633 0.273323 0.264744 0.297598 0.281272 0.273302 0.254957 0.300845 0.272126 0.271770 0.269645 0.265546 0.260733 0.264702 0.261349 0.373557 0.244789 0.241155 0.285694 0.268702 0.235095 0.236025 0.232819 0.239530 0.237791 0.242509 1.00000 -6.77370136e+00 9.24157099e-02 -2.87650042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.2170 0.2349 -0.7311 17.2341 -50.3243 -154.2003 -149.8706 -5.6159 -4.2884 3.6734 67.8074 -36.0685 -31.7389 -5.6159 -4.2884 3.6734 -324.2978 72.4901 -32.7821 -9.2933 -36.0522 8.9142 -18.3233 1.9303 -9.1905 -6.6080 -10009.7144 -2910.3345 -1474.5424 -285.7572 -65.8716 307.3450 -264.0082 90.2665 -270.9669 -2543.5336 -2252.8918 -678.8546 15.8837 -34.4720 19.8515 0 -1249.2127524 3.882E-9 2.28E-5 50.4131657,-26.8160794,-23.5970863,-4.1753135,-3.1883123,2.7310952 C01 [X(C25H30N1O3)] -6.4768614 0.2021174 -0.4082649 @ 0.000025540 0.000036278 0.000013242 0.000044182 -0.000011431 0.000007094 0.000021835 0.000012175 -0.000122523 0.000004411 0.000003540 -0.000045090 0.000002761 -0.000019025 0.000000022 -0.000011955 0.000005646 0.000041720 0.000011070 -0.000002417 0.000003601 -0.000010528 -0.000014063 -0.000010684 0.000005887 -0.000006784 0.000036285 0.000000722 -0.000011546 0.000007187 0.000009056 0.000004892 0.000004981 -0.000004704 0.000010166 0.000011688 -0.000035462 -0.000034124 -0.000023189 -0.000004000 0.000000032 -0.000005188 -0.000000722 0.000002491 0.000008120 -0.000070927 0.000005869 -0.000041393 0.000014257 -0.000018494 0.000207501 -0.000006060 -0.000035185 -0.000050139 -0.000035262 -0.000000311 -0.000036228 0.000001351 0.000035500 -0.000015807 0.000006859 -0.000016722 0.000011661 -0.000001165 0.000013328 0.000009915 0.000009471 -0.000010781 0.000002142 0.000001643 -0.000009209 0.000004140 0.000004842 0.000000509 -0.000003841 0.000000145 0.000001700 0.000003911 0.000004724 0.000012972 -0.000001806 -0.000001779 0.000002647 0.000003425 0.000000236 0.000000059 -0.000011444 0.000004597 -0.000002088 0.000000350 0.000001769 0.000000035 0.000000238 0.000001266 -0.000003291 0.000003417 0.000000358 -0.000000120 -0.000002670 0.000001625 -0.000002620 0.000002134 0.000004181 -0.000001947 0.000002599 -0.000004047 0.000002403 -0.000003625 0.000009097 0.000003791 -0.000007145 -0.000001861 0.000002868 0.000004633 -0.000001208 -0.000002113 0.000003700 -0.000005197 0.000007139 0.000003592 -0.000001504 -0.000002380 -0.000001845 -0.000006311 -0.000001186 -0.000001469 0.000000909 -0.000001481 0.000000218 0.000002698 0.000003725 0.000002531 0.000004520 -0.000002647 0.000011262 0.000002538 -0.000001608 0.000000140 0.000000729 -0.000000022 0.000005568 0.000002471 -0.000003146 0.000001173 -0.000003150 0.000010033 0.000009871 -0.000007220 -0.000006157 0.000002962 0.000001806 0.000017897 -0.000016172 0.000002048 -0.000002611 0.000002113 0.000011081 0.000016777 -0.000010681 0.000001955 0.000006912 0.000000358 -0.000002229 0.000004514 -0.000005657 -0.000000039 -0.000001500 0.000001066 0.000000814 0.000001509 -0.000006067 -0.000008362 0.000001015 -0.000009474 0.000000240 -0.000001415 -0.000002423 362.2723999999997 AuxInfo=1/0/N:28,29,24,26,25,27,14,15,20,22,21,23,7,8,9,10,11,12,18,19,5,6,13,16,17,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,24.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s11s12;s9;s10s14;s1s2;s3s16;s17;s17;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000005596 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2723999999997 1 1 AuxInfo=1/0/N:28,29,24,26,25,27,14,15,20,22,21,23,7,8,9,10,11,12,18,19,5,6,13,16,17,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,24.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s11s12;s9;s10s14;s1s2;s3s16;s17;s17;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18921.inp" -scrdir="/scratch/" chk=000005596-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005596 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000604 0.000104 0.069305 0.022504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.386060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2823.3645089216 350 816 350 105 105 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 59 59 59 1.00e+00 60 F C25H30NO3(1+) 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 0 0 362.2723999999997 AuxInfo=1/0/N:28,29,24,26,25,27,14,15,20,22,21,23,7,8,9,10,11,12,18,19,5,6,13,16,17,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,24.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s11s12;s9;s10s14;s1s2;s3s16;s17;s17;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129336 0.0903352 0.0799174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22761 LenP2D= 68868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.31D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 335 335 335 335 335 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.72082312617 -1248.70756371284 0.013259413325 -1249.02833886045 -0.320775147605 -1249.05307137391 -0.024732513459 -1249.20629330957 -0.153221935668 -1249.21146098031 -0.005167670732 -1249.21237171836 -0.000910738054 -1249.21271046357 -0.000338745214 -1249.21272928986 -0.000018826286 -1249.21264057212 0.000088717739 -1249.21265498723 -0.000014415110 -1249.21264956981 0.000005417422 -1249.21265601038 -0.000006440568 -1249.21265625015 -0.000000239769 -1249.21265625813 -0.000000007986 -1249.21265625843 -0.000000000296 -1249.21265625865 -0.000000000219 -1249.21265625869 -0.000000000039 -1249.21265626 18 1.242842060393e+03 -8.531090341458e+03 3.215671115885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 402653184 MDV= 402401723 LenX= 402401723 LenY= 402278782 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652240 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= 700000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 4.13D+02 5.60D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.57D+02 4.57D+00. 177 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 4.64D-01 5.17D-02. 177 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 1.66D-04 6.84D-04. 103 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 3.28D-08 1.62D-05. 6 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 3.12D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 1.51D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 820 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.171 23.098 270.311 -4.806 -12.450 222.795 443.421 39.355 512.005 -13.188 -39.495 441.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17024.700S 2017-04-14T04:08:59.000+02:00 -18.91353 -18.86428 -18.85845 -14.25547 -10.12848 -10.10391 -10.10318 -10.09366 -10.09071 -10.08924 -10.07215 -10.04690 -10.04679 -10.04593 -10.04524 -10.04065 -10.03856 -9.99463 -9.99141 -9.97961 -9.97675 -9.97644 -9.97566 -9.97551 -9.97541 -9.97504 -9.97497 -9.97464 -9.97308 -1.11709 -1.07203 -1.03912 -1.02387 -0.91878 -0.86082 -0.85823 -0.85272 -0.84448 -0.84260 -0.81875 -0.79394 -0.75220 -0.74718 -0.74505 -0.74289 -0.74041 -0.72058 -0.69661 -0.68239 -0.68193 -0.64874 -0.64035 -0.62581 -0.62094 -0.61874 -0.61027 -0.59845 -0.59245 -0.57612 -0.57005 -0.56101 -0.55245 -0.54611 -0.53746 -0.53267 -0.52747 -0.52260 -0.51887 -0.51188 -0.50496 -0.50277 -0.49653 -0.48547 -0.48117 -0.47802 -0.46772 -0.46723 -0.46508 -0.46298 -0.46020 -0.45864 -0.45367 -0.45108 -0.44957 -0.44366 -0.44219 -0.43467 -0.43132 -0.42997 -0.42866 -0.40750 -0.40377 -0.39374 -0.39088 -0.38135 -0.37406 -0.37126 -0.36331 -0.35971 -0.34462 -0.32108 -0.29933 -0.29584 -0.29530 -0.28561 -0.15784 -0.11794 -0.11358 -0.11280 -0.10815 -0.10320 -0.09275 -0.08687 -0.08449 -0.06720 -0.05871 -0.05182 -0.04567 -0.04179 -0.03538 -0.03170 -0.02667 -0.02034 -0.01386 -0.00678 -0.00009 0.00211 0.01047 0.01670 0.01870 0.02372 0.02681 0.02924 0.03043 0.03720 0.04125 0.04443 0.04671 0.05009 0.05657 0.06028 0.06568 0.06792 0.06988 0.07535 0.07750 0.08109 0.08195 0.08498 0.08605 0.09614 0.09667 0.10036 0.10177 0.10317 0.11379 0.11967 0.12704 0.13040 0.13455 0.13812 0.14419 0.14713 0.15147 0.15513 0.15810 0.16173 0.16794 0.16981 0.17461 0.17801 0.17985 0.18453 0.19237 0.19413 0.19998 0.20402 0.20588 0.20773 0.21260 0.21406 0.22120 0.22867 0.24271 0.24482 0.24904 0.25054 0.25300 0.26240 0.26652 0.27382 0.27516 0.27996 0.28063 0.28545 0.28828 0.29046 0.29673 0.29742 0.29775 0.30253 0.30431 0.30727 0.31606 0.32046 0.32531 0.32930 0.33437 0.33667 0.33895 0.34322 0.34685 0.34984 0.35577 0.36093 0.36500 0.36919 0.38086 0.38239 0.38927 0.39237 0.40039 0.40371 0.40876 0.41450 0.42071 0.42964 0.43643 0.45023 0.45969 0.46218 0.46841 0.47571 0.50030 0.51114 0.52369 0.53008 0.54141 0.54500 0.55254 0.55968 0.56509 0.56757 0.58282 0.59200 0.59326 0.61763 0.63777 0.64873 0.65689 0.66147 0.66941 0.68811 0.69467 0.72429 0.73032 0.74997 0.76004 0.76333 0.77629 0.78719 0.78942 0.80677 0.81016 0.82609 0.83580 0.83929 0.85027 0.85340 0.85630 0.86345 0.86928 0.87282 0.88449 0.89212 0.90069 0.91494 0.91848 0.92128 0.93334 0.94080 0.94554 0.96235 0.97238 0.97832 0.98472 0.99301 0.99522 1.00870 1.02223 1.02499 1.03918 1.05464 1.06342 1.07227 1.08218 1.09299 1.10003 1.10936 1.12291 1.13166 1.13657 1.14589 1.15721 1.18009 1.21301 1.22369 1.26804 1.28254 1.29414 1.30444 1.33443 1.34592 1.39378 1.42097 1.43468 1.44920 1.45722 1.64198 1.71582 1.74963 22.21662 22.28895 22.31575 22.38446 22.38956 22.42606 22.43772 22.45065 22.46677 22.47952 22.48652 22.48948 22.49154 22.51476 22.52732 22.53427 22.54521 22.55506 22.57450 22.60383 22.61116 22.62371 22.65069 22.70738 22.71629 31.33175 41.44200 41.46928 41.48036 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 58 59 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.263358 -0.223147 -0.456748 -0.130859 -0.047267 -0.095935 -0.521538 -0.474893 -0.368206 -0.358128 -0.553865 -0.544231 0.004214 -0.467742 -0.454452 0.214846 -0.111888 0.404911 0.362502 -0.377903 -0.386922 -0.414881 -0.373566 -0.229663 -0.232809 -0.224875 -0.220102 -0.245046 -0.232594 0.286914 0.288867 0.273742 0.268607 0.256594 0.273194 0.264719 0.297578 0.281275 0.273330 0.254819 0.300777 0.272091 0.271813 0.269712 0.265512 0.260705 0.264737 0.261371 0.373570 0.244784 0.241146 0.285783 0.268710 0.235096 0.236032 0.232840 0.239540 0.237772 0.242515 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.263358 -0.223147 -0.083178 -0.130859 0.239647 0.192932 0.020811 0.054895 0.194092 0.196477 0.001731 -0.000327 0.273926 0.058475 0.071656 0.214846 -0.111888 0.404911 0.362502 -0.133119 -0.145776 -0.129098 -0.104857 0.005433 0.003224 0.007966 0.019438 -0.007274 0.009921 1.00000 6.47110833e+00 -2.20220193e-01 4.84847433e-01 3.01170765e+02 2.30979459e+01 2.70311321e+02 -4.80589811e+00 -1.24504275e+01 2.22794707e+02 -6.2980 -4.9073 -0.0003 0.0003 0.0007 5.7897 9.4418 19.7140 30.5780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7273 19.6954 30.5145 31.6560 38.6012 46.7273 59.5444 81.0429 93.4110 117.2337 136.1595 150.7031 165.5594 176.5885 202.7047 221.9405 238.0060 256.2774 279.0880 284.6523 328.3234 332.1291 335.4204 336.3724 366.3162 379.1363 390.7957 403.0566 404.4880 420.5691 436.2504 461.7511 469.5495 497.1345 507.4251 542.9535 565.9973 615.1594 616.0265 631.1720 637.1451 649.9065 664.8627 703.1748 705.6078 708.4927 719.7845 739.7802 756.0040 766.6978 782.4608 796.5697 802.1828 822.6969 843.2605 853.4505 859.8827 861.2008 879.0678 882.1930 892.7842 898.6226 907.4324 916.5384 932.0193 939.9065 941.1219 949.3319 974.1783 978.0989 981.5569 982.7463 986.3454 990.0138 991.1894 1004.0000 1005.5521 1011.8408 1014.4183 1027.0422 1029.1315 1030.6869 1038.3332 1051.3653 1084.9186 1085.3945 1091.7794 1096.1535 1120.7393 1124.0542 1152.7484 1161.1543 1162.7965 1167.2618 1174.6008 1178.7835 1191.1363 1198.9584 1205.0133 1208.0111 1209.4752 1214.1868 1225.7276 1234.5271 1247.3768 1256.9491 1275.6336 1287.7282 1291.4202 1303.1611 1308.0343 1313.7282 1321.5469 1323.0553 1324.9654 1325.2410 1328.9738 1329.5794 1342.4823 1352.9696 1359.5277 1373.4380 1380.9457 1383.4910 1435.9940 1437.1045 1461.5866 1475.2740 1481.6951 1481.9541 1482.5214 1483.3969 1490.5828 1497.9313 1502.8795 1510.8644 1590.7399 1593.8184 1609.5367 1610.7247 1620.1503 3017.6635 3023.7559 3026.5339 3033.5387 3033.9181 3036.0462 3041.3514 3042.6130 3046.4332 3060.5698 3075.1305 3079.2469 3083.0705 3089.8338 3090.6198 3108.5209 3110.0774 3125.2099 3132.2818 3134.1538 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1.0858 2.2344 2.1882 1.0797 1.0775 1.0788 1.0882 1.0845 6.0166 6.3592 6.1928 6.5697 9.7869 1.0815 1.0654 1.0632 1.0664 1.0626 1.0636 1.0634 1.0654 1.0666 1.0860 1.0903 1.1003 1.1017 1.1032 1.1029 1.1040 1.1031 1.0859 1.0883 1.0855 1.1026 1.0882 1.0936 1.1000 1.0930 1.0957 1.0981 1.1012 1.0967 1.0660 0.0002 0.0011 0.0021 0.0027 0.0036 0.0067 0.0099 0.0141 0.0106 0.0475 0.0302 0.0540 0.0530 0.0679 0.1155 0.0838 0.1521 0.1864 0.1631 0.1856 0.2330 0.3460 0.2156 0.2837 0.2037 0.1361 0.2461 0.2674 0.2279 0.3058 0.5062 0.3291 0.3373 0.5307 0.6016 0.6749 0.6798 1.4285 1.4371 0.8276 0.7527 0.8293 1.6207 0.7521 0.6288 0.7968 0.9193 1.2470 1.0324 0.6438 0.9133 0.5973 0.5379 0.6913 1.1432 0.5364 1.0032 0.5817 0.7608 1.3681 1.3817 1.3653 1.3579 1.2355 1.0234 1.4548 1.3033 1.5901 1.7084 0.8874 0.8200 2.0307 0.8488 3.0712 2.7014 0.7987 0.7886 1.2968 1.1653 1.5120 1.3605 1.4032 1.1427 1.7704 1.1001 1.6741 1.2032 1.3267 1.4441 3.1796 1.0944 1.0534 1.4793 1.1761 0.8675 0.8639 0.9657 0.9676 1.0917 1.6410 1.5171 1.0680 1.0963 1.0748 1.2083 1.2978 1.5528 1.3770 1.3477 1.6660 1.3122 1.3282 1.3910 1.4620 1.3664 1.3856 1.4108 1.4992 1.5948 1.5872 1.5090 1.6114 9.3064 10.0912 2.6716 2.7040 1.3575 1.3840 1.4045 2.8912 2.8337 1.3998 1.4105 1.4262 1.4481 1.4585 8.9701 9.5176 9.4523 10.0424 15.1358 5.8024 5.7392 5.7381 5.7821 5.7628 5.7762 5.7955 5.8113 5.8324 5.9933 6.0746 6.1466 6.1697 6.2053 6.2067 6.2850 6.2866 6.2491 6.2909 6.2823 6.3940 6.3226 6.3765 6.4192 6.4001 6.4558 6.4701 6.5360 6.5182 7.8877 1.0512 1.1470 0.0664 1.0127 0.2569 1.0710 0.1822 0.6036 0.0515 1.8256 1.1763 3.0335 0.7204 1.4528 0.1140 1.8878 1.3407 4.8984 3.1520 2.6892 32.6614 4.8181 4.4710 12.7177 2.6588 100.7202 9.3198 2.4545 28.8691 1.2809 10.6280 0.6598 2.4891 0.9743 0.3004 7.6151 12.2158 0.0569 0.0180 7.6204 13.3986 6.7760 23.1032 33.9772 36.0683 43.3460 1.9038 12.7268 33.2469 60.0086 19.3695 5.5594 5.4900 7.9230 12.4650 1.6620 9.2557 3.0908 1.3558 36.3033 10.2261 14.6447 10.8648 59.8728 9.0350 16.1668 22.6479 21.3691 40.3761 6.3815 0.9777 100.1041 7.7541 1.4873 11.5711 1.7423 0.2744 2.4062 1.7639 16.3697 9.9833 2.9702 15.6446 21.1192 1.8378 3.8761 37.8004 0.8606 18.4143 303.6223 20.7453 5.4415 48.6635 1.3673 0.8854 0.0580 3.5280 1.0289 0.5297 4.9727 2.4766 1.0041 7.1132 1.5052 3.0583 15.2862 2.0975 2.6892 19.7405 20.7764 0.8667 0.6099 1.9719 7.2038 4.3911 7.8975 1.6474 34.9036 8.3011 3.1753 15.0826 4.4705 0.4054 1.5807 11.9381 23.9630 8.2585 36.7421 21.5261 14.0792 14.3500 3.5860 7.0300 27.4699 27.7375 8.0960 1.1674 1.0735 18.5647 34.2546 95.3412 5.8051 8.5591 4.8368 10.0900 6.9774 1.4413 13.0147 15.3337 6.8432 18.3987 10.5707 3.6296 10.2384 0.1469 1.2347 19.0024 15.0731 3.1686 2.5413 1.2210 6.5385 1.5399 22.4631 3.3248 12.3888 22.1735 18.9631 12.6881 6.8552 25.6177 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.03 -0.03 0.00 0.00 -0.13 -0.09 -0.03 -0.05 -0.01 0.00 0.05 0.01 0.05 -0.04 -0.04 -0.09 0.02 -0.01 -0.01 -0.11 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