Gaussian 09 GINC-KIMIK2072 CBGUSER 000259694 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 288.2121999999998 0 1 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19289.inp" -scrdir="/scratch/" chk=000259694.chk nprocshared=4 mem=3GB #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 000259694 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 23 11 51 13 52 22 23 5 6 12 24 9 11 17 7 14 25 8 10 26 15 16 19 10 27 28 29 30 13 31 13 32 33 34 18 35 36 18 20 21 37 38 39 40 41 42 43 44 45 22 46 47 22 48 49 50 53 54 55 1.4221 0.9889 1.4374 0.9842 1.4527 1.4364 1.5632 1.5337 1.5378 1.1217 1.5356 1.562 1.5337 1.5544 1.5405 1.1156 1.5679 1.5452 1.1188 1.5271 1.5541 1.5402 1.5381 1.1055 1.1063 1.1099 1.107 1.5693 1.1079 1.5404 1.1077 1.0994 1.1052 1.4955 1.109 1.1107 1.3401 1.5043 1.529 1.1077 1.1066 1.0956 1.0966 1.099 1.0898 1.0956 1.0959 1.0959 1.5343 1.1083 1.1131 1.5335 1.1082 1.1046 1.1094 1.0973 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 16 5 5 5 10 10 27 7 7 7 9 9 29 1 1 1 5 5 13 4 4 4 13 13 32 2 2 2 11 11 12 6 6 6 18 18 35 8 8 18 8 8 8 21 21 37 5 5 5 39 39 40 14 14 15 8 8 8 43 43 44 15 15 15 22 22 46 16 16 16 22 22 48 3 3 3 20 20 21 3 3 3 53 53 54 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 51 52 23 6 12 24 12 24 24 9 11 17 11 17 17 7 14 25 14 25 25 8 10 26 10 26 26 15 16 19 16 19 19 10 27 28 27 28 28 9 29 30 29 30 30 5 13 31 13 31 31 13 32 33 32 33 33 11 12 34 12 34 34 18 35 36 35 36 36 18 20 20 21 37 38 37 38 38 39 40 41 40 41 41 15 42 42 43 44 45 44 45 45 22 46 47 46 47 47 22 48 49 48 49 49 20 21 50 21 50 50 53 54 55 54 55 55 110.2497 109.4443 114.7839 111.1269 104.2353 107.9653 118.8163 107.0778 107.161 107.2115 100.6441 113.3225 115.1457 110.7674 109.4535 108.5065 110.7208 109.9635 109.6437 109.2594 108.7296 110.205 112.8691 107.0868 111.6272 107.2515 107.4997 110.0366 107.6212 111.3372 109.9275 107.4599 110.4692 110.1619 110.5625 110.3569 110.1299 109.863 105.6793 114.4194 109.5423 109.1388 108.8956 108.8303 105.6464 115.2935 109.1758 102.6843 104.6554 112.7057 112.5381 103.9275 112.0489 112.6293 109.8451 112.2563 106.236 108.5657 106.3392 108.6444 107.3019 112.3209 113.4086 112.6486 109.3724 110.4303 109.8456 108.7027 105.5994 123.2477 116.7355 119.9191 113.5056 109.1111 109.4041 109.2697 109.2605 106.0179 111.0917 111.5364 111.3968 107.2828 108.3357 106.9946 124.4599 114.1933 121.3454 111.6841 111.2754 111.0827 107.4875 107.7116 107.3942 112.2682 111.9032 109.4924 109.1725 109.0428 104.6553 110.1074 110.864 110.3283 109.3204 110.5478 105.5863 102.4765 109.4777 109.4784 111.7205 111.5976 111.6788 102.6819 110.7296 110.6982 110.6192 110.5705 111.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 52 52 52 23 23 23 22 22 22 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 16 16 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 16 16 16 5 5 5 27 27 27 28 28 28 1 1 1 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 35 35 36 36 8 8 20 20 8 8 8 18 18 18 8 8 8 37 37 37 38 38 38 15 15 15 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 13 13 13 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 31 11 12 34 20 21 50 53 54 55 9 11 17 9 11 17 9 11 17 7 14 25 7 14 25 7 14 25 13 32 33 13 32 33 13 32 33 10 27 28 10 27 28 10 27 28 1 13 31 1 13 31 1 13 31 39 40 41 39 40 41 39 40 41 8 10 26 8 10 26 8 10 26 18 35 36 18 35 36 18 35 36 15 16 19 15 16 19 15 16 19 9 29 30 9 29 30 9 29 30 18 20 18 20 18 20 21 37 38 21 37 38 21 37 38 43 44 45 43 44 45 43 44 45 7 29 30 7 29 30 7 29 30 2 12 34 2 12 34 2 12 34 2 11 34 2 11 34 2 11 34 15 42 15 42 15 42 14 42 14 42 22 46 47 22 46 47 22 48 49 22 48 49 22 48 49 3 21 50 3 21 50 3 21 50 3 20 50 3 20 50 3 20 50 54.2614 -63.165 177.2155 -66.5648 178.259 55.8575 -160.2792 81.0162 -41.7157 177.8052 59.6987 -64.1594 -65.8767 173.4029 56.6558 164.9894 44.269 -72.4781 51.2694 -69.451 173.8019 60.7373 -178.8891 -58.7123 -178.3684 -57.9948 62.182 -56.9491 63.4246 -176.3986 -36.4212 82.1206 -158.1665 -160.7521 -42.2103 77.5026 77.8705 -163.5877 -43.8748 59.1722 -62.786 -179.3411 170.2122 48.254 -68.3011 -64.9344 173.1074 56.5522 -154.5425 -34.6024 88.0061 90.5711 -149.4888 -26.8804 -34.9645 84.9756 -152.4159 -177.7949 -58.1558 61.3237 -57.2569 62.3822 -178.1382 70.7607 -169.6003 -50.1207 -176.2393 -50.6856 67.4184 62.7203 -171.726 -53.622 -56.3493 69.2044 -172.6916 -164.1737 73.3708 -42.4245 -44.4802 -166.9357 77.269 74.9154 -47.5401 -163.3355 -48.296 -168.0638 70.7381 -174.5515 65.6807 -55.5173 67.9432 -51.8246 -173.0226 48.0812 -74.5043 170.2747 172.8634 50.2779 -64.9431 -69.7809 167.6336 52.4127 18.4475 -165.1578 136.8045 -46.8008 -102.9324 73.4623 170.373 48.2614 -67.3121 50.536 -71.5756 172.8508 -67.8873 170.0011 54.4275 56.0007 176.1242 -64.2758 176.5623 -63.3142 56.2858 -63.5185 56.6049 176.2049 -52.4352 70.5006 -174.7968 69.7789 -167.2853 -52.5827 -174.2155 -51.2796 63.4229 22.7315 137.2796 -97.4309 -101.2214 13.3267 138.6162 136.0613 -109.3907 15.8988 130.0839 14.0541 -110.5793 10.0383 -105.9914 129.3751 -107.923 136.0473 11.4138 14.6614 -165.7638 136.8505 -43.5748 -108.0615 71.5132 -1.3188 179.1353 -177.6037 2.8505 48.6066 171.7768 -72.6552 -134.872 -11.7018 103.8662 -56.5398 64.5634 -178.8311 65.4837 -173.413 -56.8076 -178.9342 -57.831 58.7745 -169.2915 -52.1784 73.6502 66.0176 -176.8694 -51.0408 -47.7721 69.3409 -164.8305 169.1164 56.3137 -69.4703 47.094 -65.7087 168.5073 -68.7221 178.4753 52.6912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 17844 LenP2D= 56124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.82D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00185 0.00257 0.00324 0.00381 0.00470 0.00546 0.00574 0.00599 0.00680 0.00789 0.00979 0.01053 0.01238 0.01403 0.01521 0.01656 0.01740 0.02292 0.02453 0.02551 0.02804 0.03149 0.03496 0.03743 0.03851 0.03883 0.04094 0.04333 0.04372 0.04479 0.04527 0.04624 0.04710 0.04794 0.04827 0.04877 0.04948 0.05018 0.05130 0.05285 0.05337 0.05346 0.05406 0.05426 0.05535 0.05600 0.05619 0.05653 0.05777 0.05916 0.05990 0.06123 0.06248 0.06480 0.06747 0.06929 0.07391 0.07680 0.07789 0.07937 0.07989 0.08143 0.08569 0.08646 0.08819 0.09192 0.09364 0.09536 0.09915 0.10326 0.10525 0.10694 0.11172 0.11450 0.12841 0.13403 0.13565 0.14111 0.14888 0.15141 0.15553 0.15847 0.15906 0.15970 0.15982 0.16004 0.16008 0.16036 0.16044 0.16089 0.16223 0.16336 0.16651 0.17374 0.17603 0.18464 0.19312 0.19894 0.21001 0.22026 0.22526 0.25071 0.25369 0.25631 0.26356 0.26620 0.27206 0.27246 0.27912 0.28083 0.28101 0.28274 0.28499 0.28658 0.28795 0.28946 0.29148 0.29641 0.29860 0.31430 0.31738 0.31792 0.31881 0.32110 0.32326 0.32537 0.32618 0.32721 0.32775 0.32795 0.32824 0.32840 0.32855 0.32898 0.32964 0.33039 0.33045 0.33100 0.33153 0.33192 0.33805 0.33822 0.33902 0.34004 0.34126 0.34149 0.34192 0.34289 0.34388 0.34406 0.34825 0.38317 0.39436 0.41168 0.41615 0.49898 0.50624 0.54457 RFO step: Lambda=-3.16248570D-07. 1 2 3 0.00156915 0.00000222 0.00000000 0.00000181 0.00000090 0.00000090 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 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 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 2.75724 1.88240 2.80589 1.87086 2.78681 2.76120 2.94596 2.91162 2.92735 2.11072 2.91960 2.94837 2.93164 2.95486 2.92359 2.09679 2.98028 2.94408 2.10807 2.91423 2.96406 2.95077 2.93376 2.09960 2.09275 2.08951 2.09138 2.99450 2.09025 2.92914 2.08916 2.08516 2.09252 2.85850 2.09561 2.10471 2.57131 2.88140 2.92215 2.09832 2.09101 2.08853 2.08362 2.08720 2.07977 2.08854 2.08536 2.08796 2.90996 2.08746 2.09654 2.91325 2.09233 2.09234 2.10991 2.08241 2.10097 2.09694 1.84506 1.90266 1.98588 1.99112 1.81796 1.84415 2.08303 1.84648 1.86510 1.87804 1.74133 1.98494 2.01206 1.93518 1.90655 1.90704 1.93654 1.90766 1.91811 1.90664 1.88755 1.95900 1.96645 1.84006 1.96878 1.85195 1.86626 1.92782 1.89274 1.94580 1.88423 1.89851 1.91376 1.93246 1.90339 1.93404 1.91004 1.91641 1.86618 1.98815 1.91702 1.90966 1.89392 1.89702 1.85311 2.02667 1.94791 1.82895 1.83137 1.91195 1.91705 1.81679 1.94038 1.97927 1.89047 1.95925 1.87670 1.92316 1.90459 1.90538 1.85008 1.92258 1.95752 1.97216 1.91894 1.90718 1.91067 1.90943 1.84083 2.14353 2.03819 2.10143 1.99454 1.89007 1.91056 1.89721 1.90303 1.86397 1.90896 1.95526 1.95994 1.87711 1.88102 1.87825 2.17897 2.03483 2.06937 1.94627 1.94603 1.93594 1.87219 1.89022 1.86993 1.96454 1.92695 1.93725 1.90961 1.86143 1.86007 1.92684 1.93515 1.90562 1.89414 1.93297 1.86844 1.84536 1.97245 1.90176 1.92685 1.91364 1.90269 1.85043 1.94363 1.96207 1.90694 1.90197 1.89754 1.37699 -0.72068 -2.79455 -1.63220 2.62639 0.48137 -2.92747 1.24614 -0.87182 3.00514 0.93277 -1.20155 -1.07363 3.10439 1.07699 2.90932 0.80415 -1.22324 0.94717 -1.15800 3.09779 0.99225 3.10984 -1.09329 -3.12726 -1.00966 1.07039 -1.02719 1.09041 -3.11273 -0.63745 1.39422 -2.77180 -2.88298 -0.85131 1.26585 1.30956 -2.94195 -0.82479 1.00266 -1.09995 3.13357 2.92758 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0.00002 0.00004 0.00003 0.00014 -0.00004 0.00004 -0.00004 -0.00006 -0.00010 0.00006 -0.00003 0.00004 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00006 0.00014 0.00004 0.00000 0.00009 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00001 0.00063 -0.00005 0.00017 0.00009 -0.00036 0.00010 0.00014 -0.00003 0.00008 0.00018 -0.00002 -0.00014 -0.00020 0.00024 -0.00010 -0.00003 -0.00016 0.00029 -0.00005 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 0.00016 0.00005 -0.00015 0.00021 -0.00005 -0.00002 -0.00052 0.00004 0.00033 0.00004 -0.00004 -0.00004 0.00000 0.00011 -0.00008 -0.00015 0.00008 -0.00005 0.00001 0.00017 -0.00006 -0.00008 -0.00016 -0.00013 0.00002 0.00010 0.00029 -0.00012 0.00049 -0.00037 0.00012 -0.00021 0.00011 0.00024 -0.00048 -0.00008 -0.00007 0.00008 0.00031 -0.00003 0.00009 -0.00014 0.00012 -0.00008 0.00004 0.00018 -0.00022 0.00004 -0.00007 -0.00033 0.00013 0.00007 0.00021 0.00000 0.00026 0.00014 -0.00019 -0.00025 0.00025 -0.00020 -0.00021 0.00009 0.00012 0.00011 0.00013 -0.00021 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0.00105 0.00094 0.00148 0.00112 0.00040 0.00043 0.00048 0.00048 0.00051 0.00056 0.00054 0.00057 0.00062 -0.00085 -0.00081 -0.00110 -0.00106 -0.00098 -0.00094 0.00174 0.00194 0.00206 0.00181 0.00201 0.00213 0.00188 0.00208 0.00220 -0.00041 -0.00027 -0.00029 -0.00014 0.00001 -0.00001 -0.00056 -0.00041 -0.00043 -0.00014 -0.00012 -0.00010 -0.00016 -0.00015 -0.00012 -0.00019 -0.00017 -0.00015 -0.00082 -0.00130 -0.00093 -0.00062 -0.00111 -0.00073 -0.00090 -0.00138 -0.00101 0.00147 0.00147 0.00124 0.00091 0.00092 0.00068 0.00083 0.00083 0.00060 0.00102 0.00088 0.00121 0.00106 0.00128 0.00113 -0.00010 0.00005 -0.00014 0.00001 -0.00025 -0.00032 -0.00036 -0.00021 -0.00029 -0.00033 -0.00082 -0.00067 -0.00060 -0.00124 -0.00110 -0.00103 -0.00110 -0.00095 -0.00088 0.00087 0.00122 0.00098 0.00081 0.00117 0.00093 0.00108 0.00144 0.00120 -0.00085 -0.00093 -0.00085 -0.00088 -0.00097 -0.00089 -0.00092 -0.00101 -0.00093 2.75715 1.88210 2.80567 1.87088 2.78666 2.76123 2.94577 2.91168 2.92721 2.11069 2.91970 2.94843 2.93164 2.95497 2.92355 2.09677 2.98054 2.94417 2.10805 2.91412 2.96407 2.95060 2.93364 2.09959 2.09279 2.08946 2.09140 2.99429 2.09019 2.92910 2.08918 2.08520 2.09256 2.85863 2.09557 2.10475 2.57127 2.88135 2.92204 2.09837 2.09098 2.08858 2.08366 2.08723 2.07975 2.08855 2.08536 2.08802 2.91010 2.08750 2.09654 2.91334 2.09233 2.09234 2.10994 2.08245 2.10099 2.09694 1.84568 1.90260 1.98605 1.99121 1.81759 1.84425 2.08317 1.84644 1.86518 1.87822 1.74131 1.98480 2.01186 1.93542 1.90645 1.90702 1.93638 1.90795 1.91806 1.90659 1.88755 1.95898 1.96641 1.84003 1.96895 1.85200 1.86611 1.92803 1.89269 1.94578 1.88371 1.89855 1.91409 1.93249 1.90335 1.93400 1.91004 1.91653 1.86610 1.98801 1.91711 1.90961 1.89393 1.89719 1.85305 2.02659 1.94775 1.82882 1.83139 1.91205 1.91734 1.81667 1.94087 1.97890 1.89059 1.95904 1.87681 1.92340 1.90410 1.90530 1.85001 1.92266 1.95783 1.97213 1.91903 1.90704 1.91079 1.90935 1.84088 2.14370 2.03797 2.10147 1.99447 1.88974 1.91069 1.89728 1.90324 1.86396 1.90922 1.95539 1.95974 1.87686 1.88127 1.87805 2.17876 2.03492 2.06949 1.94638 1.94616 1.93573 1.87218 1.89017 1.86996 1.96496 1.92692 1.93730 1.90933 1.86127 1.86002 1.92663 1.93518 1.90573 1.89435 1.93285 1.86842 1.84514 1.97273 1.90179 1.92711 1.91360 1.90238 1.85059 1.94368 1.96191 1.90687 1.90200 1.89752 1.37245 -0.72506 -2.79911 -1.62692 2.63191 0.48687 -2.92842 1.24485 -0.87292 3.00349 0.93107 -1.20315 -1.07322 3.10496 1.07775 2.90977 0.80477 -1.22244 0.94764 -1.15736 3.09861 0.99204 3.10945 -1.09360 -3.12778 -1.01037 1.06977 -1.02754 1.08987 -3.11318 -0.63877 1.39321 -2.77258 -2.88420 -0.85222 1.26518 1.30823 -2.94297 -0.82557 1.00250 -1.10011 3.13355 2.92740 0.82480 -1.22473 -1.17840 3.00218 0.95266 -2.81795 -0.65880 1.39872 1.46007 -2.66397 -0.60645 -0.73232 1.42683 -2.79884 -3.13698 -1.05747 1.05842 -1.01757 1.06194 -3.10536 1.21828 -2.98539 -0.86950 -3.10005 -0.85448 1.17462 1.05465 -2.98296 -0.95386 -1.01357 1.23200 -3.02208 -2.85923 1.28337 -0.72922 -0.74832 -2.88891 1.38169 1.33160 -0.80898 -2.82157 -0.78351 -2.84455 1.32966 -3.02776 1.19439 -0.91458 1.21770 -0.84333 -2.95231 0.86442 -1.26403 2.99151 3.10480 0.97635 -1.05129 -1.14905 3.00569 0.97805 0.24699 -2.90452 2.31352 -0.83799 -1.89403 1.23764 2.98202 0.86504 -1.16088 0.89302 -1.22397 3.03330 -1.17270 2.99351 0.96759 1.25243 -2.93829 -0.85580 -2.90047 -0.80800 1.27449 -0.84398 1.24849 -2.95221 -0.94401 1.19718 -3.07795 1.15461 -2.98739 -0.97934 -3.08526 -0.94406 1.06398 0.43712 2.49513 -1.66626 -1.77160 0.28641 2.40821 2.45766 -1.76751 0.35428 2.28245 0.21163 -1.88743 0.21564 -1.85518 2.32895 -1.85389 2.35848 0.25943 0.22911 -2.90641 2.37428 -0.76124 -1.89960 1.24807 0.03271 -3.11507 -3.09861 0.03679 0.89208 3.03152 -1.19301 -2.25918 -0.11974 1.93892 -1.00464 1.09528 -3.13339 1.10817 -3.07509 -1.02057 3.13421 -1.04905 1.00547 -3.06681 -0.92750 1.16881 1.06708 -3.07679 -0.98048 -0.93810 1.20122 -2.98566 3.04569 0.98297 -1.12006 0.92144 -1.14127 3.03887 -1.12482 3.09565 0.99261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000018 0.009935 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.351397e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 23 11 51 13 52 22 23 5 6 12 24 9 11 17 7 14 25 8 10 26 15 16 19 10 27 28 29 30 13 31 13 32 33 34 18 35 36 18 20 21 37 38 39 40 41 42 43 44 45 22 46 47 22 48 49 50 53 54 55 1.4591 0.9961 1.4848 0.99 1.4747 1.4612 1.5589 1.5408 1.5491 1.1169 1.545 1.5602 1.5514 1.5636 1.5471 1.1096 1.5771 1.5579 1.1155 1.5421 1.5685 1.5615 1.5525 1.1111 1.1074 1.1057 1.1067 1.5846 1.1061 1.55 1.1055 1.1034 1.1073 1.5127 1.1089 1.1138 1.3607 1.5248 1.5463 1.1104 1.1065 1.1052 1.1026 1.1045 1.1006 1.1052 1.1035 1.1049 1.5399 1.1046 1.1094 1.5416 1.1072 1.1072 1.1165 1.102 1.1118 1.1097 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 16 5 5 5 10 10 27 7 7 7 9 9 29 1 1 1 5 5 13 4 4 4 13 13 32 2 2 2 11 11 12 6 6 6 18 18 35 8 8 18 8 8 8 21 21 37 5 5 5 39 39 40 14 14 15 8 8 8 43 43 44 15 15 15 22 22 46 16 16 16 22 22 48 3 3 3 20 20 21 3 3 3 53 53 54 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 51 52 23 6 12 24 12 24 24 9 11 17 11 17 17 7 14 25 14 25 25 8 10 26 10 26 26 15 16 19 16 19 19 10 27 28 27 28 28 9 29 30 29 30 30 5 13 31 13 31 31 13 32 33 32 33 33 11 12 34 12 34 34 18 35 36 35 36 36 18 20 20 21 37 38 37 38 38 39 40 41 40 41 41 15 42 42 43 44 45 44 45 45 22 46 47 46 47 47 22 48 49 48 49 49 20 21 50 21 50 50 53 54 55 54 55 55 105.7141 109.0141 113.7826 114.0828 104.1612 105.6618 119.3486 105.7952 106.8624 107.6037 99.7709 113.7286 115.2826 110.8776 109.2372 109.2656 110.9553 109.3008 109.8996 109.2425 108.1485 112.2422 112.6695 105.4276 112.8029 106.1089 106.9288 110.4558 108.4459 111.4862 107.9583 108.7767 109.6502 110.7216 109.0562 110.8122 109.4372 109.8024 106.924 113.9128 109.8374 109.4155 108.5137 108.6912 106.1754 116.1198 111.6073 104.791 104.9299 109.5466 109.8389 104.0944 111.1757 113.4039 108.3157 112.2567 107.5271 110.1888 109.1247 109.1704 106.0017 110.1557 112.1578 112.9964 109.9471 109.2732 109.4732 109.4025 105.4719 122.815 116.7795 120.403 114.2787 108.2931 109.4669 108.7024 109.0355 106.7975 109.3754 112.028 112.2961 107.5506 107.7747 107.6159 124.8457 116.5871 118.5662 111.5128 111.4995 110.9211 107.2687 108.3014 107.1393 112.5597 110.406 110.9962 109.4126 106.6524 106.5741 110.3998 110.8761 109.184 108.5263 110.751 107.0535 105.7311 113.0131 108.9631 110.4004 109.6433 109.016 106.0221 111.3616 112.4186 109.2596 108.9746 108.7208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 52 52 52 23 23 23 22 22 22 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 16 16 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 16 16 16 5 5 5 27 27 27 28 28 28 1 1 1 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 35 35 36 36 8 8 20 20 8 8 8 18 18 18 8 8 8 37 37 37 38 38 38 15 15 15 46 46 46 47 47 47 16 16 16 48 48 48 49 49 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 13 13 13 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 31 11 12 34 20 21 50 53 54 55 9 11 17 9 11 17 9 11 17 7 14 25 7 14 25 7 14 25 13 32 33 13 32 33 13 32 33 10 27 28 10 27 28 10 27 28 1 13 31 1 13 31 1 13 31 39 40 41 39 40 41 39 40 41 8 10 26 8 10 26 8 10 26 18 35 36 18 35 36 18 35 36 15 16 19 15 16 19 15 16 19 9 29 30 9 29 30 9 29 30 18 20 18 20 18 20 21 37 38 21 37 38 21 37 38 43 44 45 43 44 45 43 44 45 7 29 30 7 29 30 7 29 30 2 12 34 2 12 34 2 12 34 2 11 34 2 11 34 2 11 34 15 42 15 42 15 42 14 42 14 42 22 46 47 22 46 47 22 48 49 22 48 49 22 48 49 3 21 50 3 21 50 3 21 50 3 20 50 3 20 50 3 20 78.8955 -41.2921 -160.116 -93.5184 150.4812 27.5806 -167.7314 71.3984 -49.9518 172.182 53.4436 -68.8438 -61.5142 177.8685 61.7072 166.6919 46.0746 -70.0867 54.2687 -66.3485 177.4901 56.8515 178.1809 -62.6412 -179.1786 -57.8493 61.3287 -58.8535 62.4759 -178.3462 -36.5234 79.8829 -158.8126 -165.1828 -48.7765 72.528 75.0324 -168.5613 -47.2568 57.4481 -63.0222 179.5405 167.7381 47.2678 -70.1694 -67.5018 172.0279 54.5906 -161.4847 -37.7606 80.1038 83.6346 -152.6413 -34.7769 -41.975 81.7492 -160.3865 -179.7897 -60.639 60.6095 -58.375 60.7757 -177.9758 69.739 -171.1103 -49.8618 -177.5976 -48.9457 67.3257 60.4351 -170.913 -54.6415 -58.0689 70.583 -173.1455 -163.7795 73.5856 -41.7262 -42.8234 -165.4583 79.2299 76.3528 -46.282 -161.5938 -44.9463 -163.0659 76.1198 -173.5282 68.3522 -52.4621 69.7153 -48.4043 -169.2186 49.5045 -72.4483 171.3735 177.8642 55.9113 -60.2668 -65.8668 172.1804 56.0022 14.2003 -166.37 132.6179 -47.9523 -108.4639 70.9659 170.7577 49.4521 -66.6313 51.0624 -70.2432 173.6734 -67.2983 171.396 55.3127 71.7826 -168.336 -49.017 -166.1767 -46.2953 73.0237 -48.3247 71.5567 -169.1243 -54.08 68.6006 -176.3482 66.1632 -171.1562 -56.1051 -176.7615 -54.0809 60.9702 25.0917 143.0347 -95.4168 -101.4692 16.4738 138.0223 140.8651 -101.1918 20.3566 130.6902 12.0411 -108.2127 12.3029 -106.3462 133.4 -106.2673 135.0836 14.8298 13.0681 -166.5753 135.9667 -43.6766 -108.9126 71.444 1.8802 -178.483 -177.5296 2.1073 51.1264 173.7116 -68.3336 -129.4293 -6.844 111.1107 -57.5147 62.7935 -179.4952 63.5648 -176.1269 -58.4157 179.6399 -60.0518 57.6594 -175.7654 -53.2117 66.9117 61.0924 -176.354 -56.2305 -53.8113 68.7423 -171.1342 174.5535 56.3735 -64.1263 52.8451 -65.3348 174.1654 -64.3946 177.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7798486 0.1181351 0.1096526 -9.93782 -9.92434 -9.90628 -9.90011 -9.89257 -9.89229 -9.89103 -9.88835 -9.88807 -9.88562 -9.88510 -9.88348 -9.88317 -9.88288 -9.88156 -9.87857 -9.87763 -9.87490 -0.95702 -0.93163 -0.92128 -0.78886 -0.76732 -0.72379 -0.71367 -0.69120 -0.67943 -0.65697 -0.64261 -0.62246 -0.61184 -0.60893 -0.58924 -0.56276 -0.54640 -0.53547 -0.51883 -0.50063 -0.49820 -0.48376 -0.46466 -0.45447 -0.44555 -0.43017 -0.42266 -0.41254 -0.41039 -0.40620 -0.40347 -0.39231 -0.38714 -0.37978 -0.37523 -0.36856 -0.36402 -0.35874 -0.35152 -0.34797 -0.34157 -0.33701 -0.33433 -0.32789 -0.32588 -0.31679 -0.31214 -0.30602 -0.30304 -0.29884 -0.29625 -0.28869 -0.28158 -0.27784 -0.27538 -0.27003 -0.26307 -0.25785 -0.24947 -0.23822 -0.23685 -0.22357 -0.20679 -0.19930 -0.18785 -0.00213 0.02822 0.06561 0.07054 0.08063 0.08465 0.08675 0.09091 0.09481 0.10255 0.10528 0.10998 0.11140 0.11496 0.11987 0.12592 0.12962 0.13006 0.13395 0.13812 0.14371 0.14650 0.14814 0.15238 0.15430 0.15896 0.16199 0.16577 0.17179 0.17296 0.17471 0.17824 0.18191 0.18375 0.18787 0.19160 0.19866 0.20205 0.20681 0.20852 0.21664 0.21724 0.22005 0.22521 0.23090 0.23592 0.23992 0.24173 0.25139 0.25256 0.25760 0.26631 0.26740 0.27416 0.27937 0.28252 0.28887 0.30420 0.30624 0.31344 0.32184 0.32252 0.33066 0.33345 0.34194 0.34444 0.35132 0.35777 0.35891 0.36564 0.37318 0.38155 0.38580 0.38669 0.39541 0.40139 0.40485 0.41460 0.41623 0.43010 0.43490 0.44097 0.44338 0.44742 0.45233 0.46305 0.46709 0.47396 0.48002 0.49234 0.49815 0.50634 0.51538 0.52757 0.53007 0.53755 0.54473 0.54601 0.55741 0.55863 0.57741 0.58043 0.58576 0.59638 0.61022 0.61323 0.62794 0.64386 0.64919 0.65513 0.66473 0.68751 0.69720 0.71600 0.72683 0.76069 0.76205 0.78438 0.79841 0.81688 0.83671 0.84820 0.87381 0.87710 0.88781 0.89155 0.90524 0.91531 0.92608 0.92968 0.94082 0.95713 0.96557 0.98443 0.99291 1.00315 1.01312 1.01855 1.02331 1.03353 1.03636 1.04395 1.05460 1.06270 1.06754 1.08457 1.09046 1.09352 1.10138 1.10918 1.11400 1.12551 1.13501 1.14525 1.14996 1.16488 1.17460 1.18300 1.19266 1.19529 1.22114 1.22682 1.24406 1.25684 1.26435 1.27859 1.29021 1.32050 1.32740 1.34489 1.36768 1.38679 1.43305 1.46431 1.46891 1.51085 1.53182 1.55007 1.63111 1.66619 1.69924 1.80389 1.85947 22.40929 22.50896 22.53581 22.56967 22.57380 22.60838 22.61927 22.63709 22.64478 22.66143 22.67263 22.68514 22.70419 22.71680 22.72408 22.73089 22.75104 22.76774 22.80530 22.81236 41.49656 41.56393 41.57574 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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.7923 0.6801 1.6353 1.9403 -145.4032 -143.8466 -138.2274 7.7176 6.7690 -3.7995 -2.9108 -1.3542 4.2650 7.7176 6.7690 -3.7995 28.5664 -11.2332 12.5864 24.7032 4.3412 45.8094 -15.2029 1.5829 6.1491 17.7969 -10067.1569 -1527.3148 -648.6172 209.8205 284.9652 -135.5630 4.8342 -60.4700 18.7330 -2171.2763 -1812.9008 -366.7152 -96.6297 -25.1887 -57.6373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7593305 0.1140993 0.1061641 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= 276 277 278 278 278 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 17715 LenP2D= 55633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 278 278 278 278 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.10988173519 -1005.24766851114 -0.137786775949 -1005.60101488861 -0.353346377468 -1005.60783544007 -0.006820551464 -1005.61479791402 -0.006962473946 -1005.61546042414 -0.000662510123 -1005.61552466633 -0.000064242189 -1005.61553184772 -0.000007181395 -1005.61604143848 -0.000509590760 -1005.61604888630 -0.000007447821 -1005.61604853680 0.000000349500 -1005.61604904415 -0.000000507344 -1005.61604905082 -0.000000006673 -1005.61604905148 -0.000000000660 -1005.61604905167 -0.000000000184 -1005.61604905165 0.000000000011 -1005.61604905 16 1.001327748146e+03 -6.638344400674e+03 2.483789356344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 402653184 MDV= 402475059 LenX= 402475059 LenY= 402388182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11707477e-01 2.67566304e-01 6.43393322e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022203913 0.023593054 -0.007584078 -0.011604920 -0.012753075 -0.021388176 0.004095977 -0.009945118 -0.008540645 0.000384145 0.003166046 -0.005820542 -0.001375352 -0.001938178 0.017797550 -0.001652766 -0.002702863 0.006913806 0.001651439 -0.001838720 -0.003603588 -0.004577900 0.000418731 0.008269290 -0.003521796 0.006046633 -0.001028586 0.002954993 0.007500876 -0.001003237 0.011502998 -0.003541970 0.007524845 0.003886454 -0.004830688 0.004099732 0.005208896 -0.006416529 0.004487303 -0.007506241 -0.001552950 -0.002741897 0.009460305 0.004556227 -0.000694342 -0.001386800 0.006870858 0.000909711 0.001274377 -0.005053685 -0.003603174 -0.011815999 -0.012532360 0.004759048 0.001421631 0.002093728 -0.004853306 0.000770413 -0.003441106 -0.000851870 -0.000036218 0.003005555 0.002290152 0.003345696 -0.000586885 -0.016609404 0.004352710 -0.002761635 -0.011198778 -0.000743287 0.002589158 -0.004423335 -0.000233672 -0.001864149 0.005990579 -0.000322803 -0.001175647 -0.003171235 -0.000114558 -0.002975327 0.002706144 0.000041610 0.001877347 -0.001095646 -0.001961101 0.000075672 0.003992800 -0.000639006 0.000183858 -0.000019135 0.005895645 -0.003902014 -0.000519276 -0.002089780 0.003067337 0.000728210 0.000286376 -0.002317093 0.002229197 0.002650744 0.001200334 0.005104569 -0.000042205 -0.000723406 0.000548440 -0.002541368 0.000575241 0.001535520 -0.000402702 -0.001573532 0.001309424 0.000179867 -0.000015711 -0.000465507 -0.002155422 0.006285846 -0.000925916 0.001683738 0.001111665 -0.002719493 -0.002211979 -0.003189611 -0.002842463 0.008000799 -0.003867738 -0.000032280 0.000417635 0.005435502 -0.002030394 0.003917926 -0.000229656 -0.002811056 -0.002152408 -0.003714439 -0.002999037 -0.002338681 0.001661658 0.001366230 0.003234400 0.004951105 0.003255686 0.000430004 -0.003567443 0.000629433 0.000324669 0.001241932 0.002489181 -0.003821625 0.000007909 0.003132574 0.001899341 -0.002139143 -0.000107633 -0.006306539 0.002308232 0.002144646 0.007588307 0.003001235 0.003849185 0.003080472 -0.001918004 0.010951817 0.003817475 0.010242934 0.004668958 0.023593054 0.005575391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.63148390676 -1005.63163841759 -0.000154510823 -1005.63163862409 -0.000000206502 -1005.63164218352 -0.000003559436 -1005.63218549976 -0.000543316235 -1005.63219153670 -0.000006036937 -1005.63219067900 0.000000857692 -1005.63219176353 -0.000001084523 -1005.63219179605 -0.000000032521 -1005.63219179664 -0.000000000597 -1005.63219179680 -0.000000000159 -1005.63219179677 0.000000000031 -1005.63219180 12 1.000420011656e+03 -6.582012334641e+03 2.456207656246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 402653184 MDV= 402475059 LenX= 402475059 LenY= 402388182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773922 -18.751407 -18.748651 -9.954417 -9.940224 -9.938934 -9.929346 -9.910810 -9.899617 -9.895280 -9.895224 -9.894810 -9.894683 -9.891362 -9.890807 -9.890385 -9.888406 -9.885802 -9.885389 -9.883850 -9.883661 -9.878488 -9.873406 -0.944063 -0.919952 -0.912144 -0.783822 -0.763812 -0.722048 -0.709175 -0.687592 -0.676237 -0.652822 -0.637766 -0.618868 -0.607638 -0.605379 -0.591145 -0.561739 -0.543234 -0.535134 -0.513335 -0.500391 -0.496009 -0.484073 -0.462586 -0.448122 -0.443584 -0.425801 -0.419417 -0.407823 -0.405415 -0.398743 -0.396265 -0.390470 -0.383844 -0.377784 -0.371574 -0.364905 -0.363313 -0.357986 -0.349847 -0.345621 -0.339289 -0.333866 -0.330098 -0.325739 -0.324476 -0.321877 -0.311078 -0.304235 -0.300042 -0.298402 -0.295176 -0.286777 -0.283497 -0.278356 -0.274247 -0.269800 -0.264511 -0.260290 -0.251063 -0.243954 -0.240779 -0.229918 -0.203838 -0.200732 -0.190768 -0.006648 0.016801 0.060722 0.068011 0.075499 0.082767 0.085045 0.088279 0.095672 0.096641 0.102468 0.108430 0.111427 0.112122 0.120767 0.123714 0.127306 0.129306 0.134846 0.138882 0.142071 0.144858 0.147797 0.148638 0.151308 0.153327 0.160218 0.161192 0.168854 0.169646 0.171349 0.177545 0.179832 0.180091 0.186171 0.189496 0.196458 0.196966 0.200401 0.201633 0.209083 0.214578 0.217148 0.219567 0.227222 0.230265 0.234673 0.236872 0.247450 0.249836 0.254160 0.257959 0.259397 0.270482 0.271884 0.275617 0.288029 0.289823 0.300648 0.306300 0.311527 0.316311 0.319479 0.324970 0.332033 0.334977 0.339959 0.346315 0.347451 0.358878 0.369594 0.373285 0.375491 0.381985 0.385459 0.394441 0.400100 0.407546 0.410933 0.422231 0.429050 0.432708 0.435667 0.443272 0.447614 0.455560 0.462375 0.464421 0.470345 0.487596 0.494193 0.497150 0.508668 0.513821 0.523022 0.529958 0.530503 0.541716 0.549687 0.557479 0.572902 0.575888 0.581289 0.589185 0.600615 0.605194 0.622145 0.642640 0.644684 0.651264 0.661349 0.679008 0.696884 0.716216 0.731982 0.757699 0.762965 0.782004 0.801339 0.823547 0.834442 0.843073 0.859362 0.868276 0.879342 0.884720 0.892704 0.903959 0.916266 0.922619 0.935855 0.953595 0.968155 0.968640 0.980766 0.988925 0.997298 1.014103 1.017596 1.023306 1.032220 1.039330 1.047163 1.049968 1.060825 1.071043 1.075931 1.092111 1.094470 1.111219 1.115163 1.128336 1.136663 1.147354 1.151725 1.156357 1.170102 1.176293 1.186298 1.192435 1.217729 1.222080 1.230663 1.243660 1.248423 1.267865 1.281287 1.304982 1.326480 1.335448 1.364512 1.383287 1.407850 1.449850 1.461574 1.490379 1.527711 1.543371 1.613645 1.650128 1.709178 1.801016 1.830030 22.406023 22.501827 22.528258 22.563811 22.570869 22.605473 22.614053 22.634807 22.638421 22.659607 22.666004 22.679292 22.697269 22.710623 22.718515 22.723588 22.754171 22.761017 22.786438 22.806150 41.492775 41.563619 41.570877 29.118573 29.117903 29.117833 15.960109 15.960026 15.958347 15.958750 15.958458 15.957664 15.956522 15.955097 15.958143 15.956723 15.956844 15.955821 15.956433 15.956377 15.954960 15.955233 15.957056 15.956585 15.955667 15.955654 2.435743 2.469223 2.643699 1.316435 1.379377 1.419527 1.386546 1.453829 1.517309 1.473078 1.471162 1.577794 1.386143 1.428725 1.571888 1.445431 1.405527 1.493742 1.517685 1.362795 1.339588 1.162405 1.412864 1.320633 1.256819 1.258846 1.141094 1.135622 1.083347 1.213940 1.137985 1.201922 1.138384 1.254105 1.129149 1.352489 1.238928 1.105434 1.125368 1.209957 1.161069 1.177366 1.173525 1.183512 1.282972 1.404845 1.492907 1.363463 1.280829 1.421737 1.417404 1.230329 1.734442 1.286970 1.326688 1.436951 1.838337 1.260058 1.991578 1.642108 1.855625 1.837277 2.080480 1.624667 1.835550 1.432325 1.592980 1.715252 1.300846 1.345633 1.263740 1.196768 1.193714 1.197238 1.260226 1.145918 1.370230 1.256073 1.240822 1.145589 1.242385 1.121469 1.264960 1.081611 1.156742 1.285570 1.360822 1.412065 1.266354 1.291886 1.199860 1.442044 1.482728 1.185007 1.570610 1.280757 1.345000 1.399478 1.324025 1.485373 1.329837 1.448692 1.446315 1.407432 1.385476 1.427732 1.168822 1.364473 1.517386 1.379900 1.615912 1.217756 1.405719 1.496605 1.515165 1.558089 1.581058 1.691361 1.325054 1.611537 1.448515 1.655757 1.786762 1.683053 1.706931 1.589905 1.616415 1.753012 1.742271 2.102055 1.737322 1.511808 1.783533 1.721197 1.891858 1.491149 2.011228 2.062425 2.180150 1.859559 1.963220 1.821243 2.262287 2.235730 2.331764 2.308565 2.440235 2.291176 2.079661 2.085066 1.953442 2.064087 2.140852 1.930856 2.194532 2.039209 2.085417 1.904760 2.118082 1.908869 2.233852 2.300875 2.283578 2.313097 1.900115 2.130090 1.904633 2.019856 2.065536 1.922340 2.151615 2.179143 2.203436 2.069690 2.318537 2.419229 2.111523 2.096203 2.102094 2.170528 2.463546 2.091443 2.330502 2.181915 2.668849 2.391842 2.466657 2.785217 2.857700 2.771323 2.730732 2.885047 2.812169 2.616834 2.855041 2.980628 2.911768 2.902450 2.818534 3.026854 2.807205 2.968455 2.997728 2.892567 2.874786 2.904182 2.925194 2.895137 2.701881 2.946702 2.680028 2.758567 2.816733 2.892862 2.851736 2.932193 2.847268 2.796767 2.710895 2.727508 2.703758 2.836108 2.705915 2.873941 2.731293 2.753420 2.765087 2.774252 2.756642 2.803960 2.828408 2.749010 2.814709 2.836130 2.876925 2.937853 2.985173 2.952028 3.169942 3.089093 3.211218 3.133784 3.245933 3.593233 3.436276 4.554818 5.116936 4.780482 57.415681 57.411074 57.399113 57.411034 57.406370 57.408400 57.409160 57.405501 57.404364 57.401048 57.395257 57.383440 57.390391 57.378035 57.393831 57.396221 57.396857 57.396925 57.393864 57.405680 105.850374 105.844593 105.843363 1.000420011656D+03 PT12771.600S 2018-02-20T19:22:52.000+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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13227 0.85953 0.94053 0.89764 1.17753 1.26157 1.03000 0.42048 0.48361 0.23217 1.13231 0.85950 0.94222 0.90927 1.02967 1.29599 1.13298 0.24614 0.50321 0.39661 1.13234 0.85939 0.94151 0.90866 0.95356 1.30630 1.17260 0.15090 0.45662 0.38892 1.17432 0.81393 0.71478 0.63372 0.87786 0.85459 0.88785 0.04856 0.03928 0.11482 1.17433 0.81387 0.72067 0.50465 0.85986 0.87306 0.85576 -0.08026 -0.03081 -0.15251 1.17428 0.81392 0.71712 0.60299 0.86828 0.86344 0.89767 0.04601 0.04018 0.11660 1.17434 0.81395 0.71596 0.61449 0.86151 0.86246 0.88670 0.01251 0.04107 0.14475 1.17432 0.81372 0.71452 0.62148 0.86956 0.86595 0.85606 -0.01844 -0.06223 -0.10901 1.17427 0.81409 0.71965 0.66367 0.86895 0.89824 0.90218 0.11573 0.17523 0.22584 1.17424 0.81409 0.71650 0.66273 0.87271 0.88544 0.91461 0.10900 0.17897 0.21085 1.17443 0.81391 0.73709 0.59519 0.81056 0.85426 0.88776 0.08056 0.09156 0.25459 1.17424 0.81411 0.72126 0.65432 0.85400 0.90173 0.92794 0.06506 0.17453 0.30139 1.17444 0.81401 0.74205 0.56499 0.84827 0.89673 0.80256 0.13090 0.10189 0.04646 1.17423 0.81411 0.72125 0.67284 0.88668 0.89579 0.90670 0.07257 0.16217 0.20934 1.17438 0.81384 0.74906 0.37785 0.89899 0.91328 0.77534 -0.13699 -0.24692 0.16885 1.17427 0.81408 0.71951 0.66343 0.86651 0.90041 0.90028 0.06623 0.20101 0.20893 1.17417 0.81423 0.71766 0.74893 0.93165 0.93078 0.87734 0.30184 0.26061 0.15613 1.17436 0.81396 0.74113 0.58299 0.90034 0.93499 0.78598 0.15885 0.14847 0.26280 1.17420 0.81416 0.72123 0.73489 0.93096 0.92583 0.87206 0.26192 0.24843 0.15883 1.17422 0.81406 0.72002 0.70581 0.87868 0.90541 0.90876 0.12727 0.22789 0.24034 1.17425 0.81413 0.72158 0.64155 0.87592 0.88166 0.92083 0.12925 0.12303 0.21389 1.17447 0.81401 0.74617 0.53333 0.73783 0.90213 0.90278 -0.02579 0.04334 0.15056 1.17432 0.81429 0.75146 0.65281 0.82053 0.93405 0.90160 0.12805 0.17281 0.16690 0.51393 0.26849 0.51685 0.23018 0.51365 0.26750 0.51643 0.27812 0.51512 0.26583 0.51718 0.26932 0.51765 0.26250 0.51886 0.22940 0.50915 0.24389 0.51843 0.25589 0.52195 0.26586 0.51401 0.26821 0.51198 0.27222 0.51520 0.27484 0.51665 0.26395 0.51397 0.25363 0.51679 0.23352 0.51242 0.23188 0.52152 0.25634 0.51730 0.26113 0.51654 0.25046 0.51573 0.25402 0.51255 0.25512 0.50743 0.25709 0.51167 0.26852 0.51660 0.27594 0.51857 0.27644 0.48303 0.16527 0.48861 0.16445 0.51617 0.25090 0.51965 0.28075 0.52108 0.27544 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.435319 -0.447893 -0.270794 -0.159708 0.461398 -0.140502 -0.127718 0.274079 -0.557865 -0.539143 -0.299922 -0.588579 -0.122301 -0.515681 0.512309 -0.514650 -0.913342 -0.503861 -0.842525 -0.702463 -0.496088 0.021160 -0.516805 0.217576 0.252972 0.218852 0.205451 0.219055 0.213500 0.219852 0.251736 0.246960 0.225671 0.212191 0.217774 0.215803 0.209960 0.219397 0.232402 0.249688 0.255700 0.222140 0.221567 0.232998 0.230251 0.232328 0.235474 0.219807 0.207460 0.204987 0.351704 0.346935 0.232931 0.199603 0.203488 0.00000 -9.93893 -9.92935 -9.91081 -9.89962 -9.89528 -9.89522 -9.89481 -9.89468 -9.89136 -9.89081 -9.89038 -9.88841 -9.88580 -9.88539 -9.88385 -9.88366 -9.87849 -9.87341 -0.94406 -0.91995 -0.91214 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0.27562 0.28803 0.28982 0.30065 0.30630 0.31153 0.31631 0.31948 0.32497 0.33203 0.33498 0.33996 0.34632 0.34745 0.35888 0.36959 0.37329 0.37549 0.38199 0.38546 0.39444 0.40010 0.40755 0.41093 0.42223 0.42905 0.43271 0.43567 0.44327 0.44761 0.45556 0.46237 0.46442 0.47035 0.48760 0.49419 0.49715 0.50867 0.51382 0.52302 0.52996 0.53050 0.54172 0.54969 0.55748 0.57290 0.57589 0.58129 0.58918 0.60061 0.60519 0.62215 0.64264 0.64468 0.65126 0.66135 0.67901 0.69688 0.71622 0.73198 0.75770 0.76297 0.78200 0.80134 0.82355 0.83444 0.84307 0.85936 0.86828 0.87934 0.88472 0.89270 0.90396 0.91627 0.92262 0.93585 0.95359 0.96816 0.96864 0.98077 0.98892 0.99730 1.01410 1.01760 1.02331 1.03222 1.03933 1.04716 1.04997 1.06083 1.07104 1.07593 1.09211 1.09447 1.11122 1.11516 1.12834 1.13666 1.14735 1.15173 1.15636 1.17010 1.17629 1.18630 1.19244 1.21773 1.22208 1.23066 1.24366 1.24842 1.26786 1.28129 1.30498 1.32648 1.33545 1.36451 1.38329 1.40785 1.44985 1.46157 1.49038 1.52771 1.54337 1.61364 1.65013 1.70918 1.80102 1.83003 22.40602 22.50183 22.52826 22.56381 22.57087 22.60547 22.61405 22.63481 22.63842 22.65961 22.66600 22.67929 22.69727 22.71062 22.71851 22.72359 22.75417 22.76102 22.78644 22.80615 41.49277 41.56362 41.57088 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77392 -18.75141 -18.74865 -9.95442 -9.94022 -9.93893 -9.92935 -9.91081 -9.89962 -9.89528 -9.89522 -9.89481 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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 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13235 0.85944 0.94591 0.91185 1.12967 1.19249 1.11747 0.38389 0.44841 0.31888 1.13237 0.85946 0.94494 0.92061 0.98389 1.33091 1.11693 0.22316 0.54167 0.40352 1.13239 0.85936 0.94402 0.92119 0.94864 1.26747 1.19212 0.17855 0.44121 0.39215 1.17433 0.81394 0.71518 0.62880 0.87260 0.85441 0.89072 0.04275 0.03675 0.09646 1.17436 0.81387 0.71991 0.51482 0.85916 0.86611 0.85319 -0.09508 -0.03485 -0.11833 1.17430 0.81394 0.71729 0.60609 0.86194 0.85932 0.90063 0.04601 0.03688 0.15021 1.17436 0.81396 0.71594 0.63122 0.85497 0.85735 0.88962 0.00199 0.03784 0.10712 1.17437 0.81373 0.71324 0.64411 0.86217 0.85863 0.84818 -0.03385 -0.05635 -0.09243 1.17430 0.81410 0.71948 0.66908 0.86338 0.89729 0.89680 0.11204 0.17919 0.20823 1.17426 0.81411 0.71666 0.67284 0.86781 0.88152 0.91473 0.11118 0.17422 0.21565 1.17448 0.81390 0.73394 0.61305 0.79764 0.82216 0.91381 0.06306 0.07633 0.26249 1.17426 0.81412 0.72093 0.65493 0.84737 0.89960 0.92722 0.06064 0.18351 0.29661 1.17450 0.81401 0.73877 0.59083 0.81845 0.89438 0.80522 0.11815 0.12489 0.07741 1.17425 0.81413 0.72131 0.67707 0.87713 0.89541 0.90528 0.08039 0.16051 0.19614 1.17444 0.81389 0.74828 0.40789 0.88544 0.90314 0.77137 -0.11956 -0.24046 0.16728 1.17431 0.81408 0.71991 0.66882 0.85645 0.89877 0.89660 0.07198 0.20616 0.20768 1.17421 0.81425 0.71832 0.74161 0.92471 0.92768 0.86783 0.27572 0.26475 0.16039 1.17440 0.81399 0.74189 0.59877 0.89252 0.92296 0.78015 0.14668 0.14309 0.27064 1.17424 0.81419 0.72059 0.74537 0.92507 0.91624 0.86592 0.26813 0.24390 0.16333 1.17424 0.81407 0.72047 0.70238 0.86970 0.91016 0.90700 0.12549 0.22919 0.23488 1.17427 0.81415 0.72113 0.64838 0.86856 0.87925 0.92129 0.11822 0.11877 0.20991 1.17450 0.81403 0.74417 0.53542 0.71805 0.89625 0.91315 -0.03197 0.03713 0.15966 1.17436 0.81433 0.74741 0.66633 0.84711 0.91100 0.87306 0.14946 0.17369 0.15738 0.51567 0.28393 0.51794 0.23385 0.51457 0.29562 0.51410 0.29449 0.51380 0.26366 0.51808 0.25154 0.51720 0.27069 0.51952 0.23560 0.50959 0.24239 0.51650 0.25965 0.51997 0.26756 0.51353 0.26694 0.51054 0.27985 0.51368 0.28274 0.51617 0.26856 0.50935 0.25492 0.51449 0.25702 0.51136 0.23874 0.51630 0.27215 0.51286 0.26425 0.51381 0.25758 0.51239 0.26224 0.51341 0.25308 0.50955 0.26430 0.51245 0.27074 0.51532 0.27723 0.51562 0.29774 0.47858 0.17689 0.48759 0.15897 0.51403 0.25303 0.51238 0.29206 0.51424 0.28142 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440375 -0.457442 -0.277108 -0.125935 0.446850 -0.166609 -0.084369 0.268207 -0.533886 -0.542970 -0.270856 -0.579191 -0.156612 -0.501613 0.488295 -0.514776 -0.869473 -0.485104 -0.836982 -0.687576 -0.473921 0.039616 -0.514133 0.200396 0.248211 0.189814 0.191409 0.222544 0.230377 0.212111 0.244874 0.248019 0.223849 0.212470 0.219524 0.209605 0.203577 0.215270 0.235730 0.228486 0.249900 0.211556 0.222883 0.228609 0.225377 0.233516 0.226153 0.216810 0.207448 0.186638 0.344530 0.353441 0.232933 0.195560 0.204344 0.00000 -2.96196493e-02 -1.54393226e-01 7.79160234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0753 -0.3924 1.9804 2.0203 -141.3964 -143.1167 -139.5505 17.1445 5.1553 -4.2224 -0.0419 -1.7622 1.8041 17.1445 5.1553 -4.2224 -46.0766 -17.1247 16.8614 15.0963 -29.6350 60.3359 -5.9856 -0.7856 6.0398 22.2838 -10035.3412 -1539.8704 -678.2852 571.9619 280.4777 -77.1685 6.5735 -76.3595 23.8416 -2189.8143 -1915.1440 -379.1148 -111.0199 -22.3597 -35.5371 0 -1005.6321918 7.615E-9 3.698E-5 -0.031146,-1.3101445,1.3412906,12.7465269,3.8328402,-3.1392276 C01 [X(C20H32O3)] -0.0296196 -0.1543932 0.7791602 @ 0.000051978 -0.000167917 -0.000096308 0.000000494 -0.000020823 0.000009502 -0.000059070 -0.000004519 -0.000008474 -0.000032819 -0.000014179 0.000063375 0.000032702 -0.000093415 -0.000044499 -0.000021988 -0.000027166 -0.000031931 -0.000024927 0.000034191 0.000030755 0.000041580 -0.000020584 -0.000099072 0.000033266 0.000012001 0.000004377 -0.000047308 0.000034226 0.000007535 -0.000057081 0.000014744 0.000035366 -0.000016881 0.000109578 -0.000157499 0.000029749 0.000096581 0.000101737 -0.000064379 0.000005008 -0.000033231 -0.000028529 -0.000006133 0.000024545 0.000071086 -0.000004395 -0.000010478 -0.000052987 -0.000018281 0.000050678 0.000085934 -0.000024322 -0.000013945 0.000021191 -0.000017992 0.000052636 -0.000070747 0.000023947 -0.000001242 -0.000047125 0.000029937 0.000010432 0.000083469 -0.000000945 -0.000021729 -0.000000600 -0.000017059 -0.000016199 0.000007812 -0.000008174 -0.000012282 0.000023317 0.000002744 0.000005166 -0.000006607 0.000011928 -0.000004606 -0.000003947 0.000002700 0.000002065 -0.000011005 0.000008379 0.000005512 0.000002105 0.000006405 0.000025181 0.000020492 0.000000050 -0.000003367 0.000011293 0.000021417 -0.000013450 -0.000021450 -0.000016145 -0.000004508 0.000006386 0.000002523 0.000034683 -0.000030648 0.000007192 -0.000013608 0.000000260 0.000002684 0.000017177 0.000005446 0.000020175 0.000017541 -0.000017889 -0.000033017 0.000010806 -0.000003943 -0.000010540 0.000018503 0.000011787 0.000018009 -0.000014052 0.000004464 0.000006185 -0.000029520 0.000011841 -0.000008479 0.000006076 -0.000001131 -0.000000309 -0.000011091 -0.000006397 0.000004917 -0.000008889 0.000005602 0.000008068 -0.000004061 -0.000019526 -0.000017969 0.000003227 0.000008175 -0.000008736 0.000020371 0.000013594 0.000000323 -0.000004965 0.000003599 0.000008038 -0.000001057 0.000009710 -0.000006699 0.000001764 -0.000002962 0.000009808 0.000009847 0.000028555 0.000068434 0.000114612 0.000013826 -0.000014479 -0.000029599 0.000015524 -0.000009908 0.000005803 0.000001023 0.000000048 0.000010672 -0.000006319 0.000001947 -0.000010284 288.2121999999998 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259694 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000259694-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259694 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 16 16 16 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 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 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 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 (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| 0.000226 0.000065 0.026394 0.006633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.929768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.7524214991 294 680 294 88 88 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 55 55 55 1.00e+00 60 F C20H32O3 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 0 288.2121999999998 AuxInfo=1/0/N:19,17,23,18,14,21,10,16,9,20,12,15,22,6,7,4,13,11,8,5,2,1,3/CRV:4.3,12.3/rA:55OOOCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s8;s5;s14s15;s8;s15;s16;s3s20s21;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7593305 0.1140993 0.1061641 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= 20503 NPrTT= 102054 LenC2= 17715 LenP2D= 55633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.15055228889 -1005.28053631118 -0.129984022291 -1005.61584090118 -0.335304590000 -1005.62315482688 -0.007313925696 -1005.63113877216 -0.007983945282 -1005.63169411136 -0.000555339200 -1005.63176413756 -0.000070026204 -1005.63177271716 -0.000008579596 -1005.63219960055 -0.000426883393 -1005.63220751975 -0.000007919202 -1005.63220703974 0.000000480011 -1005.63220768989 -0.000000650145 -1005.63220769568 -0.000000005793 -1005.63220769597 -0.000000000286 -1005.63220769597 0.000000000000 -1005.63220769596 0.000000000007 -1005.63220770 16 1.000419981764e+03 -6.582012166221e+03 2.456207555262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 402653184 MDV= 402474563 LenX= 402474563 LenY= 402387686 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.28D+02 4.68D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.87D+01 1.70D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.35D-02 2.04D-02. 165 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.36D-05 2.62D-04. 73 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.10D-09 3.29D-06. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 9.80D-14 2.45D-08. 1 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.17D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 737 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.211 -8.748 200.732 0.197 -3.043 168.339 372.144 -21.626 353.466 4.818 -7.751 319.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12130.600S 2018-02-20T20:13:40.000+01:00 -18.77392 -18.75141 -18.74865 -9.95441 -9.94023 -9.93893 -9.92935 -9.91081 -9.89962 -9.89528 -9.89523 -9.89480 -9.89469 -9.89136 -9.89081 -9.89039 -9.88841 -9.88580 -9.88539 -9.88384 -9.88366 -9.87849 -9.87341 -0.94406 -0.91995 -0.91214 -0.78382 -0.76381 -0.72205 -0.70917 -0.68759 -0.67624 -0.65282 -0.63777 -0.61887 -0.60764 -0.60538 -0.59115 -0.56174 -0.54323 -0.53514 -0.51334 -0.50039 -0.49601 -0.48407 -0.46258 -0.44812 -0.44358 -0.42580 -0.41942 -0.40782 -0.40542 -0.39874 -0.39627 -0.39047 -0.38385 -0.37778 -0.37157 -0.36491 -0.36331 -0.35799 -0.34985 -0.34562 -0.33929 -0.33387 -0.33010 -0.32574 -0.32448 -0.32188 -0.31108 -0.30424 -0.30004 -0.29840 -0.29517 -0.28678 -0.28350 -0.27836 -0.27425 -0.26980 -0.26451 -0.26029 -0.25106 -0.24395 -0.24078 -0.22992 -0.20384 -0.20073 -0.19077 -0.00665 0.01680 0.06072 0.06801 0.07550 0.08277 0.08504 0.08828 0.09567 0.09664 0.10247 0.10843 0.11143 0.11212 0.12077 0.12371 0.12730 0.12931 0.13485 0.13888 0.14207 0.14486 0.14780 0.14864 0.15131 0.15333 0.16022 0.16119 0.16885 0.16964 0.17135 0.17755 0.17983 0.18009 0.18617 0.18949 0.19645 0.19697 0.20040 0.20163 0.20908 0.21458 0.21715 0.21956 0.22722 0.23027 0.23467 0.23687 0.24745 0.24983 0.25416 0.25796 0.25940 0.27048 0.27189 0.27562 0.28803 0.28982 0.30065 0.30630 0.31153 0.31631 0.31948 0.32497 0.33203 0.33498 0.33995 0.34632 0.34746 0.35889 0.36959 0.37329 0.37549 0.38199 0.38545 0.39443 0.40010 0.40754 0.41092 0.42222 0.42905 0.43271 0.43566 0.44326 0.44761 0.45556 0.46237 0.46443 0.47034 0.48760 0.49419 0.49715 0.50867 0.51382 0.52303 0.52996 0.53051 0.54172 0.54970 0.55748 0.57292 0.57591 0.58130 0.58918 0.60060 0.60520 0.62217 0.64264 0.64468 0.65127 0.66136 0.67899 0.69688 0.71621 0.73198 0.75771 0.76296 0.78200 0.80136 0.82355 0.83442 0.84307 0.85936 0.86828 0.87934 0.88472 0.89271 0.90395 0.91627 0.92263 0.93586 0.95360 0.96815 0.96864 0.98077 0.98893 0.99730 1.01410 1.01759 1.02331 1.03222 1.03933 1.04716 1.04996 1.06082 1.07104 1.07592 1.09211 1.09447 1.11122 1.11516 1.12834 1.13666 1.14735 1.15173 1.15636 1.17010 1.17630 1.18629 1.19243 1.21773 1.22208 1.23066 1.24366 1.24842 1.26787 1.28128 1.30498 1.32648 1.33545 1.36451 1.38329 1.40785 1.44985 1.46157 1.49038 1.52771 1.54337 1.61365 1.65014 1.70918 1.80101 1.83003 22.40602 22.50183 22.52826 22.56381 22.57087 22.60547 22.61405 22.63481 22.63842 22.65961 22.66600 22.67929 22.69727 22.71062 22.71851 22.72359 22.75417 22.76101 22.78644 22.80615 41.49278 41.56362 41.57087 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440353 -0.457480 -0.277091 -0.125739 0.446739 -0.167185 -0.084019 0.268586 -0.533976 -0.542897 -0.270886 -0.579214 -0.156480 -0.501530 0.488401 -0.515077 -0.869458 -0.485212 -0.837134 -0.687713 -0.473812 0.039563 -0.514095 0.200386 0.248308 0.189716 0.191429 0.222566 0.230306 0.212089 0.244885 0.248007 0.223835 0.212450 0.219512 0.209590 0.203610 0.215294 0.235739 0.228491 0.249896 0.211576 0.222900 0.228657 0.225394 0.233534 0.226200 0.216808 0.207440 0.186664 0.344531 0.353439 0.232921 0.195551 0.204337 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 O O O C C C C C C C C C C C C C C C C C C C C -0.095821 -0.104041 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