Gaussian 09 GINC-KIMIK2027 CBGUSER 000247861 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.1401999999997 0 1 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1230.inp" -scrdir="/scratch/" chk=000247861.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 000247861 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 35 35 16 16 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 34.9688527 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 23 24 24 24 25 26 26 26 13 13 19 25 25 6 12 14 23 7 15 27 9 18 28 10 12 13 29 11 20 30 13 16 31 17 19 24 21 16 32 33 17 34 35 36 37 38 39 21 40 41 22 42 22 43 44 45 46 47 48 49 50 51 52 53 26 54 55 56 1.7228 1.7416 1.4659 1.3738 1.2092 1.5673 1.5257 1.5523 1.5394 1.5553 1.5455 1.1194 1.5336 1.5408 1.1156 1.5334 1.4884 1.5216 1.1024 1.5623 1.5392 1.1221 1.5186 1.5107 1.1013 1.5357 1.5589 1.5337 1.34 1.5338 1.1083 1.108 1.5371 1.1085 1.1075 1.1101 1.1111 1.1059 1.1086 1.4944 1.1087 1.1116 1.544 1.1063 1.5462 1.1004 1.1027 1.0908 1.1061 1.1011 1.0953 1.0959 1.0949 1.0957 1.0961 1.0951 1.4906 1.1011 1.1009 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 6 12 12 14 5 5 5 7 7 15 6 6 6 9 9 18 10 10 12 12 13 7 7 7 11 11 20 8 8 13 13 16 9 9 9 17 17 19 5 5 8 1 1 1 2 2 5 5 5 16 16 32 6 6 6 17 17 34 10 10 10 14 14 36 11 11 11 15 15 38 7 7 7 21 21 40 3 3 3 11 11 22 9 9 9 22 22 43 12 12 18 19 19 19 20 20 46 5 5 5 48 48 49 11 11 11 51 51 52 3 3 4 25 25 25 54 54 55 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 12 14 23 14 23 23 7 15 27 15 27 27 9 18 28 18 28 28 12 29 13 29 29 11 20 30 20 30 30 16 31 16 31 31 17 19 24 19 24 24 8 21 21 2 8 10 8 10 16 32 33 32 33 33 17 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 21 40 41 40 41 41 11 22 42 22 42 42 22 43 44 43 44 44 18 45 45 20 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 4 26 26 54 55 56 55 56 56 118.3782 109.8648 107.6161 111.5822 109.3518 107.5378 110.8794 110.4336 111.647 107.2102 112.8029 106.9924 107.4388 108.3667 109.8072 109.1858 110.6527 110.0233 108.788 119.9856 117.6221 120.617 112.5038 117.0319 110.9914 119.3433 107.1168 104.0369 107.8726 106.9689 119.9468 117.5003 121.6741 116.3526 112.2937 107.0565 100.0696 113.8495 115.2773 110.863 109.4031 116.2685 124.0397 119.6324 110.2666 121.4041 121.6969 117.5307 117.6446 114.9888 108.6642 109.1993 109.5227 108.5915 105.4471 114.1318 109.8315 109.0789 108.8482 108.937 105.6676 114.5744 108.5559 109.0308 109.2158 109.0969 106.0214 109.8923 110.6393 110.4522 110.3316 110.5079 104.9282 112.6131 109.4832 110.3585 110.0198 108.5904 105.5319 112.3492 103.9626 107.4461 106.0757 112.8747 113.8726 104.168 111.9642 111.392 111.7149 111.1363 106.5736 123.9444 121.3399 114.7054 106.655 109.9545 110.9735 111.3927 111.6024 106.317 111.3039 111.0318 111.6493 107.3878 107.4997 107.7668 111.6628 111.4359 110.8999 107.7441 107.7367 107.1559 122.3757 109.0211 128.6024 111.463 111.4343 110.8974 106.5474 108.1179 108.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 19 19 12 12 12 14 14 14 23 23 23 6 6 14 14 23 23 6 6 6 12 12 12 23 23 23 6 6 6 12 12 12 14 14 14 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 18 18 18 28 28 28 6 6 6 9 9 9 28 28 28 12 12 29 29 10 10 13 13 29 29 12 12 29 29 7 7 7 20 20 20 30 30 30 7 7 7 11 11 11 30 30 30 16 16 31 31 8 8 8 13 13 13 31 31 31 9 9 9 19 19 19 24 24 24 9 9 9 17 17 17 24 24 24 9 9 9 17 17 17 19 19 19 5 5 8 8 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 40 40 41 41 3 3 3 11 11 11 42 42 42 9 9 9 43 43 43 44 44 44 3 3 3 4 4 4 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 19 19 19 25 25 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 11 22 42 4 26 7 15 27 7 15 27 7 15 27 8 21 8 21 8 21 16 32 33 16 32 33 16 32 33 48 49 50 48 49 50 48 49 50 9 18 28 9 18 28 9 18 28 17 34 35 17 34 35 17 34 35 11 20 30 11 20 30 11 20 30 21 40 41 21 40 41 21 40 41 16 31 16 31 5 21 5 21 5 21 1 2 1 2 17 19 24 17 19 24 17 19 24 22 43 44 22 43 44 22 43 44 1 2 1 2 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 3 22 42 3 22 42 3 22 42 51 52 53 51 52 53 51 52 53 18 45 18 45 10 36 37 10 36 37 10 36 37 11 38 39 11 38 39 11 38 39 12 45 12 45 12 45 20 46 47 20 46 47 20 46 47 19 46 47 19 46 47 19 46 47 54 55 56 54 55 56 -81.5378 164.2113 43.1956 -0.3738 179.9234 -47.135 -173.4931 69.0894 -166.1076 67.5343 -49.8833 72.0398 -54.3183 -171.7358 -165.2246 17.5963 -47.3235 135.4975 73.1507 -104.0284 177.0545 53.9211 -60.6181 57.754 -65.3794 -179.9186 -60.6572 176.2094 61.6702 -177.3115 -57.7346 62.5537 -56.7645 62.8124 -176.8994 62.7401 -177.683 -57.3947 -176.6442 62.3863 -56.808 -50.9353 -171.9048 68.9009 66.9958 -53.9736 -173.1679 173.7474 51.2079 -64.1647 48.6958 -73.8437 170.7837 -68.973 168.4875 53.1149 60.8317 -178.2561 -56.692 -178.7235 -57.8113 63.7528 -58.4789 62.4333 -176.0026 -45.0164 -167.7507 76.512 -164.5983 72.6674 -43.0699 74.4216 -48.3127 -164.05 -1.3833 -143.8958 141.8114 -0.7011 20.8834 -161.8058 91.1855 -91.5036 -124.0473 53.2635 2.2113 143.0968 -141.0377 -0.1522 -66.2768 173.1848 56.6068 164.1578 43.6195 -72.9586 50.7852 -69.7532 173.6688 -160.4423 78.6758 -40.5541 -36.0989 -156.9808 83.7893 77.9199 -42.9621 -162.1919 -2.1438 -143.6828 141.2819 -0.2571 10.6928 -111.6687 133.2598 -60.2449 177.3936 62.3221 155.0003 32.6389 -82.4326 59.9222 -62.1598 -177.8982 170.2343 48.1523 -67.5862 -64.7963 173.1217 57.3832 -147.7518 -34.7985 90.561 97.8358 -149.2109 -23.8515 -27.8882 85.0651 -149.5755 -54.8978 65.6491 -175.067 65.8786 -173.5745 -54.2906 -165.8991 -45.3522 73.9317 -1.4298 179.8024 -178.5195 2.7127 -39.5358 82.4669 -162.067 83.1383 -154.859 -39.3929 -162.1899 -40.1872 75.2789 -53.2429 69.0218 -175.3894 69.832 -167.9033 -52.3145 -175.4087 -53.1439 62.4449 15.4457 -165.7127 137.8785 -43.28 -107.0823 71.7593 132.2963 11.3881 -105.9527 13.6485 -107.2597 135.3995 -111.0962 127.9956 10.6548 13.7651 133.75 -107.5868 134.8136 -105.2015 13.4616 -106.2956 13.6893 132.3525 58.4115 -60.4779 178.9281 -121.2673 119.8433 -0.7508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 25200 NPrTT= 123890 LenC2= 21158 LenP2D= 64969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.34D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00255 0.00311 0.00403 0.00492 0.00498 0.00556 0.00644 0.00797 0.00890 0.00979 0.01072 0.01428 0.01545 0.01687 0.01704 0.01845 0.02109 0.02165 0.02317 0.02376 0.02979 0.03101 0.03210 0.03363 0.03579 0.03734 0.03993 0.04076 0.04277 0.04320 0.04370 0.04564 0.04598 0.04651 0.04661 0.04727 0.04744 0.04806 0.05002 0.05064 0.05166 0.05193 0.05304 0.05325 0.05354 0.05469 0.05518 0.05565 0.05609 0.05620 0.05777 0.05881 0.06304 0.06444 0.06869 0.07125 0.07191 0.07478 0.07497 0.07544 0.07775 0.07997 0.08057 0.08223 0.08533 0.08586 0.08798 0.09483 0.09567 0.09767 0.10126 0.10448 0.10965 0.11569 0.11865 0.12818 0.13733 0.14041 0.14464 0.14904 0.15273 0.15564 0.15943 0.15987 0.15998 0.16000 0.16004 0.16016 0.16041 0.16078 0.16140 0.16569 0.16902 0.17273 0.18399 0.19366 0.20854 0.21188 0.21997 0.22407 0.23102 0.24534 0.25043 0.25249 0.25413 0.25540 0.25765 0.26727 0.27017 0.27179 0.27384 0.27496 0.27782 0.28427 0.28541 0.28621 0.28783 0.28984 0.29100 0.29251 0.29752 0.30333 0.31130 0.31469 0.31768 0.31979 0.32044 0.32252 0.32434 0.32495 0.32594 0.32734 0.32797 0.32821 0.32835 0.32877 0.32978 0.33008 0.33060 0.33139 0.33347 0.33419 0.33458 0.33531 0.33561 0.33595 0.33607 0.33638 0.33773 0.33890 0.34137 0.34197 0.34245 0.34287 0.34327 0.34703 0.34915 0.36607 0.50253 0.54489 0.96746 RFO step: Lambda=-8.94957870D-07. 1 2 3 0.00182985 0.00000174 0.00000000 0.00000334 0.00000317 0.00000317 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 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 3.48092 3.51556 2.82080 2.64564 2.36609 2.97790 2.91033 2.95810 2.94846 2.95595 2.94467 2.10679 2.91310 2.92248 2.09742 2.96107 2.84898 2.89097 2.07209 2.94894 2.93514 2.10917 2.86054 2.88926 2.07203 2.92086 2.94211 2.93092 2.57034 2.92830 2.08860 2.09033 2.93270 2.09098 2.09080 2.09156 2.09273 2.09599 2.09265 2.85319 2.09531 2.10421 2.93906 2.09109 2.96245 2.08627 2.09077 2.07957 2.08667 2.08560 2.08762 2.08742 2.08986 2.08414 2.08645 2.08702 2.86225 2.08573 2.08633 2.07757 2.05727 1.91784 1.89728 1.95675 1.89039 1.88743 1.91309 1.95846 1.97228 1.85094 1.95736 1.84649 1.86789 1.91025 1.92814 1.90376 1.92857 1.90619 1.88651 2.08718 2.03426 2.13965 2.01014 1.96799 1.98882 2.08381 1.84702 1.82003 1.84614 1.86205 2.07077 2.03064 2.15612 1.98067 1.99805 1.88103 1.71787 1.97929 2.02022 1.93975 1.91679 2.05193 2.15689 2.07384 1.92943 2.13411 2.13449 2.02449 2.02921 1.99931 1.89098 1.90525 1.91939 1.87642 1.86819 1.98654 1.91534 1.91239 1.90085 1.89038 1.85348 2.00659 1.86517 1.91248 1.90488 1.91170 1.85671 1.93276 1.90473 1.93842 1.91485 1.91301 1.85855 1.97332 1.91935 1.91072 1.91613 1.90024 1.83915 1.98666 1.89525 1.87401 1.84060 1.91106 1.95802 1.81206 1.95838 1.93326 1.95485 1.93806 1.86868 2.17166 2.07290 2.03840 1.84045 1.90653 1.93703 1.95143 1.95842 1.87052 1.93616 1.93800 1.94725 1.87067 1.87725 1.89156 1.95275 1.95662 1.91743 1.88020 1.88297 1.87046 2.16189 1.92021 2.20106 1.92229 1.92218 1.91538 1.87151 1.91666 1.91540 -1.72828 2.51066 0.38988 0.00368 -3.13096 -0.79652 -3.03065 1.21152 -2.86250 1.18655 -0.85446 1.30292 -0.93121 -2.97222 -2.88517 0.29181 -0.81494 2.36204 1.25706 -1.84914 3.11752 0.96780 -1.06090 1.03429 -1.11543 3.13906 -1.02138 3.11209 1.08339 -2.94043 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0.00076 0.00070 -0.00179 -0.00196 -0.00169 -0.00210 -0.00227 -0.00200 -0.00174 -0.00191 -0.00164 0.00033 -0.00033 -0.00044 -0.00008 -0.00074 -0.00084 -0.00021 -0.00087 -0.00098 -0.00107 -0.00096 -0.00117 -0.00110 -0.00099 -0.00121 -0.00077 -0.00066 -0.00087 0.00048 0.00020 0.00018 -0.00010 0.00031 0.00061 0.00039 0.00068 0.00072 0.00101 -0.00080 -0.00022 -0.00108 -0.00050 0.00013 0.00064 0.00094 0.00074 0.00125 0.00155 0.00102 0.00152 0.00183 0.00030 0.00016 0.00018 -0.00013 -0.00027 -0.00025 0.00001 -0.00013 -0.00011 0.00086 0.00052 0.00071 0.00037 -0.00120 -0.00176 -0.00217 -0.00133 -0.00189 -0.00230 -0.00114 -0.00170 -0.00211 -0.00127 -0.00127 -0.00107 -0.00198 -0.00198 -0.00178 -0.00192 -0.00193 -0.00172 -0.00150 -0.00192 -0.00158 -0.00112 -0.00155 -0.00120 -0.00148 -0.00191 -0.00157 -0.00174 -0.00194 -0.00182 -0.00118 -0.00138 -0.00126 -0.00124 -0.00144 -0.00132 0.00021 -0.00002 -0.00010 -0.00033 0.00118 0.00192 0.00221 0.00113 0.00187 0.00216 0.00115 0.00189 0.00218 0.00215 0.00218 0.00189 0.00269 0.00272 0.00243 0.00201 0.00203 0.00174 0.00077 0.00099 0.00097 0.00119 0.00112 0.00133 0.00184 0.00212 0.00187 0.00188 0.00215 0.00190 0.00181 0.00208 0.00183 -0.00108 -0.00120 -0.00096 -0.00117 -0.00129 -0.00104 -0.00109 -0.00121 -0.00097 0.00077 0.00087 0.00076 -0.00030 -0.00020 -0.00031 3.48079 3.51574 2.82062 2.64603 2.36620 2.97820 2.91034 2.95798 2.94864 2.95593 2.94448 2.10697 2.91314 2.92250 2.09748 2.96057 2.84896 2.89121 2.07210 2.94880 2.93521 2.10953 2.86078 2.88940 2.07204 2.92106 2.94216 2.93102 2.57030 2.92839 2.08849 2.09024 2.93283 2.09084 2.09067 2.09150 2.09273 2.09595 2.09247 2.85314 2.09522 2.10417 2.93924 2.09111 2.96238 2.08599 2.09076 2.07949 2.08653 2.08560 2.08758 2.08729 2.08967 2.08403 2.08629 2.08695 2.86241 2.08565 2.08621 2.07748 2.05765 1.91775 1.89733 1.95745 1.89041 1.88735 1.91247 1.95849 1.97235 1.85100 1.95759 1.84614 1.86778 1.91054 1.92768 1.90420 1.92853 1.90592 1.88656 2.08712 2.03403 2.13943 2.01024 1.96824 1.98888 2.08350 1.84756 1.81973 1.84647 1.86179 2.07100 2.03029 2.15560 1.98080 1.99831 1.88104 1.71739 1.97955 2.01996 1.94025 1.91667 2.05188 2.15689 2.07390 1.92982 2.13387 2.13397 2.02460 2.02944 1.99949 1.89102 1.90508 1.91910 1.87660 1.86825 1.98726 1.91561 1.91227 1.90044 1.89014 1.85319 2.00662 1.86565 1.91193 1.90503 1.91128 1.85708 1.93350 1.90451 1.93835 1.91460 1.91281 1.85853 1.97325 1.91968 1.91043 1.91590 1.90036 1.83932 1.98698 1.89502 1.87386 1.84010 1.91115 1.95851 1.81204 1.95823 1.93333 1.95504 1.93794 1.86870 2.17167 2.07265 2.03864 1.84021 1.90662 1.93697 1.95128 1.95858 1.87071 1.93591 1.93831 1.94727 1.87067 1.87707 1.89165 1.95255 1.95680 1.91753 1.88005 1.88308 1.87042 2.16172 1.92032 2.20113 1.92214 1.92199 1.91522 1.87160 1.91681 1.91568 -1.73130 2.50823 0.38707 0.00478 -3.13090 -0.79636 -3.03091 1.21132 -2.86235 1.18629 -0.85468 1.30338 -0.93117 -2.97213 -2.88558 0.29109 -0.81532 2.36135 1.25591 -1.85060 3.11707 0.96758 -1.06111 1.03391 -1.11558 3.13891 -1.02133 3.11237 1.08367 -2.93906 -0.86070 1.25180 -0.82176 1.25659 -2.91409 1.23539 -2.96944 -0.85694 -3.11058 1.04540 -1.02591 -0.86825 -2.99545 1.21643 1.16197 -0.96523 -3.03653 3.11429 0.97902 -1.04946 0.87927 -1.25599 2.99871 -1.13786 3.01006 0.98157 0.99372 -3.12493 -1.02804 3.12041 -0.99824 1.09865 -1.08990 1.07464 -3.11166 -0.73478 -2.88326 1.38691 -2.85134 1.28336 -0.72965 1.34724 -0.80124 -2.81426 -0.03252 -2.52667 2.51809 0.02395 0.34584 -2.82911 1.55921 -1.61574 -2.21245 0.89578 0.08858 2.53853 -2.43637 0.01358 -1.06192 3.11730 1.09377 2.92058 0.81662 -1.20690 0.96047 -1.14349 3.11617 -2.83716 1.33149 -0.75580 -0.59272 -2.70726 1.48864 1.35634 -0.75819 -2.84548 -0.10708 -2.56487 2.44268 -0.01511 0.23788 -1.87933 2.39852 -0.99531 -3.11252 1.16533 2.74338 0.62617 -1.37916 0.99657 -1.11306 3.12658 2.89819 0.78856 -1.25499 -1.18285 2.99071 0.94716 -2.81095 -0.73570 1.37473 1.47486 -2.73307 -0.62264 -0.73919 1.33606 -2.83669 -1.08994 1.02438 3.10223 1.03299 -3.13588 -1.05804 -2.99206 -0.87774 1.20010 -0.01222 -3.13047 -3.11832 0.04662 -0.75879 1.33683 -2.91977 1.37552 -2.81205 -0.78546 -2.87946 -0.78384 1.24274 -0.95122 1.15243 -3.09609 1.19238 -2.98717 -0.95250 -3.08290 -0.97926 1.05541 0.24034 -2.92419 2.39092 -0.77361 -1.88701 1.23165 2.52784 0.42831 -1.63062 0.39230 -1.70723 2.51702 -1.68691 2.49674 0.43781 0.12170 2.19161 -1.98898 2.23837 -1.97490 0.12770 -1.95651 0.11340 2.21600 1.01389 -1.04662 3.12598 -2.12163 2.10105 -0.00954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000030 0.007973 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763364e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 23 24 24 24 25 26 26 26 13 13 19 25 25 6 12 14 23 7 15 27 9 18 28 10 12 13 29 11 20 30 13 16 31 17 19 24 21 16 32 33 17 34 35 36 37 38 39 21 40 41 22 42 22 43 44 45 46 47 48 49 50 51 52 53 26 54 55 56 1.842 1.8604 1.4927 1.4 1.2521 1.5758 1.5401 1.5654 1.5603 1.5642 1.5583 1.1149 1.5415 1.5465 1.1099 1.5669 1.5076 1.5298 1.0965 1.5605 1.5532 1.1161 1.5137 1.5289 1.0965 1.5457 1.5569 1.551 1.3602 1.5496 1.1052 1.1062 1.5519 1.1065 1.1064 1.1068 1.1074 1.1091 1.1074 1.5098 1.1088 1.1135 1.5553 1.1066 1.5677 1.104 1.1064 1.1005 1.1042 1.1037 1.1047 1.1046 1.1059 1.1029 1.1041 1.1044 1.5146 1.1037 1.104 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0 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 19 6 6 6 12 12 14 5 5 5 7 7 15 6 6 6 9 9 18 10 10 12 12 13 7 7 7 11 11 20 8 8 13 13 16 9 9 9 17 17 19 5 5 8 1 1 1 2 2 5 5 5 16 16 32 6 6 6 17 17 34 10 10 10 14 14 36 11 11 11 15 15 38 7 7 7 21 21 40 3 3 3 11 11 22 9 9 9 22 22 43 12 12 18 19 19 19 20 20 46 5 5 5 48 48 49 11 11 11 51 51 52 3 3 4 25 25 25 54 54 55 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 12 14 23 14 23 23 7 15 27 15 27 27 9 18 28 18 28 28 12 29 13 29 29 11 20 30 20 30 30 16 31 16 31 31 17 19 24 19 24 24 8 21 21 2 8 10 8 10 16 32 33 32 33 33 17 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 21 40 41 40 41 41 11 22 42 22 42 42 22 43 44 43 44 44 18 45 45 20 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 4 26 26 54 55 56 55 56 56 117.8727 109.8841 108.7063 112.1137 108.3112 108.1417 109.6122 112.2113 113.0035 106.051 112.1482 105.7964 107.022 109.4493 110.474 109.0775 110.4992 109.2168 108.0892 119.5868 116.5547 122.5927 115.1725 112.7574 113.9512 119.3937 105.8267 104.2799 105.7763 106.6873 118.6466 116.3473 123.5366 113.484 114.4801 107.7753 98.4265 113.4052 115.7503 111.1395 109.824 117.5667 123.5808 118.8223 110.5481 122.2754 122.2971 115.995 116.265 114.5523 108.3452 109.163 109.9731 107.511 107.0396 113.8202 109.7411 109.5721 108.9108 108.3106 106.1969 114.969 106.8666 109.5771 109.1416 109.5322 106.3819 110.7392 109.1331 111.0632 109.7128 109.6075 106.4873 113.063 109.9708 109.4764 109.7863 108.8757 105.3756 113.8271 108.5898 107.3731 105.4589 109.4958 112.1862 103.8235 112.2068 110.7676 112.0046 111.0427 107.0674 124.4268 118.7685 116.7918 105.4501 109.2359 110.9835 111.809 112.2089 107.1729 110.9337 111.0392 111.5692 107.1816 107.5585 108.3786 111.8843 112.106 109.8609 107.7273 107.8863 107.1697 123.867 110.0202 126.1114 110.1389 110.1331 109.7435 107.2294 109.8165 109.7444 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 19 19 12 12 12 14 14 14 23 23 23 6 6 14 14 23 23 6 6 6 12 12 12 23 23 23 6 6 6 12 12 12 14 14 14 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 18 18 18 28 28 28 6 6 6 9 9 9 28 28 28 12 12 29 29 10 10 13 13 29 29 12 12 29 29 7 7 7 20 20 20 30 30 30 7 7 7 11 11 11 30 30 30 16 16 31 31 8 8 8 13 13 13 31 31 31 9 9 9 19 19 19 24 24 24 9 9 9 17 17 17 24 24 24 9 9 9 17 17 17 19 19 19 5 5 8 8 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 40 40 41 41 3 3 3 11 11 11 42 42 42 9 9 9 43 43 43 44 44 44 3 3 3 4 4 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 19 19 19 25 25 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 11 22 42 4 26 7 15 27 7 15 27 7 15 27 8 21 8 21 8 21 16 32 33 16 32 33 16 32 33 48 49 50 48 49 50 48 49 50 9 18 28 9 18 28 9 18 28 17 34 35 17 34 35 17 34 35 11 20 30 11 20 30 11 20 30 21 40 41 21 40 41 21 40 41 16 31 16 31 5 21 5 21 5 21 1 2 1 2 17 19 24 17 19 24 17 19 24 22 43 44 22 43 44 22 43 44 1 2 1 2 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 3 22 42 3 22 42 3 22 42 51 52 53 51 52 53 51 52 53 18 45 18 45 10 36 37 10 36 37 10 36 37 11 38 39 11 38 39 11 38 39 12 45 12 45 12 45 20 46 47 20 46 47 20 46 47 19 46 47 19 46 47 19 46 47 54 55 56 54 55 -99.0233 143.8504 22.3384 0.2107 -179.3909 -45.637 -173.6437 69.4152 -164.0091 67.9842 -48.9569 74.6521 -53.3546 -170.2957 -165.3082 16.7194 -46.6925 135.3352 72.0245 -105.9479 178.6205 55.4506 -60.7851 59.2604 -63.9094 179.8548 -58.5207 178.3094 62.0737 -168.4741 -49.3955 71.6225 -47.1775 71.9011 -167.0809 70.7094 -170.212 -49.194 -178.2511 59.8601 -58.8137 -49.7931 -171.6819 69.6443 66.5418 -55.347 -174.0208 178.5383 56.2063 -60.0328 50.4987 -71.8332 171.9277 -65.095 172.5731 56.334 56.9171 -179.0263 -58.8773 178.7908 -57.1525 62.9965 -62.4345 61.6221 -178.2288 -42.0386 -165.1441 79.5312 -163.3067 73.5878 -41.7369 77.2352 -45.8703 -161.195 -1.891 -144.7789 144.2658 1.3779 19.7972 -162.1309 89.3139 -92.6142 -126.8052 51.2667 5.121 145.4597 -139.5323 0.8064 -60.8511 178.5716 62.6149 167.2948 46.7174 -69.2393 54.9728 -65.6046 178.4387 -162.5747 76.2794 -43.3144 -33.9531 -155.099 85.3072 77.7122 -43.4337 -163.0275 -6.1841 -146.9861 139.915 -0.8869 13.6983 -107.5769 137.5492 -56.9509 -178.226 66.9001 157.2494 35.9743 -78.8996 57.1721 -63.7005 179.2011 166.1673 45.2947 -71.8037 -67.662 171.4654 54.367 -160.9701 -42.0425 78.8568 84.5675 -156.505 -35.6057 -42.2672 76.6603 -162.4404 -62.3489 58.8039 177.8489 59.2536 -179.5936 -60.5486 -171.3615 -50.2087 68.8363 -0.7124 -179.3617 -178.6607 2.69 -43.5426 76.4848 -167.4174 78.7472 -161.2255 -45.1276 -165.0465 -45.0191 71.0787 -54.6241 65.9043 -177.5015 68.1639 -171.3077 -54.7135 -176.7519 -56.2235 60.3706 13.7261 -167.6003 136.9336 -44.3927 -108.1815 70.4921 144.729 24.4192 -93.5345 22.3695 -97.9403 144.106 -96.7565 142.9337 24.98 7.0347 125.6389 -113.9052 128.3161 -113.0796 7.3762 -112.0374 6.5669 127.0227 58.0474 -60.0167 179.062 -121.5431 120.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.1401999999997 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189156 0.0768867 0.0730429 -10.00078 -9.94846 -9.92365 -9.92107 -9.91058 -9.90345 -9.90341 -9.90191 -9.89943 -9.89452 -9.89441 -9.89413 -9.89087 -9.89028 -9.88919 -9.88842 -9.88753 -9.88161 -9.87905 -9.87762 -9.87729 -9.18840 -9.18220 -7.01405 -7.00791 -7.00000 -6.99962 -6.99389 -6.99343 -1.02327 -0.94158 -0.87473 -0.79495 -0.78165 -0.76404 -0.75413 -0.72038 -0.71336 -0.69678 -0.68446 -0.67151 -0.64856 -0.63146 -0.61580 -0.60808 -0.58443 -0.55796 -0.54863 -0.53383 -0.51779 -0.50237 -0.49618 -0.48408 -0.47693 -0.46533 -0.44975 -0.44126 -0.44034 -0.43038 -0.42674 -0.41406 -0.41014 -0.40175 -0.39598 -0.39049 -0.38956 -0.38323 -0.37557 -0.37109 -0.36772 -0.36241 -0.35803 -0.35340 -0.34834 -0.34183 -0.33882 -0.33369 -0.32899 -0.32592 -0.32321 -0.31817 -0.31077 -0.30928 -0.30642 -0.29664 -0.29589 -0.29121 -0.28450 -0.28124 -0.27551 -0.27339 -0.27165 -0.26348 -0.25702 -0.25534 -0.25117 -0.23744 -0.23541 -0.22818 -0.22087 -0.20014 -0.03325 -0.02423 0.00695 0.01971 0.05383 0.07088 0.07499 0.07934 0.08581 0.08761 0.09590 0.09991 0.10193 0.10683 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-0.04813 0.03275 -0.06981 0.08490 -0.22312 0.35937 0.08896 0.00865 -0.73018 0.75871 0.00132 0.04232 0.00909 -0.07555 -0.10940 -0.06715 -0.07381 0.01227 0.11812 -0.16091 -0.30732 -0.13237 -0.19663 0.41300 -0.05661 0.19931 0.00133 -0.12945 0.04709 -0.28802 0.09382 0.25702 0.00188 -0.03719 0.00977 -0.02425 -0.04652 0.01466 0.02961 -0.02778 0.00439 -0.01675 -0.03915 0.01966 -0.00017 -0.00016 0.00003 -0.00029 0.00019 -0.00016 0.00067 -0.00012 0.00384 0.01119 -0.00159 -0.00135 -0.00016 0.00197 -0.00003 -0.00029 0.00735 -0.00171 -0.00179 0.00155 0.00077 -0.00096 -0.00063 -0.00033 0.00049 0.00036 -0.00102 -0.00173 -0.00018 0.00016 0.00356 0.00013 0.00013 -0.00002 0.00000 0.00000 -0.00031 0.00049 0.00016 0.00001 0.00000 0.00002 0.00002 0.00003 0.00330 -0.00005 0.00001 0.00000 0.00014 0.00008 0.00000 0.00004 0.00007 0.00004 0.00005 0.00001 0.00004 0.00000 -0.00025 -0.00013 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.01069 0.01452 -0.00009 -0.00021 0.00007 -0.00004 -0.00001 -0.00056 -0.00145 0.00219 0.00568 0.00129 0.00379 0.01005 -0.00167 -0.00535 -0.00132 0.01000 -0.00628 0.02318 0.01398 -0.00104 -0.01369 0.01635 -0.00750 -0.00179 -0.01544 -0.01315 0.00952 0.00269 -0.00056 -0.00625 0.00287 -0.00090 0.03031 0.01733 0.00992 -0.02299 -0.02482 -0.00266 0.03123 0.12927 0.10095 0.04374 -0.05800 0.01142 -0.01614 0.00245 -0.02384 -0.02825 -0.06042 0.03097 0.00013 0.03169 -0.00975 -0.01299 0.00634 -0.01014 0.01952 -0.00398 -0.03773 -0.00822 0.00952 0.00603 -0.00551 -0.00178 -0.00142 0.00511 0.00249 0.00648 0.00195 -0.00113 0.00548 -0.00381 0.00618 0.00496 -0.38184 -0.00209 -0.13821 0.20346 0.05215 -0.18269 -0.28079 -0.24308 -0.25757 -0.26181 -0.07903 0.03363 -0.01278 -0.26404 0.21733 -0.04523 -0.05982 0.31930 -0.13830 -0.06317 0.55669 -0.01040 -0.28925 -0.09668 0.95990 -0.83795 -0.41189 -0.95312 -0.54247 -0.14631 -0.19877 0.50236 0.07780 -0.01477 0.11826 0.50040 -0.08052 0.40629 0.27970 0.02688 -0.28375 -0.14841 0.01889 -0.09059 0.29449 -0.18294 0.33635 -0.20666 -0.02614 0.19472 0.04467 -0.73708 -0.15261 0.21953 -0.41555 -0.04683 -0.22730 -0.02991 0.24962 0.14924 -0.25297 0.26466 -0.00153 0.06079 -0.01406 0.03337 -0.07400 -0.11378 -0.05080 -0.04751 0.09409 -0.02964 -0.31655 -0.08634 0.07535 0.05026 -0.11317 -0.00532 -0.05251 0.30652 -0.46153 -0.06306 0.01699 -0.05790 -0.06000 0.00244 -0.14187 -0.04316 -0.02173 -0.02004 -0.08198 0.07481 -0.08220 -0.09308 -0.03284 0.12317 0.00623 -0.01442 -0.15401 0.02755 0.07635 0.07352 0.04185 0.03197 -0.25439 -0.41235 0.37130 -0.29767 0.02070 -0.05871 -0.12635 -0.06845 0.10224 0.08872 -0.00689 0.06099 -0.29310 0.34679 -0.04585 -0.01328 0.11469 -0.05245 0.32395 0.06875 0.08991 0.00345 0.28891 0.22676 0.00195 -0.14282 -0.56911 -0.66022 -0.79702 0.60144 0.42292 -0.05056 -0.82600 -0.22814 -0.31200 0.03889 -0.03818 -0.24174 0.38891 -0.07250 -0.47033 -0.06201 0.19178 0.03287 0.02658 -0.08062 0.15554 -0.10136 0.27877 -0.58256 -0.07289 -0.20776 1.23835 -1.56115 0.07590 0.03270 0.15054 -0.00780 0.08850 -0.00008 0.05172 0.00453 -0.13453 0.10209 0.23425 0.05682 0.14892 -0.42237 0.06615 -0.16974 0.03518 0.18589 0.00484 0.29831 -0.06991 -0.24694 0.09253 0.01639 0.00247 0.03675 0.09414 -0.01099 -0.04973 0.06019 -0.05452 0.08865 0.25921 -0.12213 0.00033 0.00061 -0.00030 0.00121 -0.00064 -0.00003 -0.00114 0.00033 -0.01408 -0.06475 -0.00005 -0.00093 -0.00025 -0.02495 0.00399 0.01393 -0.12152 0.00982 0.00301 -0.00976 -0.00208 0.00612 0.00156 0.00205 -0.00518 0.00000 0.00676 0.00706 0.00100 -0.00087 -0.03851 0.01212 -0.00024 0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 -2.0722 0.2905 -2.4600 3.2295 -180.0209 -167.0221 -172.0454 10.8627 1.6060 -4.1617 -6.9914 6.0074 0.9841 10.8627 1.6060 -4.1617 -433.9968 -23.6122 -14.4714 -69.7520 42.0674 -77.8314 -67.5649 -15.3962 -13.4279 29.4116 -15735.1524 -2016.7973 -1047.7610 404.9562 -152.9800 332.6277 -85.9121 -145.2166 -81.1270 -2912.7547 -2866.9381 -523.5798 -136.1982 -26.6509 146.4849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.1401999999997 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773606 0.0730768 0.0705592 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= 307 308 309 309 309 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 123890 LenC2= 20941 LenP2D= 64059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.63D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 305 305 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1924.73934615845 -1923.44698407167 1.292362086789 -1925.20560370201 -1.758619630349 -1925.24555975474 -0.039956052722 -1925.31227589970 -0.066716144964 -1925.32926717817 -0.016991278466 -1925.33038986699 -0.001122688827 -1925.33050218073 -0.000112313735 -1925.33051279237 -0.000010611644 -1925.33034521697 0.000167575402 -1925.33035717887 -0.000011961898 -1925.33035659627 0.000000582600 -1925.33035741012 -0.000000813848 -1925.33035744190 -0.000000031780 -1925.33035744422 -0.000000002323 -1925.33035744452 -0.000000000303 -1925.33035744455 -0.000000000023 -1925.33035744460 -0.000000000051 -1925.33035744 18 1.918871890024e+03 -1.021556047822e+04 3.526542941362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15257571e-01 1.14292181e-01 -9.67833103e-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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019132798 -0.011692033 0.051616767 0.047508825 -0.017477213 -0.016324834 -0.010210003 -0.007582905 -0.011758128 0.021650986 0.034547810 0.055335790 -0.004968306 -0.003815090 0.007763054 0.003119709 0.000545402 -0.002976318 0.000034044 -0.004453891 0.005646217 -0.002371628 -0.005819851 -0.014319323 -0.001980735 0.003484234 -0.004384166 0.007458549 0.009182315 -0.003678137 -0.001280228 -0.005693737 0.016195121 0.003932363 0.014269519 0.002122793 -0.013520005 0.023953845 -0.033897813 -0.004695574 0.002105129 0.008202807 0.000951149 0.006448443 0.002142738 -0.000348686 0.011415968 0.005643857 -0.004952809 0.008768204 0.002458300 -0.006961229 -0.002306024 -0.002118807 0.001454174 -0.002612086 -0.004337819 0.004878483 -0.006304471 -0.001795286 -0.006555876 -0.015121686 -0.001352378 -0.002835240 -0.009106284 -0.000027298 0.000805659 0.003616276 -0.002856757 0.001510766 -0.003438730 -0.004990741 -0.020044983 -0.022617067 -0.039789488 -0.016357479 0.011786459 -0.004528860 -0.000316040 0.000319071 -0.003751236 0.000614165 -0.003958985 0.004497807 0.005178248 0.000129514 0.005972885 -0.001345417 0.003304238 -0.003779561 0.000908360 -0.006481084 0.001942243 -0.000621562 -0.000437245 -0.002488533 0.001702202 0.000136243 -0.001816274 -0.001225977 -0.001457973 0.002461659 -0.001362348 -0.000148172 -0.000080441 0.001113928 -0.002566413 -0.000063795 -0.000715856 0.000852737 -0.001614945 0.000578322 -0.003560003 0.001022003 0.002561872 -0.000590794 -0.000702398 0.000237015 -0.000801867 0.000124845 -0.002220949 -0.000090112 0.000892122 0.004241681 0.000112725 0.000184324 0.001347000 -0.002699325 0.000099981 0.000557346 0.001613643 -0.002495730 0.007720612 -0.001827629 -0.001450014 0.000348918 0.001870256 0.002129641 -0.000066863 -0.001389753 0.002033071 0.005348693 0.000920215 -0.002627293 -0.002032840 -0.002815621 -0.004120787 -0.001214941 0.006313206 0.000745963 0.002409918 0.002243866 -0.002134159 -0.002172462 -0.002950360 -0.003898245 -0.002686836 0.005180168 0.000785012 0.000446456 -0.002831243 0.000569411 0.002453130 -0.000817924 -0.001731313 0.001125095 0.000346087 0.001302469 0.055335790 0.010503789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1925.35530281089 -1925.35561424288 -0.000311431991 -1925.35561523182 -0.000000988933 -1925.35635758348 -0.000742351669 -1925.35636180612 -0.000004222634 -1925.35636110898 0.000000697134 -1925.35636891254 -0.000007803553 -1925.35636941163 -0.000000499092 -1925.35636943098 -0.000000019346 -1925.35636943180 -0.000000000822 -1925.35636943196 -0.000000000166 -1925.35636943200 -0.000000000035 -1925.35636943 12 1.917563531642e+03 -1.009814102574e+04 3.468529624723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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 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22.639389 22.663552 22.677660 22.689543 22.696473 22.708886 22.716244 22.746371 22.757707 22.778104 22.788139 41.533474 41.550730 217.592201 217.706325 137.016903 137.016939 29.115279 29.117130 15.958170 15.959741 15.958203 15.956929 15.955563 15.958493 15.957711 15.954526 15.957507 15.954845 15.957847 15.957045 15.956311 15.954812 15.956007 15.957142 15.957378 15.956574 15.956724 15.956667 15.955605 15.955733 21.398277 21.398217 20.478970 20.479009 20.497207 20.498224 20.497195 20.498071 2.486321 2.803272 1.730060 1.344066 1.732361 2.231068 2.861789 1.442528 1.505123 1.465650 1.504123 1.483876 1.449323 1.556644 1.371480 1.373101 1.445456 1.461212 1.404129 1.586099 1.671077 1.405751 1.619368 1.269245 1.272597 1.410543 1.195021 1.427514 1.469649 1.215524 1.171252 1.090458 1.145790 1.487504 1.262143 1.394707 1.174299 1.089806 1.243431 1.498695 1.175249 1.262218 1.165988 1.266358 1.371102 1.403197 1.156500 1.173878 1.302000 1.342997 1.368292 1.582040 1.476074 1.304593 1.653787 1.437760 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57.410732 57.417542 57.408012 57.407916 57.402362 57.413605 57.398892 57.392021 57.397196 57.404410 57.397962 57.396746 57.393337 57.391486 57.393611 57.376069 57.388202 57.398493 57.396262 57.393714 57.402860 105.845734 105.843689 561.790491 561.917328 1.917563531642D+03 PT10866.900S 2018-01-28T09:16:42.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74382 1.22403 0.97441 1.01006 1.08777 0.92557 1.80187 1.80181 1.78527 0.22682 0.22701 0.22828 0.91807 0.91593 0.70671 0.89540 0.91563 0.55333 0.74382 1.22403 0.97435 1.01041 1.08636 0.90586 1.78625 1.80037 1.80226 0.22838 0.22734 0.22706 0.71713 0.89560 0.92051 0.56025 0.88631 0.91968 1.13235 0.85929 0.94659 0.89866 1.11712 1.10732 1.22041 0.31337 0.26107 0.40598 1.13244 0.85923 0.97158 0.84059 1.17574 1.18286 1.05705 0.35938 0.37869 0.25762 1.17431 0.81374 0.71418 0.63123 0.86922 0.86471 0.85783 -0.02590 -0.08479 -0.08256 1.17433 0.81395 0.71610 0.61080 0.86125 0.86908 0.88165 0.00838 0.06791 0.09906 1.17428 0.81391 0.71690 0.60214 0.86842 0.86619 0.89426 0.04557 0.05227 0.11705 1.17420 0.81405 0.72661 0.57664 0.88603 0.89177 0.88733 0.08310 0.11863 0.16786 1.17433 0.81390 0.71591 0.62987 0.87661 0.85166 0.88916 0.07611 0.02797 0.11168 1.17425 0.81418 0.73009 0.51053 0.92046 0.82960 0.89417 0.12585 -0.03302 0.11663 1.17434 0.81384 0.72239 0.50564 0.84886 0.87367 0.86635 -0.05733 -0.02948 -0.14629 1.17434 0.81383 0.74918 0.38791 0.87652 0.93007 0.79548 -0.19024 -0.21642 0.17719 1.17424 0.81399 0.71857 0.77610 0.82774 0.96720 0.82376 0.15004 0.18495 0.09090 1.17426 0.81408 0.71794 0.66681 0.86816 0.90816 0.89247 0.11940 0.22728 0.19516 1.17424 0.81408 0.71562 0.67036 0.87083 0.88558 0.91797 0.09519 0.17977 0.22462 1.17424 0.81418 0.72089 0.64194 0.87843 0.88762 0.91228 0.10580 0.15990 0.16351 1.17426 0.81407 0.71860 0.66952 0.87784 0.90584 0.88860 0.11428 0.21136 0.17434 1.17423 0.81411 0.72031 0.67933 0.87895 0.89574 0.91526 0.05580 0.16101 0.22736 1.17448 0.81386 0.74306 0.61151 0.76516 0.85587 0.91913 0.02512 0.03370 0.20844 1.17425 0.81416 0.72037 0.64254 0.85475 0.90747 0.91167 0.08027 0.21968 0.23676 1.17435 0.81395 0.74172 0.59292 0.90533 0.93778 0.77650 0.15260 0.10986 0.25455 1.17426 0.81415 0.72148 0.63803 0.89036 0.87178 0.91182 0.13697 0.13854 0.18850 1.17420 0.81415 0.72220 0.73462 0.92818 0.91234 0.88827 0.25740 0.22767 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74385 1.22400 0.97475 1.01049 1.09013 0.93138 1.80051 1.80240 1.78420 0.22738 0.22735 0.22893 0.89546 0.91859 0.68531 0.90546 0.95401 0.60608 0.74385 1.22400 0.97460 1.01096 1.08907 0.90960 1.78511 1.79981 1.80224 0.22903 0.22777 0.22745 0.69526 0.88358 0.91580 0.60474 0.90632 0.94914 1.13240 0.85926 0.94884 0.91168 1.08942 1.14367 1.18323 0.30175 0.34225 0.36213 1.13254 0.85916 0.97523 0.86248 1.20009 1.12023 1.05548 0.39087 0.40575 0.25021 1.17436 0.81375 0.71320 0.64980 0.86223 0.85694 0.85100 -0.03036 -0.07073 -0.07054 1.17435 0.81397 0.71588 0.62957 0.85271 0.86246 0.88910 -0.00009 0.04939 0.09311 1.17430 0.81392 0.71636 0.61326 0.86306 0.86062 0.89867 0.04767 0.04736 0.14703 1.17426 0.81406 0.72984 0.59263 0.88976 0.87927 0.87299 0.09421 0.13478 0.14574 1.17434 0.81391 0.71584 0.62689 0.87119 0.85001 0.89322 0.05819 0.03549 0.09440 1.17430 0.81417 0.73381 0.52449 0.92040 0.82730 0.87865 0.13803 -0.04726 0.11769 1.17436 0.81386 0.72124 0.51932 0.84917 0.86946 0.85850 -0.05575 -0.03666 -0.10644 1.17439 0.81387 0.74852 0.41798 0.86469 0.92392 0.78825 -0.19536 -0.22096 0.19568 1.17458 0.81389 0.71710 0.85303 0.76483 0.94348 0.76855 0.15327 0.15649 0.08064 1.17429 0.81409 0.71882 0.67118 0.85951 0.90462 0.89476 0.11024 0.21531 0.20624 1.17426 0.81410 0.71630 0.67516 0.86099 0.88435 0.91883 0.09539 0.18239 0.22516 1.17427 0.81418 0.72200 0.65191 0.86722 0.87665 0.92341 0.09304 0.15581 0.15751 1.17429 0.81410 0.71936 0.66828 0.86908 0.89667 0.89512 0.11521 0.17539 0.18484 1.17425 0.81412 0.72039 0.68161 0.87097 0.89481 0.91527 0.05223 0.16095 0.21845 1.17449 0.81385 0.73961 0.62408 0.73665 0.83904 0.95409 0.00695 0.03876 0.20053 1.17428 0.81418 0.71979 0.64623 0.84431 0.90213 0.91158 0.08437 0.20055 0.24343 1.17440 0.81397 0.74251 0.61128 0.90263 0.93200 0.76010 0.13723 0.10570 0.26170 1.17428 0.81418 0.72099 0.64080 0.88118 0.86825 0.91140 0.14037 0.14566 0.18581 1.17424 0.81418 0.72115 0.74402 0.92375 0.90556 0.87752 0.25868 0.23171 0.18781 1.17421 0.81424 0.72050 0.73085 0.92568 0.91839 0.87244 0.23601 0.25370 0.16516 1.17469 0.81403 0.81246 0.22920 0.85018 0.75496 0.81768 0.07292 0.12445 0.07669 1.17417 0.81431 0.72660 0.71636 0.87753 0.92607 0.94045 0.16757 0.20343 0.21451 0.51403 0.28279 0.51823 0.23580 0.51146 0.20583 0.51541 0.27832 0.51267 0.22065 0.51342 0.24133 0.51648 0.25952 0.51797 0.25715 0.51689 0.27160 0.51414 0.27463 0.51011 0.26815 0.51323 0.27540 0.51447 0.27223 0.51300 0.26569 0.50934 0.26970 0.51290 0.21542 0.51687 0.26777 0.51577 0.25342 0.51534 0.26167 0.51185 0.25109 0.51567 0.26331 0.51363 0.25102 0.51251 0.26086 0.51238 0.26373 0.51424 0.26335 0.51343 0.25638 0.51030 0.26240 0.50339 0.24848 0.50352 0.25195 0.50572 0.24911 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.010289 0.021668 -0.274636 -0.252025 0.250354 -0.080463 -0.182248 -0.327533 -0.133474 -0.081572 0.392939 0.489020 -0.425853 -0.569068 -0.546929 -0.435995 -0.512327 -0.503043 -0.128041 -0.540846 -0.441508 -0.482931 -0.838622 -0.811166 0.272755 -0.761007 0.203176 0.245970 0.282710 0.206266 0.266688 0.245252 0.224001 0.224873 0.211511 0.211231 0.221744 0.211363 0.213301 0.221311 0.220960 0.271673 0.215365 0.230812 0.222986 0.237062 0.221012 0.235348 0.226628 0.223886 0.222408 0.230192 0.227296 0.248125 0.244527 0.245166 0.00000 -8.18278732e-01 3.50767990e-01 -1.34024810e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0799 0.8916 -3.4066 4.0897 -182.4044 -163.8376 -178.2414 9.8548 -0.2660 -1.8556 -7.5766 10.9902 -3.4136 9.8548 -0.2660 -1.8556 -448.9823 -10.6730 -67.4952 -82.7932 61.3100 -112.6151 -55.4608 -14.4395 -21.7842 24.4444 -16384.5439 -1960.5049 -1343.1344 379.4477 -422.5800 300.2246 -82.7282 -205.4554 -96.0195 -2948.0367 -3174.5125 -559.3607 -67.3545 -89.3185 160.5207 0 -1925.3563694 5.372E-9 5.029E-5 -5.6330417,8.1709494,-2.5379077,7.3268115,-0.1977666,-1.3796006 C01 [X(C22H30Cl2O2)] -0.8182787 0.350768 -1.3402481 @ -0.000045307 0.000022713 0.000018996 0.000068011 -0.000044943 0.000007284 0.000160997 -0.000036489 -0.000033732 0.000081005 0.000050383 0.000072274 -0.000021423 -0.000028612 0.000025219 -0.000000794 0.000036261 -0.000016914 -0.000032023 0.000051690 0.000016839 -0.000030706 0.000020541 0.000010501 0.000033403 0.000040864 -0.000021917 -0.000029632 -0.000011829 -0.000009527 0.000001027 -0.000043295 -0.000114641 0.000046146 -0.000012899 -0.000012519 0.000033996 -0.000018406 0.000008579 -0.000037390 0.000034582 -0.000017709 0.000113269 -0.000087919 0.000097052 0.000010378 0.000064262 -0.000058597 -0.000051044 0.000086211 -0.000027902 0.000008680 -0.000030308 0.000009219 0.000065880 0.000028949 0.000108663 -0.000005221 -0.000099650 0.000060435 -0.000033434 -0.000020328 0.000007801 -0.000028321 -0.000023025 -0.000217683 0.000025332 0.000083850 -0.000050108 -0.000103536 -0.000031768 -0.000074434 -0.000195905 -0.000072596 0.000015856 -0.000092595 0.000103268 -0.000047515 -0.000019610 -0.000031493 0.000045942 -0.000032696 -0.000035476 -0.000024405 0.000022422 0.000044051 -0.000016925 -0.000037682 -0.000084418 0.000102819 -0.000010557 -0.000032045 -0.000042302 0.000023675 0.000025253 -0.000032344 0.000000401 -0.000043277 -0.000011460 -0.000029893 0.000027478 0.000105096 -0.000022741 -0.000025768 -0.000030552 -0.000017944 0.000001412 0.000034456 0.000000814 -0.000076321 0.000047333 0.000006322 0.000020688 -0.000016816 0.000028505 -0.000031803 0.000006017 0.000041011 0.000010430 0.000011467 -0.000017627 0.000037187 -0.000010324 -0.000019130 0.000052450 -0.000000170 -0.000014222 0.000087493 -0.000055811 -0.000010225 0.000017090 -0.000005077 -0.000000266 0.000047163 -0.000017060 0.000052668 -0.000016686 0.000024618 0.000005839 0.000011283 0.000018921 -0.000014213 -0.000000317 0.000019807 0.000028403 0.000048540 0.000020715 0.000054636 -0.000054068 -0.000002041 -0.000053980 -0.000041917 0.000022849 0.000021265 0.000061263 0.000023395 0.000000995 -0.000025812 -0.000016251 0.000036937 0.000010694 0.000014637 0.000005958 -0.000035277 0.000029578 0.000030139 -0.000029307 -0.000001630 367.1401999999997 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247861 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.1401999999997 0 1 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2054.inp" -scrdir="/scratch/" chk=000247861-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 000247861 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 35 35 16 16 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 34.9688527 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001176 0.000178 0.100998 0.022540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.724135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2786.6914913285 336 768 336 106 106 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 56 56 56 1.00e+00 60 F C22H30Cl2O2 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 0 367.1401999999997 AuxInfo=1/0/N:26,23,24,18,21,20,22,15,16,14,17,25,7,9,6,12,10,19,8,5,11,13,1,2,4,3/E:(23,24)/CRV:5.3,12.3,16.3,25.1/rA:56ClClOO1CCCCCCCC3CCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7;s8;s9;s5s8;s1s2s8s10;s5;s6;s10s14;s11s15;s7;s3s11;s9;s12s18;s19s20;s5;s11;s3s4;s25;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773606 0.0730768 0.0705592 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= 123890 LenC2= 20941 LenP2D= 64059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.63D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 302 303 304 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1924.78870225196 -1924.56273026011 0.225971991847 -1925.14631989865 -0.583589638542 -1925.14380988187 0.002510016782 -1925.28303925223 -0.139229370363 -1925.35003739396 -0.066998141732 -1925.35498063418 -0.004943240212 -1925.35575585962 -0.000775225444 -1925.35582676707 -0.000070907452 -1925.35583459440 -0.000007827325 -1925.35630729500 -0.000472700603 -1925.35632019871 -0.000012903712 -1925.35631805767 0.000002141041 -1925.35632053396 -0.000002476290 -1925.35632062533 -0.000000091371 -1925.35632062937 -0.000000004035 -1925.35632063048 -0.000000001110 -1925.35632063044 0.000000000034 -1925.35632063046 -0.000000000017 -1925.35632063 19 1.917563585558e+03 -1.009814095489e+04 3.468529557371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 2.76D+02 5.07D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 6.62D+01 1.48D+00. 168 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 2.58D-01 4.31D-02. 168 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 1.84D-04 2.45D-03. 91 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 4.86D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 3.53D-12 8.98D-08. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 2.81D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 770 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.579 -4.066 230.067 2.905 0.667 200.422 427.288 -1.689 412.000 3.655 -8.399 399.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13575.900S 2018-01-28T10:13:32.000+01:00 -100.70489 -100.70022 -18.79965 -18.75792 -10.02844 -10.01477 -9.95164 -9.93326 -9.93130 -9.91927 -9.90970 -9.90919 -9.90911 -9.90769 -9.90061 -9.90054 -9.89958 -9.89793 -9.89745 -9.89734 -9.89522 -9.89459 -9.88910 -9.88772 -9.88609 -9.88133 -9.18372 -9.17906 -7.00979 -7.00512 -6.99580 -6.99527 -6.99119 -6.99067 -1.00149 -0.92676 -0.84899 -0.79161 -0.77284 -0.75060 -0.74287 -0.71933 -0.71134 -0.69471 -0.68355 -0.67082 -0.64713 -0.63048 -0.61622 -0.60989 -0.58702 -0.55989 -0.55087 -0.53586 -0.51889 -0.50631 -0.49535 -0.48510 -0.47767 -0.46200 -0.44652 -0.43788 -0.43588 -0.42808 -0.42197 -0.41357 -0.40805 -0.40260 -0.39395 -0.38906 -0.38713 -0.38372 -0.37545 -0.36888 -0.36454 -0.36275 -0.35743 -0.35297 -0.34711 -0.34060 -0.33934 -0.33574 -0.32876 -0.32742 -0.32028 -0.31772 -0.31598 -0.31133 -0.30388 -0.30007 -0.29873 -0.29163 -0.28855 -0.28340 -0.27662 -0.27350 -0.26903 -0.26664 -0.26071 -0.25744 -0.25367 -0.24235 -0.24174 -0.23351 -0.22403 -0.20439 -0.05409 -0.04350 -0.02527 -0.01173 0.04972 0.06648 0.06909 0.07420 0.08021 0.08392 0.09300 0.09510 0.09893 0.10272 0.10446 0.11079 0.11475 0.11618 0.12032 0.12746 0.12811 0.13209 0.13392 0.13721 0.13941 0.14341 0.14468 0.14949 0.15191 0.15451 0.15863 0.16089 0.16608 0.16827 0.17225 0.17592 0.17987 0.18757 0.18886 0.19185 0.19527 0.20014 0.20167 0.20578 0.21124 0.21581 0.22308 0.22494 0.22676 0.23303 0.23512 0.23944 0.24349 0.24942 0.25259 0.25589 0.25846 0.26127 0.26634 0.27084 0.27196 0.28183 0.29245 0.30031 0.30170 0.30413 0.31531 0.31922 0.32044 0.32543 0.33719 0.34045 0.34290 0.35360 0.35988 0.36392 0.36769 0.36999 0.37439 0.37627 0.38743 0.38936 0.39182 0.39890 0.40387 0.40443 0.41612 0.41967 0.42437 0.42849 0.43519 0.44744 0.45487 0.46342 0.46585 0.46948 0.47584 0.48784 0.49200 0.49625 0.49895 0.51045 0.51584 0.52022 0.52694 0.53970 0.54395 0.55166 0.56403 0.56930 0.57961 0.58218 0.58598 0.59863 0.60360 0.61566 0.62771 0.62944 0.64233 0.65416 0.65941 0.67642 0.69310 0.70772 0.72289 0.72884 0.73565 0.73968 0.74723 0.75357 0.77335 0.78616 0.80000 0.81799 0.83745 0.85067 0.86147 0.87944 0.88117 0.88820 0.90442 0.91021 0.91774 0.92953 0.94032 0.94273 0.95986 0.97354 0.98026 0.98760 0.99847 1.01717 1.01888 1.02284 1.03311 1.04009 1.04370 1.04855 1.06583 1.07337 1.08573 1.09234 1.10106 1.10823 1.11552 1.11786 1.12814 1.13703 1.14639 1.16017 1.17508 1.18171 1.18848 1.20333 1.20742 1.23213 1.23948 1.24720 1.26059 1.26470 1.29224 1.31693 1.33042 1.33261 1.35309 1.37593 1.40842 1.42501 1.45418 1.47270 1.50459 1.54332 1.61831 1.64737 1.68466 1.81750 5.88927 5.89720 5.90029 5.91147 5.92951 5.95281 8.70633 8.80695 22.37230 22.38249 22.47127 22.51981 22.57199 22.60053 22.60660 22.60825 22.61071 22.63054 22.63321 22.63939 22.66355 22.67766 22.68954 22.69647 22.70889 22.71625 22.74638 22.75772 22.77810 22.78813 41.53347 41.55072 217.59220 217.70633 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.010423 0.021694 -0.274557 -0.251963 0.250247 -0.081492 -0.181603 -0.327583 -0.133161 -0.081778 0.393535 0.489114 -0.425710 -0.568517 -0.546676 -0.436000 -0.512544 -0.503108 -0.128598 -0.540907 -0.441508 -0.483157 -0.838609 -0.811252 0.272727 -0.761017 0.203369 0.245734 0.282744 0.206140 0.266747 0.245137 0.223886 0.224863 0.211495 0.211221 0.221747 0.211411 0.213303 0.221348 0.220956 0.271854 0.215367 0.230845 0.222958 0.237127 0.221067 0.235347 0.226649 0.223852 0.222365 0.230190 0.227286 0.248125 0.244545 0.245164 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C -0.010423 0.021694 -0.274557 -0.251963 0.250247 0.121876 0.064131 -0.044839 0.072979 0.184969 0.393535 0.489114 -0.425710 -0.099493 -0.110317 -0.003032 -0.087830 -0.060804 0.143256 -0.094694 -0.218549 -0.024963 -0.152760 -0.131411 0.272727 -0.023182 0.00000 8.79664796e-01 3.21354802e-02 -1.34694841e+00 3.18578502e+02 -4.06552529e+00 2.30066652e+02 2.90492348e+00 6.66985143e-01 2.00422472e+02 -10.4376 -3.2104 -0.0016 -0.0016 0.0014 6.7739 21.1888 30.9816 37.5987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1389 30.8866 37.5704 41.0001 50.1815 65.5932 76.0636 90.0387 110.4473 136.5421 154.7288 170.6910 174.5038 189.3645 194.3132 206.6369 231.9498 240.9009 249.0200 251.2342 261.6644 267.1494 277.0759 301.3004 311.2754 319.6621 339.3237 360.5067 384.1387 416.7452 421.9378 438.1695 446.3047 462.3455 470.7995 486.0474 509.9588 536.9061 542.4226 561.9452 588.3409 600.1071 632.2879 634.7650 654.1912 693.4651 710.3839 722.5212 741.6020 784.4422 795.7914 805.6695 823.0861 830.0210 849.0221 865.9397 874.3618 890.3972 904.3168 915.6615 941.6465 952.8359 960.3261 970.3124 974.1724 981.1164 987.3649 998.6204 1005.1039 1010.6544 1022.3492 1028.1008 1039.0478 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