Gaussian 09 GINC-KIMIK2022 CBGUSER 000259885 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2442999999998 0 1 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29785.inp" -scrdir="/scratch/" chk=000259885.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000259885 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 26 26 26 6 47 24 26 25 57 5 6 9 13 7 8 27 11 15 10 14 28 11 29 30 12 31 32 12 16 33 34 35 36 37 38 39 40 17 41 42 19 43 44 18 20 18 45 46 21 22 48 49 23 50 24 51 25 52 53 24 54 55 56 58 59 60 1.4393 0.9776 1.38 1.447 1.4348 0.9761 1.5631 1.5739 1.5388 1.5365 1.5335 1.5383 1.1201 1.5586 1.5399 1.5572 1.5352 1.1165 1.5442 1.1006 1.1033 1.5398 1.1046 1.1063 1.5459 1.514 1.1221 1.104 1.1005 1.1083 1.1069 1.0996 1.0942 1.0949 1.5322 1.1055 1.1064 1.5338 1.1094 1.1068 1.4155 1.4 1.5056 1.1123 1.1098 1.3977 1.5312 1.1104 1.1094 1.3982 1.0922 1.406 1.0871 1.5312 1.1095 1.1067 1.398 1.0828 1.104 1.1069 1.0936 1.0937 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A120 A121 A122 A123 6 24 25 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 11 5 5 5 10 10 14 5 5 5 11 11 29 4 4 4 12 12 31 7 7 7 12 12 16 6 6 6 8 8 34 9 9 9 10 10 36 4 4 4 38 38 39 7 7 7 17 17 41 6 6 6 19 19 43 10 10 18 14 14 14 18 18 45 16 16 17 15 15 15 22 22 48 16 16 23 18 18 24 19 19 19 25 25 52 20 20 24 2 2 21 3 3 3 22 22 55 2 2 2 58 58 59 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 26 57 6 9 13 9 13 13 7 8 27 8 27 27 4 11 15 11 15 15 10 14 28 14 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 16 33 16 33 33 8 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 19 43 44 43 44 44 18 20 20 18 45 46 45 46 46 17 21 21 22 48 49 48 49 49 23 50 50 24 51 51 25 52 53 52 53 53 24 54 54 21 23 23 22 55 56 55 56 56 58 59 60 59 60 60 110.9388 117.7405 110.7451 100.6241 107.8724 113.5363 117.4388 107.8704 109.4282 110.4428 104.0974 108.2735 118.9462 107.4922 107.1631 106.2985 109.2763 108.8383 104.2563 114.5453 113.285 107.6232 112.7383 109.669 109.0607 109.0794 108.6121 104.695 111.7733 111.3067 111.6581 111.0122 106.4998 110.3513 111.0895 109.9933 109.4023 109.7927 106.1221 110.4998 111.0072 108.0102 112.8044 107.7746 106.4982 107.3285 109.175 111.8561 110.8866 111.0724 106.5482 112.8569 109.7077 109.0038 109.3477 109.7624 105.9271 110.168 112.0928 111.8763 108.1155 106.3589 107.9892 109.8658 110.5134 110.4463 109.8182 110.1719 105.9611 113.0445 108.5218 109.5261 109.4278 109.9374 106.1398 120.9093 120.1685 118.8495 113.8696 109.6186 109.4575 108.2027 109.8833 105.4635 122.5049 120.0936 117.3936 111.444 109.5518 109.7688 109.8962 110.0473 105.9851 122.0389 119.6515 118.3095 119.3828 121.6062 119.011 111.2733 110.4734 110.2784 109.1192 110.166 105.3619 117.983 120.06 121.9569 112.679 125.6756 121.6452 110.5757 109.0266 102.4014 112.3897 112.3989 109.56 110.336 110.3451 101.8398 111.8981 111.0011 110.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 26 26 24 24 24 57 57 57 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 1 1 1 4 4 4 15 15 15 1 1 1 4 4 4 11 11 11 5 5 5 14 14 14 28 28 28 5 5 5 10 10 10 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 7 16 16 16 33 33 33 7 7 12 12 33 33 7 7 7 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 10 10 20 20 10 10 18 18 14 14 45 45 46 46 16 16 17 17 15 15 15 48 48 48 49 49 49 16 16 50 50 18 18 51 51 19 19 19 52 52 52 53 53 53 20 20 54 54 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 6 6 6 24 24 26 26 26 25 25 25 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 24 4 11 15 21 23 58 59 60 22 55 56 7 8 27 7 8 27 7 8 27 1 11 15 1 11 15 1 11 15 12 31 32 12 31 32 12 31 32 38 39 40 38 39 40 38 39 40 10 14 28 10 14 28 10 14 28 11 29 30 11 29 30 11 29 30 8 34 35 8 34 35 8 34 35 19 43 44 19 43 44 19 43 44 12 16 33 12 16 33 12 16 33 17 41 42 17 41 42 17 41 42 6 34 35 6 34 35 6 34 35 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 18 20 18 20 18 20 18 45 46 18 45 46 18 45 46 22 48 49 22 48 49 22 48 49 17 21 17 21 23 50 23 50 16 21 16 21 16 21 24 51 24 51 25 52 53 25 52 53 25 52 53 24 54 24 54 2 23 2 23 3 55 56 3 55 56 3 55 56 2 21 2 21 -168.6042 79.4292 -44.7515 179.9034 -0.2686 62.2512 -61.9183 -179.8304 -60.5836 63.46 179.4638 172.5015 43.7337 -70.0535 -63.9188 167.3134 53.5262 57.5246 -71.2432 174.9697 -151.9346 -36.5199 87.8422 91.3715 -153.2137 -28.8517 -32.7667 82.6481 -152.9899 57.6631 -63.8574 178.9473 170.3498 48.8292 -68.366 -66.2991 172.1804 54.9851 173.2867 -66.277 55.1999 62.6939 -176.8698 -55.3929 -66.1436 54.2927 175.7696 63.3098 -176.3815 -55.2302 -176.4775 -56.1688 64.9824 -54.6156 65.6931 -173.1556 -34.0057 -155.044 86.0056 -157.4019 81.5598 -37.3906 80.5715 -40.4668 -159.4172 129.9711 9.7121 -107.9585 16.6666 -103.5924 138.737 -108.5007 131.2404 13.5697 64.1888 -57.3936 -172.8526 -177.0087 61.4089 -54.0501 -57.5849 -179.1673 65.3738 -57.4308 176.6372 60.2315 179.9645 54.0326 -62.3732 61.4875 -64.4445 179.1497 175.623 54.2852 -62.6404 -64.8974 173.7648 56.8392 53.8719 -67.4658 175.6086 10.4947 129.6601 -112.0629 131.6091 -109.2256 9.0515 -109.7133 9.4521 127.7292 -54.8458 67.3554 -177.0718 67.67 -170.1288 -54.556 -176.2492 -54.048 61.5248 54.4812 -67.9219 176.2803 179.3971 56.994 -58.8038 -63.3258 174.2711 58.4733 -23.816 159.3206 -148.455 34.6816 93.5167 -83.3467 43.616 -77.7418 167.036 165.3696 44.0119 -71.2103 -78.2844 160.3579 45.1357 -173.1583 -51.3221 64.6656 -52.0878 69.7484 -174.2639 64.1116 -174.0523 -58.0646 3.2467 -177.8082 -179.8493 -0.9042 177.8867 -1.9957 0.9591 -178.9233 -13.1419 167.8861 108.9998 -69.9722 -136.3302 44.6978 0.316 -179.7133 179.314 -0.7153 -178.8224 59.8086 -56.2577 59.5411 -61.8279 -177.8942 -56.807 -178.1761 65.7576 -0.4025 179.693 179.4814 -0.4231 -179.9097 0.2544 0.1189 -179.717 -174.5923 63.3173 -60.8372 -52.4359 -174.5264 61.3191 62.7783 -59.3122 176.5333 179.9701 -0.2163 -0.1273 179.6862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 20333 LenP2D= 62178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.95D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00144 0.00246 0.00349 0.00358 0.00461 0.00480 0.00548 0.00608 0.00762 0.00894 0.00976 0.01068 0.01227 0.01232 0.01491 0.01536 0.01707 0.01951 0.02043 0.02059 0.02071 0.02092 0.02105 0.02111 0.02213 0.02502 0.03025 0.03343 0.03533 0.03540 0.03546 0.03699 0.03792 0.03899 0.03970 0.04299 0.04478 0.04635 0.04737 0.04750 0.04775 0.04818 0.04855 0.04990 0.05004 0.05079 0.05152 0.05237 0.05336 0.05456 0.05541 0.05592 0.05695 0.05750 0.05822 0.05932 0.06340 0.06697 0.06963 0.07319 0.07440 0.07840 0.07932 0.08107 0.08155 0.08249 0.08318 0.08478 0.08764 0.09050 0.09555 0.09904 0.09930 0.10588 0.11121 0.11543 0.11775 0.11901 0.12072 0.12236 0.12433 0.13773 0.13933 0.14095 0.15470 0.15846 0.15967 0.16000 0.16000 0.16001 0.16003 0.16041 0.16122 0.16151 0.16171 0.16509 0.16980 0.18043 0.18769 0.19402 0.20577 0.21069 0.21633 0.21978 0.22150 0.22546 0.22891 0.23663 0.24354 0.24724 0.24857 0.25396 0.26196 0.26672 0.26824 0.27291 0.27694 0.28235 0.28297 0.28580 0.28675 0.28821 0.28993 0.29207 0.29365 0.29676 0.30320 0.30812 0.31379 0.31601 0.31922 0.32208 0.32339 0.32600 0.32611 0.32668 0.32751 0.32836 0.32887 0.32937 0.32954 0.32973 0.32995 0.33056 0.33059 0.33121 0.33226 0.33275 0.33363 0.33396 0.33693 0.33752 0.33952 0.33961 0.34276 0.34394 0.34471 0.34565 0.34726 0.35103 0.35687 0.37470 0.39202 0.39362 0.40858 0.41421 0.44469 0.45288 0.45592 0.47049 0.49097 0.51664 0.52074 RFO step: Lambda=-4.74194101D-08. 1 2 0.00098127 0.00000071 0.00000050 0.00000010 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 A120 A121 A122 A123 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 2.80422 1.87122 2.65986 2.76502 2.78204 1.87231 2.95250 2.98513 2.92731 2.93998 2.91053 2.92797 2.10554 2.97977 2.94016 2.94993 2.91699 2.09985 2.96008 2.08737 2.09076 2.93730 2.09444 2.09269 2.94148 2.90579 2.11034 2.08858 2.08849 2.09159 2.09121 2.08232 2.08335 2.08558 2.91388 2.09143 2.09740 2.92549 2.09069 2.09452 2.70369 2.67583 2.88769 2.09825 2.09204 2.66673 2.92371 2.09915 2.09611 2.66925 2.06951 2.66935 2.07128 2.90896 2.09244 2.10027 2.67340 2.06780 2.10274 2.08535 2.09372 2.09365 2.07893 1.89053 2.04571 1.89750 1.76228 1.89063 1.96378 2.05075 1.88569 1.90862 1.97066 1.81694 1.86691 2.07805 1.84763 1.87285 1.88118 1.95036 1.88878 1.79422 1.98792 1.96004 1.89651 1.97888 1.90644 1.90471 1.90060 1.87545 1.82091 1.95705 1.92772 1.95433 1.93633 1.86881 1.94568 1.91876 1.92974 1.88037 1.91757 1.86951 1.94946 1.94750 1.83993 1.99378 1.85322 1.86860 1.87187 1.89690 1.94830 1.93684 1.93822 1.87207 1.96310 1.93449 1.88148 1.90855 1.91799 1.85496 1.90818 1.95143 1.95860 1.89360 1.86736 1.88172 1.92340 1.93004 1.90516 1.91143 1.92374 1.86941 2.01084 1.89377 1.90636 1.88118 1.89624 1.87053 2.11241 2.11532 2.05442 1.97719 1.89704 1.93035 1.89268 1.91123 1.85059 2.12718 2.09192 2.06392 1.95703 1.91585 1.93089 1.88853 1.90466 1.86407 2.14152 2.08626 2.05540 2.11850 2.10197 2.06271 1.96513 1.91971 1.90552 1.89833 1.90922 1.86314 2.07330 2.08852 2.12136 2.01683 2.17964 2.08671 1.96831 1.93345 1.81729 1.92270 1.93020 1.88798 1.94481 1.94440 1.83621 1.90937 1.91384 1.91394 3.08428 1.12535 -1.04156 -3.13888 0.00009 1.06935 -1.06844 -3.14109 -1.03771 1.12645 -3.13094 3.06898 0.79066 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0.00033 0.00038 0.00041 0.00077 0.00060 0.00098 0.00070 0.00053 0.00091 0.00059 0.00042 0.00080 -0.00008 -0.00008 0.00003 0.00004 0.00004 0.00015 0.00005 0.00005 0.00016 0.00195 0.00207 0.00230 0.00198 0.00210 0.00233 0.00192 0.00204 0.00227 -0.00016 -0.00012 -0.00022 -0.00033 -0.00028 -0.00038 -0.00026 -0.00022 -0.00032 -0.00101 -0.00087 -0.00099 -0.00098 -0.00085 -0.00096 -0.00104 -0.00090 -0.00102 -0.00140 -0.00157 -0.00159 -0.00126 -0.00143 -0.00145 -0.00163 -0.00180 -0.00182 -0.00017 -0.00007 0.00009 -0.00034 -0.00024 -0.00008 0.00005 0.00015 0.00031 -0.00009 -0.00022 -0.00013 -0.00004 -0.00017 -0.00008 0.00011 -0.00002 0.00007 0.00004 0.00007 0.00013 0.00007 0.00010 0.00016 -0.00003 0.00000 0.00005 0.00144 0.00171 0.00150 0.00137 0.00163 0.00143 0.00145 0.00172 0.00151 -0.00021 -0.00019 -0.00023 -0.00018 -0.00016 -0.00019 -0.00029 -0.00027 -0.00030 0.00025 0.00035 0.00031 0.00031 0.00041 0.00037 0.00028 0.00037 0.00033 -0.00013 0.00013 -0.00015 0.00010 -0.00016 0.00009 0.00034 0.00042 0.00051 0.00021 0.00029 0.00038 0.00025 0.00034 0.00042 0.00000 0.00007 -0.00001 -0.00017 -0.00010 -0.00018 -0.00022 -0.00015 -0.00023 0.00057 0.00042 0.00033 0.00018 -0.00035 -0.00034 -0.00011 -0.00010 -0.00068 -0.00053 -0.00080 -0.00065 -0.00084 -0.00070 -0.00009 -0.00006 -0.00024 -0.00020 0.00005 -0.00006 0.00003 0.00008 -0.00003 0.00006 0.00011 0.00000 0.00009 -0.00006 -0.00008 -0.00007 -0.00009 -0.00012 -0.00008 -0.00016 -0.00011 0.00007 0.00015 0.00003 0.00010 0.00018 0.00006 0.00013 0.00021 0.00009 0.00020 0.00015 0.00022 0.00017 2.80441 1.87118 2.65985 2.76500 2.78213 1.87225 2.95258 2.98502 2.92739 2.94003 2.91052 2.92795 2.10556 2.97976 2.94013 2.95001 2.91709 2.09980 2.96008 2.08738 2.09074 2.93728 2.09444 2.09271 2.94145 2.90582 2.11035 2.08859 2.08848 2.09157 2.09121 2.08234 2.08328 2.08555 2.91384 2.09144 2.09739 2.92543 2.09069 2.09457 2.70370 2.67583 2.88765 2.09828 2.09203 2.66676 2.92379 2.09910 2.09608 2.66929 2.06951 2.66940 2.07123 2.90885 2.09243 2.10027 2.67335 2.06778 2.10271 2.08533 2.09370 2.09363 2.07894 1.89050 2.04586 1.89762 1.76236 1.89062 1.96361 2.05078 1.88560 1.90874 1.97076 1.81675 1.86694 2.07808 1.84764 1.87288 1.88106 1.95020 1.88860 1.79435 1.98808 1.96020 1.89655 1.97879 1.90661 1.90477 1.90055 1.87532 1.82079 1.95708 1.92773 1.95426 1.93640 1.86888 1.94573 1.91879 1.92974 1.88034 1.91764 1.86941 1.94940 1.94751 1.83994 1.99391 1.85321 1.86851 1.87194 1.89708 1.94831 1.93687 1.93802 1.87200 1.96302 1.93440 1.88155 1.90866 1.91800 1.85493 1.90819 1.95154 1.95841 1.89363 1.86717 1.88194 1.92333 1.92993 1.90522 1.91150 1.92380 1.86938 2.01088 1.89362 1.90642 1.88117 1.89638 1.87043 2.11242 2.11533 2.05439 1.97720 1.89697 1.93042 1.89265 1.91132 1.85052 2.12715 2.09196 2.06389 1.95711 1.91574 1.93093 1.88860 1.90461 1.86403 2.14154 2.08623 2.05542 2.11843 2.10202 2.06273 1.96513 1.91968 1.90546 1.89843 1.90924 1.86310 2.07328 2.08856 2.12135 2.01680 2.17961 2.08677 1.96836 1.93338 1.81719 1.92266 1.93028 1.88805 1.94483 1.94441 1.83624 1.90942 1.91377 1.91389 3.08313 1.12419 -1.04269 -3.13909 -0.00017 1.06945 -1.06843 -3.14105 -1.03747 1.12662 -3.13077 3.06919 0.79092 -1.18845 -1.04914 2.95577 0.97640 1.06300 -1.21528 3.08854 -2.75810 -0.69602 1.42944 1.47402 -2.74709 -0.62163 -0.69434 1.36774 -2.78999 0.97212 -1.11191 3.11078 2.95283 0.86881 -1.19169 -1.17365 3.02551 0.96501 3.07564 -1.11018 1.00701 1.14548 -3.04034 -0.92315 -1.10581 0.99155 3.10874 1.03497 -3.12712 -1.03636 -3.11008 -0.98898 1.10177 -1.00204 1.11906 -3.07337 -0.56533 -2.68381 1.51643 -2.77817 1.38654 -0.69640 1.40978 -0.70870 -2.79164 2.37492 0.27961 -1.78172 0.36215 -1.73316 2.48870 -1.78211 2.40576 0.34444 1.01327 -1.09678 -3.13024 3.10467 0.99462 -1.03884 -1.14761 3.02553 0.99207 -0.95135 3.07616 1.05382 -3.11712 0.91039 -1.11195 1.12381 -1.13187 3.12897 3.02434 0.90853 -1.14375 -1.14237 3.02501 0.97273 0.91582 -1.19999 3.03092 0.11935 2.18910 -2.01363 2.23970 -1.97374 0.10672 -1.95654 0.11321 2.19367 -0.94498 1.19769 -3.06217 1.16172 -2.97879 -0.95547 -3.09057 -0.94790 1.07542 0.92935 -1.22773 3.02559 -3.12279 1.00332 -1.02655 -1.06763 3.05848 1.02861 -0.38979 2.80198 -2.62180 0.56997 1.61500 -1.47641 0.80866 -1.29629 2.96211 2.93542 0.83048 -1.19431 -1.29532 2.88292 0.85814 3.05807 -1.12539 0.92735 -1.10830 0.99142 3.04416 0.91304 3.01276 -1.21769 0.07092 -3.09125 -3.11915 0.00187 3.09298 -0.04628 -0.00006 -3.13931 -0.27928 2.88256 1.82811 -1.29323 -2.44320 0.71864 -0.00172 3.13806 3.12004 -0.02336 3.10731 0.98700 -1.05185 0.99189 -1.12842 3.11592 -1.03022 3.13266 1.09381 -0.00193 -3.14110 3.13737 -0.00180 3.13877 -0.00030 -0.00105 -3.14012 -3.12082 0.99237 -1.09395 -0.98847 3.12472 1.03839 1.04047 -1.12952 3.06734 -3.13674 0.00208 0.00239 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.005649 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.576664e-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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 26 26 26 6 47 24 26 25 57 5 6 9 13 7 8 27 11 15 10 14 28 11 29 30 12 31 32 12 16 33 34 35 36 37 38 39 40 17 41 42 19 43 44 18 20 18 45 46 21 22 48 49 23 50 24 51 25 52 53 24 54 55 56 58 59 60 1.4839 0.9902 1.4075 1.4632 1.4722 0.9908 1.5624 1.5797 1.5491 1.5558 1.5402 1.5494 1.1142 1.5768 1.5559 1.561 1.5436 1.1112 1.5664 1.1046 1.1064 1.5543 1.1083 1.1074 1.5566 1.5377 1.1167 1.1052 1.1052 1.1068 1.1066 1.1019 1.1025 1.1036 1.542 1.1067 1.1099 1.5481 1.1063 1.1084 1.4307 1.416 1.5281 1.1103 1.1071 1.4112 1.5472 1.1108 1.1092 1.4125 1.0951 1.4126 1.0961 1.5394 1.1073 1.1114 1.4147 1.0942 1.1127 1.1035 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A120 A121 A122 A123 6 24 25 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 11 5 5 5 10 10 14 5 5 5 11 11 29 4 4 4 12 12 31 7 7 7 12 12 16 6 6 6 8 8 34 9 9 9 10 10 36 4 4 4 38 38 39 7 7 7 17 17 41 6 6 6 19 19 43 10 10 18 14 14 14 18 18 45 16 16 17 15 15 15 22 22 48 16 16 23 18 18 24 19 19 19 25 25 52 20 20 24 2 2 21 3 3 3 22 22 55 2 2 2 58 58 59 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 26 57 6 9 13 9 13 13 7 8 27 8 27 27 4 11 15 11 15 15 10 14 28 14 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 16 33 16 33 33 8 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 19 43 44 43 44 44 18 20 20 18 45 46 45 46 46 17 21 21 22 48 49 48 49 49 23 50 50 24 51 51 25 52 53 52 53 53 24 54 54 21 23 23 22 55 56 55 56 56 58 59 60 59 60 60 108.3191 117.2108 108.7188 100.971 108.3249 112.5165 117.4993 108.0419 109.356 112.9107 104.1032 106.9659 119.0634 105.8616 107.3064 107.7836 111.7472 108.2194 102.8012 113.8992 112.3018 108.6623 113.3815 109.2308 109.1316 108.8963 107.4552 104.3307 112.1308 110.4501 111.9746 110.9436 107.075 111.4792 109.9371 110.5662 107.7374 109.8689 107.1152 111.6958 111.5838 105.4201 114.2349 106.1815 107.0626 107.2503 108.6846 111.6294 110.9728 111.0518 107.262 112.4773 110.8382 107.8007 109.3519 109.8929 106.2812 109.3306 111.8088 112.2195 108.4954 106.992 107.8144 110.2025 110.583 109.1575 109.517 110.222 107.1094 115.2126 108.505 109.2262 107.7837 108.6466 107.1733 121.0322 121.199 117.7097 113.2847 108.6926 110.6009 108.4423 109.5055 106.0309 121.8782 119.858 118.2538 112.1298 109.7699 110.6321 108.2047 109.1289 106.8031 122.7002 119.5339 117.7658 121.3812 120.4343 118.1844 112.5939 109.9912 109.178 108.766 109.3901 106.7499 118.7911 119.6636 121.5451 115.556 124.8842 119.5596 112.7756 110.7786 104.1232 110.1626 110.5925 108.1735 111.4295 111.4058 105.2072 109.3986 109.6547 109.6607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 26 26 24 24 24 57 57 57 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 1 1 1 4 4 4 15 15 15 1 1 1 4 4 4 11 11 11 5 5 5 14 14 14 28 28 28 5 5 5 10 10 10 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 7 16 16 16 33 33 33 7 7 12 12 33 33 7 7 7 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 10 10 20 20 10 10 18 18 14 14 45 45 46 46 16 16 17 17 15 15 15 48 48 48 49 49 49 16 16 50 50 18 18 51 51 19 19 19 52 52 52 53 53 53 20 20 54 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 6 6 6 24 24 26 26 26 25 25 25 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 4 11 15 21 23 58 59 60 22 55 56 7 8 27 7 8 27 7 8 27 1 11 15 1 11 15 1 11 15 12 31 32 12 31 32 12 31 32 38 39 40 38 39 40 38 39 40 10 14 28 10 14 28 10 14 28 11 29 30 11 29 30 11 29 30 8 34 35 8 34 35 8 34 35 19 43 44 19 43 44 19 43 44 12 16 33 12 16 33 12 16 33 17 41 42 17 41 42 17 41 42 6 34 35 6 34 35 6 34 35 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 18 20 18 20 18 20 18 45 46 18 45 46 18 45 46 22 48 49 22 48 49 22 48 49 17 21 17 21 23 50 23 50 16 21 16 21 16 21 24 51 24 51 25 52 53 25 52 53 25 52 53 24 54 24 54 2 23 2 23 3 55 56 3 55 56 3 55 56 2 21 2 176.7164 64.4778 -59.6769 -179.8445 0.0049 61.2693 -61.2172 -179.9714 -59.4564 64.5406 -179.3898 175.8394 45.3012 -68.1103 -60.1281 169.3338 55.9223 60.8864 -69.6518 176.9367 -158.0713 -39.9136 81.8448 84.4149 -157.4273 -35.669 -39.8164 78.3414 -159.9003 55.7031 -63.7029 178.2327 169.1826 49.7766 -68.2878 -67.248 173.346 55.2816 176.1094 -63.7272 57.5653 65.5179 -174.3187 -53.0261 -63.4683 56.695 177.9876 59.3089 -179.164 -59.3667 -178.1755 -56.6484 63.1488 -57.3974 64.1297 -176.0731 -32.3336 -153.7212 86.9417 -159.1209 79.4915 -39.8456 80.834 -40.5536 -159.8907 136.1528 16.1102 -101.9939 20.822 -99.2206 142.6753 -102.0143 137.9431 19.839 58.0656 -62.8367 -179.3545 177.9038 57.0016 -59.5163 -65.7563 173.3415 56.8236 -54.5028 176.2637 60.3866 -178.5951 52.1714 -63.7057 64.3833 -64.8502 179.2727 173.2791 52.0507 -65.5395 -65.457 173.3146 55.7243 52.4744 -68.754 173.6557 6.7558 125.3284 -115.4582 128.2469 -113.1804 6.0329 -112.1847 6.388 125.6013 -54.1311 68.6339 -175.4365 66.5719 -170.663 -54.7334 -177.0603 -54.2953 61.6344 53.2332 -70.3634 173.3359 -178.9405 57.4629 -58.8378 -61.1868 175.2166 58.9159 -22.3259 160.5345 -150.2094 32.6509 92.5422 -84.5975 46.3134 -74.2961 169.6875 168.1756 47.5661 -68.4503 -74.2305 165.16 49.1436 175.2146 -64.484 53.1339 -63.4913 56.8101 174.4281 52.3254 172.6268 -69.7553 4.0303 -177.1398 -178.7332 0.0967 177.2345 -2.6324 0.0029 -179.864 -15.9626 165.1893 104.7885 -74.0595 -139.9369 41.2151 -0.0935 179.8012 178.7786 -1.3268 178.0329 56.5544 -60.2679 56.8264 -64.6521 178.5257 -59.0334 179.4881 62.6659 -0.1069 -179.9674 179.7622 -0.0983 179.8456 -0.0124 -0.0513 -179.9093 -178.814 56.8502 -62.6809 -56.6411 179.023 59.4919 59.6072 -64.7287 175.7402 -179.7335 0.1103 0.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2442999999998 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4944603 0.0718295 0.0694212 -9.94140 -9.94106 -9.90466 -9.89939 -9.89722 -9.89404 -9.89336 -9.89300 -9.89037 -9.88940 -9.88892 -9.88779 -9.88763 -9.88621 -9.88211 -9.88198 -9.88156 -9.88096 -9.87952 -9.87906 -9.85836 -0.96998 -0.93504 -0.93219 -0.78806 -0.77088 -0.73815 -0.72688 -0.71216 -0.68728 -0.67965 -0.66384 -0.65833 -0.63180 -0.62823 -0.60390 -0.59776 -0.56349 -0.56226 -0.54837 -0.54182 -0.52899 -0.51209 -0.50101 -0.48741 -0.46631 -0.46144 -0.45802 -0.43786 -0.43236 -0.42858 -0.42595 -0.41445 -0.41345 -0.40754 -0.39783 -0.39093 -0.38560 -0.37905 -0.37454 -0.37122 -0.36609 -0.36503 -0.35771 -0.34897 -0.34450 -0.33976 -0.33305 -0.32688 -0.32419 -0.32340 -0.31828 -0.31348 -0.31192 -0.30461 -0.29724 -0.29511 -0.29225 -0.28584 -0.28144 -0.27359 -0.26939 -0.26883 -0.26711 -0.26163 -0.25632 -0.25257 -0.24081 -0.22998 -0.21390 -0.20778 -0.20494 -0.17628 -0.02706 -0.00712 0.03680 0.04980 0.05856 0.07275 0.08101 0.08570 0.08890 0.09102 0.09456 0.09831 0.09942 0.10655 0.11056 0.11341 0.11650 0.12404 0.12529 0.13253 0.13452 0.14227 0.14300 0.14402 0.14682 0.15253 0.15856 0.16033 0.16327 0.16904 0.16932 0.17220 0.17746 0.17913 0.18153 0.18242 0.19048 0.19514 0.19662 0.20089 0.20391 0.20779 0.21069 0.21525 0.21756 0.22139 0.22264 0.22682 0.23159 0.23190 0.23546 0.23974 0.24820 0.24902 0.25427 0.25886 0.26255 0.26558 0.27458 0.27576 0.28201 0.28943 0.29181 0.29702 0.29934 0.30278 0.31081 0.31236 0.31929 0.32501 0.32732 0.33519 0.33683 0.34024 0.34538 0.35466 0.36116 0.36281 0.36871 0.37414 0.38357 0.38676 0.39753 0.39946 0.40134 0.40662 0.40832 0.41811 0.42035 0.42471 0.42497 0.42952 0.43385 0.44027 0.44319 0.45091 0.45313 0.46135 0.46264 0.46973 0.47630 0.48325 0.48910 0.49645 0.50276 0.51596 0.52251 0.52798 0.52954 0.53371 0.54494 0.55140 0.55987 0.56773 0.57203 0.58942 0.59566 0.60693 0.61768 0.62083 0.63460 0.65125 0.65965 0.66487 0.66805 0.68135 0.70336 0.71944 0.73463 0.74198 0.74735 0.75248 0.77553 0.79174 0.80580 0.81244 0.83845 0.84053 0.85092 0.85686 0.86468 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 60 H 1S 2S 1 -0.6032 -0.9755 1.4374 1.8389 -168.5738 -155.9296 -157.0431 15.0451 15.8523 2.6695 -8.0583 4.5859 3.4724 15.0451 15.8523 2.6695 -401.1788 -14.2296 20.1902 -55.8058 30.4814 -17.1832 -3.7552 -18.2345 13.9632 -43.3462 -18986.3069 -1812.9982 -1287.0733 1714.0713 500.0972 64.1595 -129.6577 13.3773 -90.5731 -3259.4121 -2899.3669 -499.7363 -72.2489 107.6379 -71.1035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436229 0.0713492 0.0692115 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= 302 302 302 304 305 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 20260 LenP2D= 61819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 299 299 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1120.43185319882 -1120.58789791994 -0.156044721121 -1120.96483663457 -0.376938714628 -1120.97771771929 -0.012881084724 -1120.99097976068 -0.013262041384 -1120.99268772233 -0.001707961649 -1120.99276462772 -0.000076905393 -1120.99277712031 -0.000012492592 -1120.99287969503 -0.000102574714 -1120.99291803924 -0.000038344217 -1120.99291412313 0.000003916117 -1120.99291870081 -0.000004577681 -1120.99291881908 -0.000000118271 -1120.99291881981 -0.000000000731 -1120.99291881997 -0.000000000159 -1120.99291881994 0.000000000026 -1120.99291882 16 1.116212779591e+03 -7.432100533183e+03 2.784292070836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -2.37318497e-01 -3.83773837e-01 5.65505724e-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 60 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004222418 0.004129407 -0.026653629 -0.011573836 0.003227289 0.003748095 0.020796687 -0.017891820 -0.006067536 0.005833971 -0.005679876 0.010609575 -0.001332125 0.002276561 -0.005561930 -0.006383624 -0.000581833 0.003022170 0.003089129 -0.006324876 0.006932960 -0.004221226 0.003996571 0.006515197 0.004331264 -0.002130206 -0.005511036 0.003490929 0.002409765 0.000051707 0.002330460 0.003849948 0.004796384 -0.001922348 -0.005326498 -0.004102942 -0.001508009 0.003589436 -0.003600515 0.000895481 0.004981359 0.000731903 -0.006347930 -0.002008593 0.000471643 0.003995230 -0.001192857 0.000588513 0.000866761 0.010005430 0.009446971 -0.002615632 0.003080474 0.003814508 -0.004828868 -0.000492991 0.003361765 0.001905695 -0.005152932 -0.005285972 0.005638185 -0.005886277 -0.005645722 0.003540860 0.004890577 -0.004467330 -0.001001666 -0.003050819 -0.002320690 -0.002727966 0.009863437 0.008845625 0.000041393 0.000301361 -0.004479535 -0.007058405 0.008260514 0.008079604 -0.001714032 0.001989287 -0.003559026 0.000877225 -0.002962172 0.004016407 -0.000755817 0.000348832 0.003174354 -0.001906394 0.001123165 -0.001424423 -0.000361179 -0.000879161 0.002923307 -0.000071499 -0.000335386 -0.001839862 0.002787370 0.004840295 -0.002171634 0.000267288 -0.000597153 -0.001435945 0.000993653 -0.000425077 0.002346609 -0.001419168 -0.001464098 0.001120369 0.002333924 0.000099611 -0.000411387 0.000610577 -0.001440830 -0.000418968 -0.004596884 0.001031722 -0.000738528 0.000829507 0.005670120 0.001934085 -0.000168992 0.001394594 0.000042329 0.000839956 -0.003229337 -0.000809013 0.001299463 0.001426897 0.000001528 0.001273869 -0.000203587 0.001979054 0.001601659 -0.000608117 0.000518925 -0.001019353 0.000077299 -0.001648262 0.010057586 0.000145468 0.001307970 0.003730485 -0.002210488 0.000104007 0.001616185 -0.001455530 -0.000601340 -0.000187159 -0.000935490 -0.000959983 -0.003123695 0.002575467 0.002780634 0.002058627 0.002032221 -0.000017268 -0.000772778 0.000557191 0.003679062 -0.004121129 -0.005053142 -0.004192154 -0.003702489 0.008246053 0.001870328 -0.005588324 0.004387361 0.001641981 -0.005261490 -0.006329150 0.008595813 -0.000375652 -0.009529475 -0.001359720 -0.000765389 -0.002181808 -0.009273307 -0.004722779 -0.005248127 -0.004495728 0.026653629 0.004875712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.00706987792 -1121.00708795955 -0.000018081630 -1121.00708757367 0.000000385885 -1121.00708814683 -0.000000573162 -1121.00708814949 -0.000000002657 -1121.00708815072 -0.000000001229 -1121.00708815081 -0.000000000088 -1121.00708815085 -0.000000000042 -1121.00708815 8 1.115185224093e+03 -7.381548754212e+03 2.759540684039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.904447 -9.901188 -9.901171 -9.898705 -9.897641 -9.896337 -9.894770 -9.894468 -9.892635 -9.892213 -9.890779 -9.889420 -9.888695 -9.888506 -9.887291 -9.886031 -9.883144 -9.865224 -0.958968 -0.922517 -0.919295 -0.784429 -0.768544 -0.734860 -0.724014 -0.709245 -0.683530 -0.677642 -0.661373 -0.655948 -0.631585 -0.627429 -0.603856 -0.599282 -0.562682 -0.560347 -0.545521 -0.539563 -0.528667 -0.511535 -0.501858 -0.489200 -0.465080 -0.460298 -0.451772 -0.433583 -0.427339 -0.426897 -0.425540 -0.414344 -0.406296 -0.405176 -0.397173 -0.389159 -0.382142 -0.378854 -0.375117 -0.370058 -0.366146 -0.363547 -0.356417 -0.347808 -0.344095 -0.339655 -0.333624 -0.328080 -0.325806 -0.323448 -0.318295 -0.314958 -0.307431 -0.304944 -0.300091 -0.297787 -0.293724 -0.287180 -0.283900 -0.277424 -0.272150 -0.270173 -0.268297 -0.263993 -0.258373 -0.252873 -0.244517 -0.235303 -0.216772 -0.209662 -0.208701 -0.179829 -0.029879 -0.014330 0.030450 0.047657 0.050029 0.070743 0.073996 0.082013 0.085297 0.089094 0.093432 0.097264 0.099277 0.101374 0.106239 0.111100 0.113156 0.117566 0.121084 0.130200 0.133366 0.137300 0.138095 0.140372 0.144783 0.149111 0.151388 0.155903 0.157084 0.161551 0.165890 0.168844 0.172493 0.174883 0.176996 0.177621 0.182873 0.185240 0.191753 0.196425 0.199850 0.201863 0.203710 0.208918 0.212316 0.214679 0.217145 0.217821 0.226933 0.230440 0.232852 0.235993 0.239295 0.244269 0.246366 0.247562 0.252314 0.253844 0.266737 0.273268 0.278681 0.284699 0.285872 0.290024 0.295084 0.301199 0.304006 0.308235 0.309843 0.319076 0.323200 0.328164 0.329836 0.333527 0.339390 0.346501 0.351587 0.356306 0.363848 0.364752 0.368388 0.376128 0.387797 0.391447 0.394123 0.399225 0.401074 0.405873 0.413219 0.417295 0.418457 0.419501 0.426722 0.430518 0.434225 0.440904 0.442487 0.447996 0.455053 0.463837 0.465977 0.473394 0.483807 0.485890 0.489843 0.503065 0.514100 0.517505 0.523410 0.530091 0.537893 0.545855 0.551643 0.557504 0.567874 0.579753 0.587691 0.596950 0.609749 0.617608 0.622807 0.641061 0.645043 0.654768 0.662082 0.671049 0.692745 0.716319 0.733010 0.735054 0.740796 0.748775 0.772058 0.788665 0.800639 0.816476 0.827934 0.829251 0.845289 0.853954 0.862026 0.874313 0.877915 0.882420 0.896682 0.914939 0.933576 0.940559 0.953697 0.957449 0.957647 0.972592 0.982451 0.988263 0.995075 0.998356 1.003744 1.011985 1.023983 1.033599 1.040719 1.049397 1.051688 1.061227 1.069081 1.076413 1.093066 1.099141 1.104568 1.110691 1.115975 1.124147 1.136472 1.148529 1.158546 1.164626 1.177209 1.189372 1.203939 1.209775 1.216882 1.233595 1.244483 1.253828 1.263986 1.275019 1.280615 1.294076 1.302230 1.320787 1.364291 1.369235 1.396151 1.429810 1.461693 1.476425 1.496289 1.519054 1.566052 1.641574 1.642038 1.669225 1.800417 1.835613 22.341974 22.469520 22.517926 22.522089 22.559376 22.582904 22.592487 22.616658 22.620664 22.632657 22.653649 22.658856 22.669420 22.693415 22.700575 22.717930 22.720682 22.723161 22.748477 22.768245 22.773917 22.777088 22.819460 41.485917 41.567164 41.601313 29.116571 29.119116 29.117187 15.956497 15.960311 15.958367 15.959983 15.957776 15.954524 15.958001 15.957254 15.957449 15.953829 15.954142 15.953977 15.956102 15.956579 15.956962 15.956269 15.956686 15.957283 15.952867 15.956823 15.957154 15.956601 15.955483 2.538103 2.544130 2.484015 1.362243 1.445856 1.433966 1.406635 1.367868 1.488630 1.598149 1.536840 1.514144 1.483879 1.561018 1.620420 1.422325 1.462803 1.465071 1.378397 1.379436 1.389588 1.431007 1.445703 1.352057 1.366298 1.330801 1.303127 1.244602 1.216874 1.178442 1.061216 1.193850 1.154671 1.315839 1.090551 1.147235 1.160249 1.121504 1.333046 1.200860 1.097717 1.211170 1.468049 1.282399 1.269298 1.138941 1.192835 1.228872 1.332163 1.270144 1.232737 1.318573 1.225524 1.274369 1.294607 1.335942 1.273819 1.374871 1.478035 1.457882 1.913140 1.847830 1.378854 1.462749 1.449867 1.482131 1.628344 1.514146 2.213398 2.206926 1.203155 1.648887 1.353419 1.618035 1.448185 1.479324 1.879421 1.013632 1.215575 1.303060 1.178196 1.212458 1.164979 1.250968 1.268669 1.345265 1.240103 1.241280 1.225704 1.222787 1.268828 1.108331 1.198931 1.513304 1.173500 1.347572 1.254103 1.258608 1.569630 1.269746 1.365183 1.309341 1.299436 1.304949 1.188822 1.427815 1.353604 1.265688 1.305923 1.272175 1.328647 1.488328 1.511764 1.453983 1.263717 1.471156 1.629656 1.342068 1.327802 1.436525 1.465285 1.437016 1.460168 1.154158 1.585009 1.599160 1.522779 1.330903 1.525469 1.538641 1.706235 1.450488 1.409840 1.447219 1.458106 1.512060 1.573378 1.620314 1.713661 1.670902 1.520234 1.451442 1.626015 1.654792 1.685486 1.717292 1.534293 1.816923 1.825960 1.771592 1.636936 1.952233 1.767961 2.157533 1.907589 2.030774 1.976082 2.029086 2.000996 2.229244 1.766823 2.317471 2.006568 1.919494 2.162751 2.232371 1.864996 2.274712 2.063393 2.267770 2.051425 1.956284 1.988372 1.978771 2.073468 2.112934 2.010259 2.129606 2.045975 1.680088 2.222461 1.816524 1.868232 1.888197 2.107110 2.348305 2.094167 2.123417 1.992451 2.171563 2.126921 2.119885 2.441654 2.829374 2.608262 2.267610 2.292068 2.056262 2.115192 2.150286 2.315326 2.223976 2.305114 2.294632 2.427723 2.341022 2.633377 2.373209 2.411343 2.286508 3.093427 2.819414 2.571797 2.804955 2.731940 2.658536 2.930297 2.744041 2.931124 2.987173 3.031908 2.932659 2.882440 2.800225 2.849744 3.019544 2.745929 2.798206 2.885942 2.850343 2.760706 2.870116 2.810475 2.773663 2.637255 2.630604 2.885940 2.878404 2.812379 2.673118 2.918184 2.887349 2.842922 2.687931 2.728212 2.689904 2.687756 2.830601 2.780192 2.786547 2.681583 2.772879 2.889799 2.834504 2.810826 2.775352 2.800859 2.874072 2.819712 2.879406 2.905393 2.897598 2.845207 2.814494 2.976827 2.971805 3.062857 2.992488 2.996293 3.049591 3.206371 4.364438 3.465533 3.443940 5.326925 5.214748 57.410494 57.417558 57.390907 57.415685 57.414476 57.407403 57.408393 57.410953 57.406933 57.407260 57.394817 57.403961 57.385071 57.394118 57.385212 57.388417 57.400241 57.390305 57.396926 57.393940 57.396746 57.397082 57.384664 105.851425 105.841538 105.842297 1.115185224093D+03 PT11062.300S 2018-02-20T15:25:47.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|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|60 H 1S|2S 1.13227 0.85945 0.93825 0.91943 1.02674 1.31719 1.12547 0.22731 0.51619 0.39510 1.13228 0.85939 0.94320 0.89093 1.00891 1.20947 1.23296 0.19756 0.38158 0.40628 1.13229 0.85955 0.94447 0.88810 1.23031 1.02477 1.20676 0.47471 0.26268 0.40340 1.17435 0.81380 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0.84894 -0.07783 -0.02777 0.05608 1.17422 0.81413 0.72063 0.65884 0.88355 0.89990 0.90565 0.13243 0.18836 0.20832 1.17435 0.81377 0.75357 0.40549 0.92946 0.84225 0.82908 -0.16636 0.04306 0.06998 1.17426 0.81416 0.71918 0.63178 0.87550 0.88128 0.91041 0.08224 0.12272 0.15210 1.17433 0.81393 0.74777 0.56391 0.92719 0.86133 0.84830 0.03738 0.18412 0.19730 1.17427 0.81395 0.74353 0.57749 0.93488 0.86458 0.85756 0.12703 0.22104 0.24260 1.17428 0.81418 0.72578 0.61461 0.87178 0.87850 0.91891 0.04569 0.16468 0.19411 1.17425 0.81404 0.74115 0.53962 0.92867 0.87492 0.86269 0.08598 0.21146 0.21589 1.17443 0.81393 0.77703 0.30251 0.76556 0.90191 0.88572 -0.04306 0.03610 0.05814 1.17440 0.81420 0.74487 0.59945 0.87185 0.76037 0.95957 0.10489 0.06306 0.25599 1.17432 0.81428 0.75141 0.67775 0.88312 0.87109 0.89873 0.17766 0.13811 0.15230 0.51545 0.26373 0.51456 0.22987 0.51910 0.26588 0.51724 0.25131 0.51917 0.26383 0.51508 0.26443 0.51047 0.27167 0.51207 0.25670 0.52056 0.27262 0.51437 0.25797 0.51835 0.28946 0.50859 0.22985 0.51925 0.26839 0.51766 0.25264 0.51743 0.25751 0.51586 0.26486 0.51210 0.25422 0.51464 0.27245 0.51112 0.26480 0.51299 0.26264 0.49585 0.18740 0.51752 0.32114 0.51444 0.27974 0.52050 0.26027 0.51631 0.22039 0.51036 0.26506 0.51456 0.29212 0.52076 0.23464 0.51924 0.29089 0.51594 0.26774 0.49724 0.17078 0.51754 0.26236 0.51743 0.26146 0.51474 0.24369 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 60 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457396 -0.262545 -0.427046 0.398796 -0.174384 0.257916 -0.090982 -0.591620 -0.553503 -0.181764 -0.518766 -0.508292 -0.837358 -0.536957 -0.535441 0.257976 -0.586035 0.305346 -0.363624 -0.355561 -0.556932 -0.402523 -0.448664 0.327719 -0.348639 -0.538781 0.220818 0.255569 0.215027 0.231446 0.216998 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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 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 -18.78409 -18.75710 -18.74981 -9.95318 -9.95118 -9.94559 -9.94331 -9.90538 -9.90445 -9.90119 -9.90117 -9.89870 -9.89764 -9.89634 -9.89477 -9.89447 -9.89264 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 60 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|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|60 H 1S|2S 1.13235 0.85939 0.94330 0.93013 1.01481 1.32568 1.09643 0.23768 0.52377 0.40429 1.13233 0.85936 0.94513 0.90133 1.00093 1.21107 1.21676 0.21372 0.38778 0.40009 1.13238 0.85947 0.94898 0.90516 1.24955 1.09592 1.08483 0.49361 0.37120 0.29420 1.17438 0.81381 0.71734 0.55781 0.84111 0.86486 0.86124 -0.08239 -0.07239 -0.06763 1.17433 0.81390 0.71637 0.61803 0.87223 0.88162 0.86324 0.06643 0.10907 0.05236 1.17456 0.81369 0.73499 0.57711 0.86012 0.86558 0.74554 0.02946 -0.01787 -0.03861 1.17430 0.81396 0.71775 0.60122 0.87011 0.87838 0.87459 0.04326 0.09460 0.04300 1.17429 0.81417 0.71998 0.65323 0.85249 0.89591 0.90874 0.12837 0.18025 0.24211 1.17428 0.81408 0.71821 0.68440 0.86204 0.88129 0.91848 0.11534 0.15242 0.22719 1.17431 0.81394 0.71848 0.60476 0.86440 0.87875 0.87786 0.01554 0.10305 0.10756 1.17430 0.81410 0.71843 0.66231 0.87728 0.89021 0.88655 0.16252 0.16891 0.17313 1.17428 0.81413 0.71901 0.65694 0.86469 0.91965 0.87224 0.10848 0.22187 0.14355 1.17421 0.81421 0.72033 0.73297 0.92184 0.88579 0.90872 0.22171 0.19963 0.24223 1.17427 0.81414 0.71816 0.66973 0.86534 0.91966 0.87966 0.08189 0.25796 0.12938 1.17428 0.81410 0.72180 0.65488 0.85870 0.88503 0.92127 0.09869 0.13205 0.23187 1.17435 0.81377 0.74559 0.47680 0.89597 0.84310 0.85196 -0.07563 0.00142 0.02018 1.17425 0.81414 0.72087 0.66757 0.87645 0.89821 0.90297 0.13131 0.18818 0.20782 1.17440 0.81381 0.75180 0.43916 0.91614 0.82550 0.83610 -0.16387 0.06518 0.03896 1.17428 0.81419 0.71829 0.64035 0.87062 0.87899 0.90719 0.09956 0.14446 0.15257 1.17436 0.81395 0.74733 0.57855 0.91687 0.84173 0.86136 0.05174 0.19108 0.19726 1.17430 0.81398 0.74280 0.58497 0.92434 0.85180 0.86726 0.12720 0.22119 0.24034 1.17431 0.81420 0.72584 0.61507 0.86605 0.88422 0.90799 0.04995 0.16164 0.19653 1.17430 0.81407 0.74190 0.55074 0.91879 0.85970 0.86323 0.08237 0.22164 0.18929 1.17446 0.81397 0.77428 0.32773 0.75629 0.88285 0.89159 -0.03665 0.05877 0.03813 1.17443 0.81422 0.74200 0.61077 0.88267 0.76794 0.92367 0.11003 0.07868 0.22592 1.17435 0.81432 0.74810 0.68468 0.88770 0.86460 0.88263 0.18395 0.14176 0.15386 0.51760 0.26537 0.51662 0.23967 0.51703 0.26815 0.51552 0.25561 0.51712 0.27531 0.51375 0.26237 0.51211 0.28642 0.51189 0.25905 0.51737 0.27993 0.51466 0.25857 0.51749 0.29240 0.50856 0.23509 0.51531 0.27183 0.51456 0.26078 0.51651 0.26231 0.51403 0.27296 0.51379 0.25254 0.51395 0.28610 0.51151 0.26608 0.51367 0.26058 0.49057 0.18304 0.51379 0.30296 0.51468 0.28359 0.51876 0.26147 0.51283 0.23337 0.51149 0.26701 0.51278 0.30041 0.51616 0.24626 0.51511 0.30283 0.51674 0.26629 0.49123 0.17901 0.51197 0.26970 0.51197 0.26909 0.51334 0.24443 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 60 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467824 -0.268515 -0.435304 0.391847 -0.167580 0.255436 -0.111180 -0.569534 -0.547736 -0.158659 -0.527745 -0.494832 -0.821653 -0.510186 -0.492653 0.252492 -0.581771 0.302827 -0.400503 -0.374217 -0.548173 -0.395792 -0.416026 0.318568 -0.330328 -0.535946 0.217036 0.243712 0.214819 0.228871 0.207577 0.223880 0.201475 0.229054 0.202701 0.226768 0.190115 0.256345 0.212860 0.224659 0.221179 0.213011 0.233670 0.199957 0.222409 0.225754 0.326391 0.183249 0.201734 0.219766 0.253801 0.221505 0.186811 0.237587 0.182065 0.216969 0.329761 0.218330 0.218937 0.242227 0.00000 -2.52805297e-01 3.07683287e-02 5.03645350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6426 0.0782 1.2801 1.4345 -168.0028 -160.1235 -156.7039 21.8455 15.0377 4.9985 -6.3928 1.4866 4.9062 21.8455 15.0377 4.9985 -365.8563 16.2278 30.0210 -90.4156 65.2917 -47.5248 -0.4238 -21.1971 4.0107 -29.7845 -18469.9322 -2044.8157 -1429.4023 1976.2535 290.2816 205.7771 -18.4930 70.2221 -27.5213 -3516.6522 -2906.7137 -536.6977 113.1848 37.3358 -120.0414 0 -1121.0070882 4.538E-9 1.447E-5 -4.7528699,1.1052163,3.6476536,16.2415972,11.1801614,3.7162491 C01 [X(C23H34O3)] -0.2528053 0.0307683 0.5036454 @ 0.000032345 0.000015503 -0.000019672 0.000017976 -0.000015134 -0.000014350 -0.000000485 -0.000013838 0.000022485 0.000030030 0.000028492 -0.000021610 -0.000014231 -0.000009536 0.000029895 -0.000035417 -0.000017012 0.000077347 0.000009087 0.000020260 -0.000021246 0.000001391 0.000016953 -0.000012581 -0.000021505 -0.000005409 0.000007963 0.000009743 -0.000021891 -0.000014669 -0.000006409 -0.000020046 -0.000033030 0.000010396 0.000000641 0.000009379 -0.000033032 0.000009353 0.000024012 -0.000015397 -0.000007023 0.000020083 0.000048260 0.000025499 -0.000013330 -0.000006268 0.000003461 -0.000014211 0.000002583 -0.000035139 -0.000010249 -0.000000676 -0.000002325 0.000008133 -0.000013971 -0.000009799 -0.000001671 0.000015507 0.000003058 -0.000002914 -0.000003114 0.000020624 0.000033265 0.000037877 0.000003626 -0.000001061 -0.000022348 -0.000002932 0.000002346 -0.000001857 -0.000011287 -0.000023556 -0.000024480 0.000018652 -0.000021858 -0.000000908 0.000001117 -0.000009267 -0.000001286 -0.000003700 -0.000000193 -0.000007741 -0.000009003 0.000014520 -0.000000842 -0.000008585 0.000011004 -0.000000922 -0.000003692 0.000012358 -0.000000654 0.000003091 -0.000011051 0.000008304 0.000001371 -0.000005787 -0.000006740 -0.000001292 -0.000003498 0.000008188 0.000002816 0.000012779 -0.000008078 0.000005995 0.000015482 0.000005934 0.000000761 -0.000003098 -0.000002122 0.000010765 -0.000008114 0.000006672 0.000012511 0.000001051 0.000015885 0.000005295 0.000005840 0.000018455 -0.000000295 0.000011159 0.000006527 -0.000004891 0.000003542 0.000001820 -0.000003274 0.000002102 -0.000008348 0.000007579 -0.000003509 -0.000011134 -0.000012471 0.000002709 0.000002554 0.000004536 0.000001161 -0.000006173 0.000005409 -0.000000439 -0.000013402 0.000007760 0.000005290 -0.000005299 0.000009002 0.000005729 0.000001101 -0.000009374 -0.000004319 0.000000919 0.000007022 -0.000006219 -0.000000205 -0.000012855 -0.000007440 -0.000003370 -0.000001103 -0.000001015 -0.000006175 -0.000002897 -0.000002329 0.000000822 0.000011416 -0.000009098 -0.000006008 -0.000010198 0.000002787 0.000000679 -0.000002058 0.000001058 0.000009725 -0.000011471 -0.000019915 -0.000005413 0.000003482 -0.000007569 -0.000003981 0.000007019 -0.000003915 -0.000004786 -0.000004538 -0.000010696 324.2442999999998 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259885 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30745.inp" -scrdir="/scratch/" chk=000259885-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259885 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000212 0.000045 0.028842 0.008314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.086042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2385.8157408753 328 760 328 98 98 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 60 60 60 1.00e+00 60 T C23H34O3 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 0 324.2442999999998 AuxInfo=1/0/N:13,26,19,22,17,23,14,20,12,8,15,9,11,25,21,18,24,16,10,7,5,4,6,3,1,2/CRV:6.3,8.3,15.3,16.3,17.3,18.3/rA:60OOOCCCCCCCCCCCCC3CC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s4;s7;s6s8;s9s10;s4;s7;s6;s10;s14;s16s17;s15;s16;s18;s19;s20;s2s21s23;s3s22;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s21;s22;s22;s23;s25;s25;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436229 0.0713492 0.0692115 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= 25200 NPrTT= 125898 LenC2= 20260 LenP2D= 61819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 300 300 300 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1120.47564083194 -1120.62162261407 -0.145981782129 -1120.97821697540 -0.356594361322 -1120.99201532533 -0.013798349938 -1121.00509628996 -0.013080964623 -1121.00681251805 -0.001716228096 -1121.00690299166 -0.000090473610 -1121.00691664762 -0.000013655956 -1121.00708733908 -0.000170691463 -1121.00712356865 -0.000036229568 -1121.00712072569 0.000002842957 -1121.00712408624 -0.000003360549 -1121.00712416060 -0.000000074358 -1121.00712416149 -0.000000000892 -1121.00712416165 -0.000000000156 -1121.00712416168 -0.000000000033 -1121.00712416 16 1.115185149178e+03 -7.381548653364e+03 2.759540639149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 950000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 3.83D+02 1.10D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.25D+02 3.57D+00. 180 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.13D-01 4.98D-02. 180 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.84D-04 1.81D-03. 95 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.68D-08 1.26D-05. 18 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.82D-12 1.87D-07. 1 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.27D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 837 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.250 -15.753 210.301 0.152 20.442 211.754 484.948 -15.966 373.801 9.604 51.320 391.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10553S 2018-02-20T16:10:01.000+01:00 -18.78409 -18.75710 -18.74980 -9.95318 -9.95118 -9.94559 -9.94331 -9.90538 -9.90445 -9.90119 -9.90117 -9.89871 -9.89764 -9.89634 -9.89477 -9.89447 -9.89263 -9.89222 -9.89078 -9.88943 -9.88870 -9.88851 -9.88730 -9.88603 -9.88314 -9.86522 -0.95897 -0.92252 -0.91929 -0.78443 -0.76854 -0.73486 -0.72401 -0.70925 -0.68353 -0.67764 -0.66137 -0.65595 -0.63159 -0.62743 -0.60386 -0.59928 -0.56268 -0.56035 -0.54552 -0.53956 -0.52867 -0.51153 -0.50186 -0.48920 -0.46508 -0.46030 -0.45177 -0.43359 -0.42734 -0.42690 -0.42554 -0.41434 -0.40630 -0.40518 -0.39717 -0.38916 -0.38214 -0.37885 -0.37512 -0.37006 -0.36615 -0.36355 -0.35642 -0.34781 -0.34410 -0.33965 -0.33362 -0.32808 -0.32581 -0.32345 -0.31829 -0.31496 -0.30743 -0.30494 -0.30009 -0.29779 -0.29372 -0.28718 -0.28390 -0.27742 -0.27215 -0.27017 -0.26830 -0.26399 -0.25837 -0.25287 -0.24452 -0.23530 -0.21677 -0.20966 -0.20871 -0.17983 -0.02988 -0.01433 0.03045 0.04766 0.05003 0.07074 0.07400 0.08201 0.08530 0.08909 0.09343 0.09726 0.09928 0.10138 0.10623 0.11110 0.11316 0.11757 0.12108 0.13020 0.13337 0.13730 0.13809 0.14037 0.14478 0.14911 0.15139 0.15590 0.15708 0.16155 0.16589 0.16884 0.17249 0.17488 0.17699 0.17762 0.18287 0.18524 0.19176 0.19642 0.19985 0.20186 0.20371 0.20892 0.21232 0.21468 0.21715 0.21782 0.22693 0.23044 0.23285 0.23600 0.23929 0.24427 0.24637 0.24756 0.25232 0.25384 0.26674 0.27327 0.27868 0.28470 0.28587 0.29002 0.29509 0.30120 0.30400 0.30824 0.30985 0.31908 0.32320 0.32817 0.32984 0.33353 0.33939 0.34650 0.35159 0.35631 0.36384 0.36475 0.36839 0.37613 0.38780 0.39144 0.39412 0.39922 0.40108 0.40587 0.41322 0.41731 0.41846 0.41950 0.42672 0.43052 0.43422 0.44091 0.44248 0.44800 0.45505 0.46384 0.46598 0.47339 0.48381 0.48589 0.48984 0.50306 0.51409 0.51750 0.52341 0.53008 0.53789 0.54585 0.55164 0.55751 0.56788 0.57976 0.58769 0.59695 0.60974 0.61760 0.62281 0.64106 0.64504 0.65477 0.66208 0.67104 0.69274 0.71631 0.73301 0.73504 0.74079 0.74877 0.77204 0.78866 0.80064 0.81646 0.82794 0.82925 0.84529 0.85395 0.86202 0.87431 0.87791 0.88242 0.89668 0.91494 0.93357 0.94056 0.95370 0.95745 0.95765 0.97259 0.98245 0.98826 0.99507 0.99835 1.00374 1.01198 1.02398 1.03359 1.04072 1.04939 1.05169 1.06122 1.06908 1.07641 1.09306 1.09914 1.10456 1.11068 1.11596 1.12415 1.13647 1.14853 1.15855 1.16462 1.17721 1.18937 1.20394 1.20977 1.21687 1.23359 1.24448 1.25383 1.26399 1.27502 1.28061 1.29407 1.30223 1.32078 1.36429 1.36924 1.39615 1.42981 1.46169 1.47642 1.49629 1.51904 1.56605 1.64158 1.64204 1.66923 1.80042 1.83561 22.34197 22.46952 22.51792 22.52209 22.55938 22.58290 22.59249 22.61666 22.62066 22.63266 22.65365 22.65886 22.66942 22.69341 22.70058 22.71793 22.72068 22.72316 22.74848 22.76825 22.77392 22.77709 22.81946 41.48592 41.56716 41.60132 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 60 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467808 -0.268509 -0.435304 0.392167 -0.167685 0.255165 -0.111472 -0.569501 -0.547812 -0.158647 -0.527692 -0.494748 -0.821675 -0.510203 -0.492690 0.252532 -0.581678 0.302757 -0.400434 -0.374194 -0.548129 -0.395772 -0.416035 0.318562 -0.330326 -0.535971 0.217075 0.243777 0.214821 0.228871 0.207573 0.223872 0.201487 0.229059 0.202715 0.226755 0.190099 0.256337 0.212867 0.224645 0.221185 0.213032 0.233703 0.199975 0.222392 0.225734 0.326398 0.183239 0.201736 0.219768 0.253791 0.221498 0.186800 0.237593 0.182064 0.216966 0.329759 0.218341 0.218946 0.242231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.141411 -0.268509 -0.105544 0.392167 0.049390 0.255165 0.132305 -0.125810 -0.116367 0.042840 -0.095918 -0.077894 -0.127825 -0.075986 -0.059011 0.252532 -0.133553 0.302757 -0.015459 -0.154426 -0.294338 0.012525 -0.178442 0.318562 0.068704 0.143546 0.00000 -2.48688491e-01 -1.36139859e-02 -5.06556668e-01 3.45249599e+02 -1.57529927e+01 2.10301017e+02 1.51970995e-01 2.04417183e+01 2.11754461e+02 -5.3938 -0.0007 -0.0005 0.0007 6.2215 7.0101 19.7714 31.8556 46.5937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6628 31.7676 46.5754 57.2361 59.2464 75.6440 82.7552 101.8885 106.1892 132.1717 140.7474 153.7394 164.6905 189.6966 200.4971 209.5334 217.0045 221.9106 232.2880 248.5416 258.1630 271.0122 295.6437 312.4232 318.9965 323.7107 338.0307 357.0816 373.3495 379.5908 386.9948 408.4037 438.2212 443.9484 455.6500 472.6869 487.9639 501.9820 519.7705 544.1601 557.2574 570.7163 612.2157 623.4113 637.6696 702.4839 710.3423 719.3147 744.0895 776.9973 791.5817 795.6194 810.0925 830.3970 836.8837 851.2605 861.0052 875.8125 891.6985 896.4431 921.6768 932.0772 936.7150 953.4674 958.8293 971.9648 979.4647 987.6799 1000.5557 1005.7851 1018.0954 1033.5550 1037.5123 1044.4463 1052.3210 1065.3015 1072.5213 1087.6997 1102.1558 1107.0184 1112.4184 1117.6294 1127.0126 1131.5614 1145.2054 1146.7633 1158.1634 1173.7240 1180.0235 1183.5060 1189.1466 1205.4182 1214.5289 1221.7339 1229.9413 1234.6847 1245.6773 1247.8645 1250.8013 1256.9794 1259.8379 1276.6068 1287.9304 1289.7641 1294.2944 1297.1907 1303.6916 1307.1606 1316.7625 1319.3382 1326.6642 1333.1597 1335.5123 1346.5817 1348.4169 1354.8212 1364.2350 1374.1880 1380.7181 1381.7687 1394.3964 1423.4421 1436.7535 1448.5323 1457.0147 1457.3722 1463.8510 1464.3793 1467.2951 1470.7160 1471.9167 1473.5068 1474.8327 1476.6495 1485.6741 1488.1569 1491.8097 1494.7238 1576.7772 1625.1156 2891.1532 2917.6510 2942.8922 2951.7376 2954.7909 2958.2743 2959.6735 2962.0613 2971.3730 2972.4615 2980.3517 2989.2439 2991.2531 3000.6109 3003.9927 3007.7796 3019.2512 3030.0338 3032.6598 3034.7165 3040.3115 3043.2473 3045.8030 3050.5683 3068.6224 3071.9610 3091.1259 3105.0283 3120.5116 3134.9583 3136.8946 3160.6188 3558.6804 3561.6215 4.7308 4.5315 2.7234 2.1430 3.7734 2.5502 3.5123 3.8201 3.1857 2.5328 2.4187 1.8491 3.4663 3.1421 2.2425 1.7318 2.2305 1.8126 3.2802 1.8300 1.5464 2.3651 2.2949 2.3419 2.1049 1.4012 2.9350 3.6277 2.8006 3.1325 3.4899 3.5875 3.8465 2.8558 3.8869 3.4278 2.8326 4.0613 3.1331 4.0013 3.3884 3.1113 3.8721 2.7107 3.0914 2.6278 4.9724 3.1319 1.1240 2.3505 1.9615 1.2516 1.6855 1.8087 2.1094 1.9043 2.4918 3.2785 1.6541 1.5798 2.0826 1.5796 1.4975 4.0323 2.1689 2.1246 2.4604 2.0943 2.1509 3.8526 2.3127 2.1490 2.4282 2.8495 2.6615 2.4799 2.1817 2.2491 1.4767 2.2078 1.2644 2.3341 2.0531 1.8323 1.4986 1.5971 1.8277 1.7765 1.6325 1.5010 1.6531 1.5890 1.5218 1.7603 1.3218 1.4402 1.5028 2.6325 1.3540 1.6414 1.5346 1.3771 1.1349 1.3067 1.3795 1.3035 1.3616 1.2823 1.4831 1.3267 1.5192 1.3564 1.4067 1.4386 1.3707 1.4625 1.5074 3.8620 1.6303 1.3142 1.1969 3.0300 1.2694 1.0782 1.1258 1.0728 1.0723 1.0504 1.0780 1.0910 1.0729 1.0853 1.0784 1.0893 1.0852 1.0863 1.0685 2.4654 7.1121 6.8122 1.0799 1.0799 1.0687 1.0610 1.0331 1.0655 1.0727 1.0629 1.0696 1.0612 1.0600 1.0603 1.0594 1.0944 1.0398 1.0604 1.0939 1.0996 1.0966 1.1011 1.1036 1.1023 1.1024 1.1006 1.1034 1.0982 1.0979 1.0988 1.0990 1.0877 1.0900 1.0949 1.0662 1.0656 0.0011 0.0027 0.0035 0.0041 0.0078 0.0086 0.0142 0.0234 0.0212 0.0261 0.0282 0.0258 0.0554 0.0666 0.0531 0.0448 0.0619 0.0526 0.1043 0.0666 0.0607 0.1023 0.1182 0.1347 0.1262 0.0865 0.1976 0.2725 0.2300 0.2659 0.3079 0.3526 0.4352 0.3316 0.4755 0.4512 0.3974 0.6030 0.4987 0.6981 0.6199 0.5971 0.8551 0.6207 0.7406 0.7640 1.4783 0.9548 0.3667 0.8361 0.7242 0.4668 0.6517 0.7348 0.8704 0.8130 1.0883 1.4817 0.7749 0.7480 1.0424 0.8085 0.7742 2.1598 1.1748 1.1826 1.3907 1.2037 1.2687 2.2962 1.4124 1.3526 1.5400 1.8314 1.7365 1.6582 1.4786 1.5678 1.0569 1.5941 0.9219 1.7178 1.5365 1.3823 1.1579 1.2375 1.4444 1.4419 1.3393 1.2387 1.3772 1.3604 1.3226 1.5481 1.1781 1.2936 1.3739 2.4152 1.2481 1.5280 1.4351 1.3223 1.1092 1.2807 1.3616 1.2923 1.3635 1.2909 1.5151 1.3607 1.5753 1.4203 1.4783 1.5369 1.4684 1.5816 1.6529 4.2970 1.8312 1.4783 1.3711 3.6172 1.5438 1.3330 1.4081 1.3425 1.3539 1.3272 1.3674 1.3904 1.3695 1.3883 1.3820 1.3994 1.4113 1.4174 1.4011 3.2453 10.4182 10.6001 5.3185 5.4164 5.4532 5.4464 5.3144 5.4938 5.5363 5.4947 5.5641 5.5246 5.5475 5.5823 5.5847 5.8058 5.5282 5.6520 5.8754 5.9480 5.9421 5.9749 6.0106 6.0147 6.0254 6.0347 6.1217 6.1060 6.1806 6.2414 6.3053 6.2982 6.3196 6.4440 7.9552 7.9642 0.1877 0.8912 0.3442 6.1247 0.6035 2.5034 1.3090 0.6732 4.7019 2.3728 2.2778 1.3340 2.9103 1.4122 3.9516 0.8165 2.1736 2.9230 4.2824 21.1223 80.3642 15.8552 1.0491 8.6660 60.3954 108.3564 8.0041 4.0183 7.0947 2.0168 5.4773 0.9292 0.6189 4.2195 10.5703 5.2000 2.2576 2.1340 5.5904 10.2088 0.9994 7.3059 1.3395 0.7470 2.3472 2.6870 3.6691 1.9789 8.2479 11.8735 4.5507 0.9162 26.5146 0.4564 3.8198 9.8801 6.5295 4.9940 35.0965 9.6072 1.9478 3.6003 4.8832 61.6148 51.9371 21.5478 15.8979 5.0590 8.1239 60.0740 11.1741 15.4194 20.4583 7.6966 16.1293 0.6497 6.9781 8.2647 21.3982 11.1724 0.1794 9.0033 13.0003 10.0086 16.0071 5.6863 20.7569 23.3110 16.8822 4.6447 9.3659 18.4087 18.2762 12.0947 31.2285 6.3276 5.6513 101.1133 5.6637 17.2143 10.3631 16.8727 1.8443 9.8018 1.4158 3.9625 3.5216 3.0819 0.9111 3.2681 0.5115 7.7523 0.6734 7.9229 11.1506 2.2315 3.4080 11.4869 2.0862 23.0924 28.8930 25.8332 1.6415 4.1307 10.8678 2.4264 3.0450 12.6000 4.4501 3.2971 10.4198 2.9093 53.6536 5.6781 5.5140 12.0412 11.1656 109.7794 25.3013 71.0409 16.0851 19.5399 48.5599 19.4020 79.4622 29.0563 4.3877 42.4839 27.1080 55.4454 43.8845 32.6575 38.0561 3.7032 31.4323 36.7326 38.4662 23.6474 17.0825 50.4831 51.5115 13.0408 57.8222 38.8761 53.1354 73.7810 35.7405 20.1952 31.8179 19.4449 1.0340 19.1750 8.0094 1.4409 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 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