Gaussian 09 GINC-KIMIK2072 CBGUSER 000129067 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.67529999999977 0 1 AuxInfo=1/0/N:22,23,20,17,18,21,24,15,16,12,25,13,19,10,11,6,7,9,14,8,26,1,3,2,4,5/E:(4,5)(8,9)/CRV:1.3,6.3,12.3,13.3,21.3,26.1/rA:59ClOOOO1CCCCCCCC3CCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s6;s8s9;;s6;s7;s3s11;s11;s11;s15;s16;s13s14;s17s18;s12;s21;s22;s23;s24;s4s5s25;s6;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s3;s22;s23;s23;s24;s24;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16527.inp" -scrdir="/scratch/" chk=000129067.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129067 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 9 8 49 14 51 26 59 26 7 9 12 27 8 13 28 10 29 10 30 31 32 14 15 16 33 21 34 35 19 36 19 37 17 38 39 18 40 41 20 42 43 20 44 45 46 47 48 22 50 23 52 24 53 54 25 55 56 26 57 58 1.7728 1.4225 0.9723 1.4252 0.9727 1.3588 0.9809 1.2233 1.5386 1.5305 1.523 1.0998 1.5409 1.4963 1.0979 1.5347 1.0961 1.527 1.0945 1.0974 1.0949 1.5276 1.5346 1.5347 1.1 1.5039 1.0974 1.0973 1.3411 1.0876 1.5002 1.097 1.527 1.0976 1.0963 1.5271 1.095 1.0977 1.5254 1.0959 1.097 1.5255 1.097 1.0959 1.0871 1.0958 1.0969 1.3417 1.0878 1.5011 1.0869 1.535 1.0961 1.0972 1.5317 1.0971 1.097 1.5133 1.0957 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 26 7 7 7 9 9 12 6 6 6 8 8 13 2 2 2 7 7 10 1 1 1 6 6 10 8 8 8 9 9 31 14 14 14 15 15 16 6 6 6 21 21 34 7 7 19 3 3 3 11 11 19 11 11 11 17 17 38 11 11 11 18 18 40 15 15 15 20 20 42 16 16 16 20 20 44 13 13 14 17 17 17 18 18 47 12 12 22 21 21 23 22 22 22 24 24 53 23 23 23 25 25 55 24 24 24 26 26 57 4 4 5 2 3 4 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 49 51 59 9 12 27 12 27 27 8 13 28 13 28 28 7 10 29 10 29 29 6 10 30 10 30 30 9 31 32 31 32 32 15 16 33 16 33 33 21 34 35 34 35 35 19 36 36 11 19 37 19 37 37 17 38 39 38 39 39 18 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 14 46 46 18 47 48 47 48 48 22 50 50 23 52 52 24 53 54 53 54 54 25 55 56 55 56 56 26 57 58 57 58 58 5 25 25 107.4509 107.7317 111.9017 101.4582 113.3162 109.957 113.2301 109.9505 108.7517 104.3901 113.6325 109.8181 112.2931 107.7493 108.7555 109.214 110.429 107.6914 106.3906 112.8103 110.318 113.0933 111.8601 107.4192 103.3142 112.5735 108.5442 104.8799 108.6663 113.2488 110.3062 111.6845 108.0108 110.681 110.6789 108.8764 110.8588 107.0475 108.5849 116.824 108.6531 109.0319 109.1502 107.2548 105.3227 123.8373 117.0722 119.0892 109.123 107.9947 107.3079 111.2595 109.9365 111.0986 111.6665 109.9197 110.5491 109.1058 108.6333 106.8306 111.6657 111.0886 110.0159 107.7245 109.1826 107.0185 111.6559 109.6382 109.4255 109.6257 109.4526 106.9256 111.6443 109.4123 109.6468 109.4606 109.6335 106.9267 123.681 119.386 116.9301 111.5818 109.6794 109.4198 109.6762 109.4202 106.9503 127.1753 115.6502 117.1464 123.6316 119.2705 117.0899 113.6824 110.9232 107.7073 110.0924 108.2232 105.8441 113.9494 109.5564 108.3682 108.7408 109.2766 106.7013 113.7586 109.5861 109.5907 107.3388 108.9972 107.3566 122.9066 111.6841 125.3773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 51 51 51 59 59 9 9 9 12 12 12 27 27 27 7 7 7 12 12 12 27 27 27 7 7 7 9 9 9 27 27 27 6 6 6 13 13 13 28 28 28 6 6 8 8 28 28 2 2 2 7 7 7 29 29 29 1 1 1 6 6 6 30 30 30 15 15 15 16 16 16 33 33 33 14 14 14 16 16 16 33 33 33 14 14 14 15 15 15 33 33 33 6 6 34 34 35 35 7 7 36 36 3 3 11 11 37 37 11 11 11 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 12 12 50 50 21 21 21 52 52 52 22 22 22 53 53 53 54 54 54 23 23 23 55 55 55 56 56 56 24 24 57 57 58 58 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 14 14 14 26 26 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 7 10 29 11 19 37 5 25 8 13 28 8 13 28 8 13 28 1 10 30 1 10 30 1 10 30 21 34 35 21 34 35 21 34 35 2 10 29 2 10 29 2 10 29 19 36 19 36 19 36 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 3 19 37 3 19 37 3 19 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 22 50 22 50 22 50 14 46 14 46 13 46 13 46 13 46 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 23 52 23 52 24 53 54 24 53 54 25 55 56 25 55 56 25 55 56 26 57 58 26 57 58 26 57 58 4 5 4 5 4 5 -177.7222 -61.0621 59.4513 177.2294 -61.6975 58.1477 0.488 178.5326 -37.749 -160.4156 77.5285 -159.4574 77.876 -44.1798 78.6097 -44.0568 -166.1127 165.4815 44.3592 -72.5332 -72.7502 166.1275 49.235 49.1179 -72.0043 171.1032 57.5319 -66.4324 179.2699 -57.328 178.7077 64.41 -179.8647 56.171 -58.1267 136.4647 17.2683 -103.8197 -99.9982 140.8054 19.7174 19.7444 -99.452 139.46 -121.4541 58.128 120.3437 -60.0741 1.1888 -179.229 -108.2681 133.7769 13.7544 10.1316 -107.8233 132.1542 132.8034 14.8485 -105.174 -155.8547 -39.0195 81.1084 -33.9011 82.9341 -156.9379 85.799 -157.3658 -37.2378 -59.2689 -178.3305 58.1648 177.4134 58.3518 -65.153 58.1336 -60.928 175.5673 -177.8177 -56.5811 61.1123 -54.604 66.6326 -175.6739 63.6628 -175.1006 -57.4071 177.831 -61.8846 56.4316 54.616 174.9005 -66.7834 -62.7136 57.5709 175.8871 -122.7276 59.2694 0.9829 -177.0202 114.6097 -63.3933 179.9683 -0.6827 0.3941 179.7431 117.817 -61.5468 -122.4489 58.1872 0.3904 -178.9734 54.7714 176.4656 -66.559 -66.9365 54.7577 171.7331 176.9487 -61.3571 55.6183 -54.7881 66.5357 -176.4903 -177.0251 -55.7013 61.2727 67.0927 -171.5835 -54.6094 -54.4611 -176.198 66.7762 -176.1625 62.1006 -54.9252 66.8536 -54.8833 -171.9091 54.467 176.2058 -66.77 -66.8288 54.91 171.9342 176.1768 -62.0844 54.9398 179.474 0.5389 -2.549 178.5159 -119.7388 4.9626 120.3605 59.2178 -176.0808 -60.6829 60.8342 -61.2293 -177.2883 -64.3122 173.6243 57.5653 -179.5577 58.3788 -57.6802 58.8486 178.9968 -63.4398 -178.6397 -58.4915 59.0718 -62.526 57.6222 175.1855 -148.0393 29.9472 90.5526 -91.4609 -25.4242 152.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 126897 LenC2= 21824 LenP2D= 65559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00291 0.00402 0.00409 0.00544 0.00558 0.00582 0.00637 0.00668 0.00673 0.00758 0.00817 0.00846 0.00977 0.01283 0.01623 0.01646 0.01695 0.01892 0.01910 0.01941 0.02183 0.02250 0.02361 0.02840 0.02985 0.03455 0.03576 0.03721 0.03819 0.03933 0.03980 0.04163 0.04176 0.04250 0.04288 0.04543 0.04642 0.04701 0.04781 0.04824 0.04853 0.04900 0.04912 0.05036 0.05122 0.05182 0.05322 0.05437 0.05551 0.05608 0.05684 0.05750 0.05969 0.06042 0.06106 0.06217 0.06298 0.06461 0.06808 0.07182 0.07487 0.08079 0.08099 0.08130 0.08157 0.08177 0.08195 0.08357 0.08430 0.08594 0.08783 0.09316 0.09625 0.09829 0.09880 0.10993 0.12064 0.12083 0.12288 0.12839 0.13026 0.13356 0.14141 0.14454 0.15617 0.15838 0.15956 0.15981 0.16022 0.16092 0.16232 0.17150 0.17394 0.17423 0.17670 0.18521 0.19174 0.19674 0.20412 0.20755 0.20833 0.21986 0.22043 0.22215 0.23489 0.23536 0.24614 0.25293 0.26154 0.26717 0.27692 0.27839 0.28339 0.28447 0.28781 0.28882 0.29188 0.29438 0.29534 0.29582 0.29643 0.29835 0.30293 0.31266 0.31940 0.32323 0.32592 0.32965 0.33084 0.33659 0.33722 0.33922 0.33950 0.33960 0.33966 0.33985 0.34004 0.34013 0.34022 0.34023 0.34030 0.34046 0.34090 0.34103 0.34123 0.34130 0.34140 0.34152 0.34163 0.34196 0.34233 0.34267 0.34327 0.34465 0.35057 0.35147 0.35159 0.35189 0.40740 0.41037 0.48585 0.51791 0.52840 0.55239 0.56320 0.57648 0.70913 0.91439 1.34387 3.20991 RFO step: Lambda=-1.02332442D-07. 1 2 3 0.00147006 0.00000106 0.00000000 0.00000057 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 3.58195 2.82137 1.86630 2.81337 1.87280 2.62047 1.93576 2.37409 2.97301 2.91449 2.93438 2.09805 2.96663 2.85708 2.08547 2.92627 2.09078 2.90089 2.07858 2.09046 2.08635 2.92266 2.92985 2.92926 2.10080 2.86578 2.09343 2.09813 2.56930 2.08578 2.85535 2.10639 2.92292 2.10056 2.08631 2.92485 2.09330 2.10059 2.92396 2.09286 2.09785 2.92336 2.09785 2.09303 2.08016 2.09291 2.09795 2.57052 2.08173 2.86814 2.08414 2.94421 2.08786 2.09804 2.92474 2.09394 2.08988 2.87778 2.09484 2.08532 1.93568 1.88681 1.98561 1.79850 1.99329 1.89418 2.02716 1.86333 1.88006 1.84713 1.96474 1.89241 1.98929 1.87595 1.89042 1.86403 1.93637 1.88462 1.85223 1.96190 1.96282 1.95203 1.94805 1.81849 1.82310 1.97342 1.95272 1.79469 1.90968 1.98625 1.90578 1.98116 1.88398 1.93792 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0.00006 0.00000 0.00010 0.00002 0.00000 0.00010 0.00002 -0.00084 -0.00106 -0.00099 -0.00121 -0.00081 -0.00103 0.00065 -0.00021 -0.00005 0.00017 -0.00003 -0.00025 0.00002 0.00007 0.00004 -0.00008 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00010 -0.00003 0.00009 -0.00001 -0.00011 0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00005 0.00011 -0.00005 -0.00003 -0.00014 -0.00001 0.00003 -0.00009 0.00004 0.00008 0.00005 -0.00012 0.00023 0.00001 -0.00017 0.00019 0.00009 -0.00002 -0.00009 0.00000 -0.00030 0.00005 0.00016 0.00009 0.00001 0.00011 0.00002 0.00008 -0.00006 -0.00003 -0.00010 -0.00015 -0.00010 -0.00031 -0.00007 0.00029 0.00035 0.00003 0.00004 -0.00009 -0.00010 0.00011 0.00001 0.00013 -0.00012 0.00012 -0.00001 0.00000 -0.00012 0.00007 -0.00006 0.00002 -0.00002 0.00011 -0.00014 0.00014 -0.00010 -0.00005 0.00004 0.00000 -0.00006 -0.00006 0.00006 0.00002 0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00006 0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00011 0.00010 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00016 0.00027 -0.00011 0.00012 -0.00003 -0.00009 -0.00001 -0.00011 -0.00012 0.00004 -0.00002 0.00024 0.00008 0.00002 -0.00011 -0.00011 0.00017 -0.00005 0.00029 0.00006 -0.00007 -0.00005 -0.00011 -0.00015 0.00019 -0.00013 -0.00007 0.00032 0.00032 0.00026 0.00047 0.00041 0.00040 0.00047 0.00021 -0.00012 -0.00013 0.00001 -0.00014 -0.00015 -0.00001 -0.00006 -0.00007 0.00008 -0.00013 0.00011 -0.00044 -0.00028 -0.00004 -0.00059 -0.00034 -0.00010 -0.00065 0.00039 0.00042 0.00060 0.00044 0.00046 0.00064 0.00046 0.00048 0.00067 0.00011 0.00007 0.00026 -0.00016 -0.00021 -0.00002 0.00001 -0.00004 0.00015 0.00155 0.00123 0.00165 0.00134 0.00143 0.00112 -0.00009 -0.00001 0.00001 0.00001 0.00009 0.00011 -0.00014 -0.00006 -0.00003 0.00020 0.00021 0.00022 -0.00008 -0.00006 -0.00005 0.00042 0.00044 0.00045 -0.00036 -0.00035 -0.00038 -0.00036 -0.00035 -0.00038 -0.00023 -0.00022 -0.00024 0.00008 0.00014 0.00010 0.00002 0.00007 0.00004 -0.00013 -0.00008 -0.00011 0.00008 0.00004 0.00003 0.00001 -0.00004 -0.00004 0.00009 0.00004 0.00004 -0.00110 -0.00086 -0.00114 -0.00090 -0.00126 -0.00102 -0.00054 -0.00040 -0.00022 -0.00009 -0.00063 -0.00076 -0.00062 -0.00075 -0.00057 -0.00070 -0.00005 -0.00004 -0.00007 -0.00015 -0.00014 -0.00017 -0.00006 -0.00005 -0.00008 0.00003 0.00007 0.00008 0.00009 0.00013 0.00014 0.00004 0.00008 0.00009 0.00009 0.00008 0.00010 0.00007 0.00006 0.00008 0.00011 0.00009 0.00011 -0.00007 -0.00005 -0.00008 -0.00013 -0.00011 -0.00013 -0.00011 -0.00009 -0.00012 0.00029 0.00002 0.00005 -0.00022 0.00147 0.00144 0.00160 0.00173 0.00170 0.00186 -0.00024 -0.00016 -0.00004 -0.00013 -0.00005 0.00007 -0.00041 -0.00034 -0.00022 -0.00027 -0.00009 -0.00029 -0.00028 -0.00010 -0.00030 -0.00031 -0.00014 -0.00033 -0.00062 -0.00089 -0.00085 -0.00112 -0.00059 -0.00086 3.58260 2.82116 1.86625 2.81354 1.87277 2.62022 1.93578 2.37416 2.97304 2.91441 2.93445 2.09797 2.96660 2.85707 2.08544 2.92635 2.09081 2.90089 2.07852 2.09046 2.08635 2.92256 2.92982 2.92935 2.10079 2.86567 2.09347 2.09818 2.56929 2.08579 2.85534 2.10635 2.92294 2.10057 2.08632 2.92483 2.09330 2.10058 2.92398 2.09287 2.09786 2.92339 2.09785 2.09302 2.08014 2.09292 2.09794 2.57053 2.08170 2.86810 2.08419 2.94432 2.08781 2.09801 2.92460 2.09394 2.08991 2.87769 2.09488 2.08539 1.93573 1.88669 1.98584 1.79851 1.99312 1.89437 2.02726 1.86332 1.87997 1.84713 1.96444 1.89246 1.98945 1.87604 1.89043 1.86413 1.93639 1.88470 1.85217 1.96187 1.96272 1.95187 1.94795 1.81819 1.82304 1.97370 1.95307 1.79472 1.90972 1.98616 1.90569 1.98127 1.88399 1.93804 1.95255 1.86359 1.92510 1.88774 1.89415 2.00238 1.89442 1.87156 1.91876 1.90852 1.86268 2.17105 2.03528 2.07628 1.84479 1.91065 1.90887 1.98631 1.90342 1.90803 1.94673 1.89695 1.90937 1.90554 1.93593 1.86721 1.94414 1.92678 1.90428 1.92069 1.90449 1.86140 1.94529 1.91860 1.90537 1.92489 1.90574 1.86193 1.94673 1.90362 1.91923 1.90352 1.92496 1.86373 2.16620 2.09009 2.02660 1.93770 1.92675 1.90453 1.92374 1.90476 1.86470 2.20813 2.03275 2.04176 2.14948 2.08412 2.04950 2.01388 1.89568 1.91172 1.89547 1.87551 1.86616 2.00939 1.91876 1.87851 1.87324 1.91467 1.86432 1.99362 1.91138 1.93990 1.88421 1.87362 1.85516 2.14801 1.93433 2.20081 -3.02848 -1.01737 1.14092 -2.95527 -0.80914 1.28100 -0.23658 2.89598 -0.35875 -2.54256 1.64965 -2.57326 1.52611 -0.56486 1.61259 -0.57122 -2.66219 2.78807 0.67865 -1.44910 -1.30249 2.87127 0.74353 0.79410 -1.31532 2.84012 1.09618 -1.05750 -3.06375 -0.99404 3.13546 1.12921 -3.08164 1.04786 -0.95838 1.98387 -0.08308 -2.23534 -2.13105 2.08518 -0.06708 -0.03574 -2.10269 2.02823 -2.09829 1.00624 2.08107 -1.09759 -0.00613 3.09839 -1.52358 2.73577 0.62687 0.49496 -1.52887 2.64541 2.64668 0.62285 -1.48605 -2.84627 -0.81954 1.28321 -0.73423 1.29249 -2.88794 1.40703 -2.84943 -0.74668 -1.01220 -3.10946 1.03838 3.11183 1.01457 -1.12077 1.04194 -1.05532 3.09252 3.13299 -1.04846 0.98464 -0.97545 1.12629 -3.12379 1.09359 -3.08786 -1.05476 3.14117 -1.00263 1.03754 0.97475 3.11414 -1.12887 -1.09036 1.04903 3.08920 -2.26225 0.91601 -0.12163 3.05663 1.91796 -1.18697 3.12234 -0.04643 0.01863 3.13304 2.07294 -1.04237 -2.15052 1.01736 -0.01772 -3.13302 0.97284 3.11263 -1.13380 -1.12386 1.01594 3.05269 3.10597 -1.03742 0.99933 -0.97415 1.12947 -3.11545 -3.11703 -1.01341 1.02485 1.12935 -3.05021 -1.01195 -0.95497 -3.09377 1.14511 -3.09115 1.05323 -0.99108 1.15146 -0.98735 -3.03166 0.95656 3.09711 -1.14338 -1.14712 0.99342 3.03612 3.09457 -1.04807 0.99463 -3.10052 0.02638 0.00424 3.13114 -2.22337 -0.09111 1.94131 0.93265 3.06490 -1.18585 0.76610 -1.35167 2.90711 -1.36627 2.79914 0.77473 2.90404 0.78627 -1.23814 0.81868 2.93416 -1.30448 2.96097 -1.20673 0.83781 -1.30286 0.81263 2.85717 -2.63420 0.49802 1.51854 -1.63242 -0.47496 2.65726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.007221 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 9 8 49 14 51 26 59 26 7 9 12 27 8 13 28 10 29 10 30 31 32 14 15 16 33 21 34 35 19 36 19 37 17 38 39 18 40 41 20 42 43 20 44 45 46 47 48 22 50 23 52 24 53 54 25 55 56 26 57 58 1.8955 1.493 0.9876 1.4888 0.991 1.3867 1.0244 1.2563 1.5732 1.5423 1.5528 1.1102 1.5699 1.5119 1.1036 1.5485 1.1064 1.5351 1.0999 1.1062 1.104 1.5466 1.5504 1.5501 1.1117 1.5165 1.1078 1.1103 1.3596 1.1037 1.511 1.1147 1.5467 1.1116 1.104 1.5478 1.1077 1.1116 1.5473 1.1075 1.1101 1.547 1.1101 1.1076 1.1008 1.1075 1.1102 1.3603 1.1016 1.5178 1.1029 1.558 1.1048 1.1102 1.5477 1.1081 1.1059 1.5229 1.1085 1.1035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 26 7 7 7 9 9 12 6 6 6 8 8 13 2 2 2 7 7 10 1 1 1 6 6 10 8 8 8 9 9 31 14 14 14 15 15 16 6 6 6 21 21 34 7 7 19 3 3 3 11 11 19 11 11 11 17 17 38 11 11 11 18 18 40 15 15 15 20 20 42 16 16 16 20 20 44 13 13 14 17 17 17 18 18 47 12 12 22 21 21 23 22 22 22 24 24 53 23 23 23 25 25 55 24 24 24 26 26 57 4 4 5 2 3 4 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 49 51 59 9 12 27 12 27 27 8 13 28 13 28 28 7 10 29 10 29 29 6 10 30 10 30 30 9 31 32 31 32 32 15 16 33 16 33 33 21 34 35 34 35 35 19 36 36 11 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123.1491 119.4132 117.4328 115.3871 108.6207 109.5406 108.5998 107.4598 106.9094 115.1246 109.9359 107.637 107.335 109.6929 106.821 114.2095 109.5103 111.1522 107.9606 107.3569 106.3015 123.0611 110.8362 126.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 51 51 51 59 59 9 9 9 12 12 12 27 27 27 7 7 7 12 12 12 27 27 27 7 7 7 9 9 9 27 27 27 6 6 6 13 13 13 28 28 28 6 6 8 8 28 28 2 2 2 7 7 7 29 29 29 1 1 1 6 6 6 30 30 30 15 15 15 16 16 16 33 33 33 14 14 14 16 16 16 33 33 33 14 14 14 15 15 15 33 33 33 6 6 34 34 35 35 7 7 36 36 3 3 11 11 37 37 11 11 11 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 12 12 50 50 21 21 21 52 52 52 22 22 22 53 53 53 54 54 54 23 23 23 55 55 55 56 56 56 24 24 57 57 58 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 8 8 8 14 14 14 26 26 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 7 10 29 11 19 37 5 25 8 13 28 8 13 28 8 13 28 1 10 30 1 10 30 1 10 30 21 34 35 21 34 35 21 34 35 2 10 29 2 10 29 2 10 29 19 36 19 36 19 36 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 3 19 37 3 19 37 3 19 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 22 50 22 50 22 50 14 46 14 46 13 46 13 46 13 46 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 23 52 23 52 24 53 54 24 53 54 25 55 56 25 55 56 25 55 56 26 57 58 26 57 58 26 57 58 4 5 4 5 4 -173.5374 -58.3095 65.3552 -169.3511 -46.3842 73.3728 -13.582 165.9155 -20.5482 -145.6707 94.517 -147.4289 87.4487 -32.3637 92.3981 -32.7244 -152.5367 159.7523 38.8772 -83.0022 -74.6111 164.5139 42.6344 45.5184 -75.3567 162.7639 62.7843 -60.6143 -175.574 -56.9795 179.622 64.6623 -176.5911 60.0103 -54.9494 113.661 -4.7641 -128.0903 -122.0906 119.4842 -3.842 -2.0482 -120.4733 116.2005 -120.3115 57.5825 119.1416 -62.9645 -0.4333 177.4606 -87.2893 156.749 35.9164 28.3585 -87.6032 151.5642 151.6515 35.6898 -85.1428 -163.0903 -46.9686 73.5096 -42.0637 74.0579 -165.4639 80.5928 -163.2855 -42.8073 -57.9742 -178.1386 59.5167 178.3152 58.1507 -64.194 59.7116 -60.4528 177.2025 179.5021 -60.0802 56.4097 -55.8899 64.5278 -178.9823 62.6655 -176.9168 -60.4269 179.971 -57.4488 59.4449 55.8488 178.429 -64.6774 -62.4779 60.1023 176.9959 -129.5542 52.5326 -6.9034 175.1834 109.9633 -67.9499 178.928 -2.6373 1.08 179.5147 118.8068 -59.6797 -123.1802 58.3332 -0.9825 -179.469 55.7424 178.343 -64.958 -64.3835 58.2172 174.9161 177.9623 -59.4371 57.2618 -55.8166 64.7102 -178.5065 -178.5982 -58.0714 58.712 64.7046 -174.7687 -57.9853 -54.7209 -177.2646 65.604 -177.114 60.3422 -56.7891 65.9675 -56.5763 -173.7076 54.8111 177.4542 -65.5063 -65.7179 56.9252 173.9647 177.3125 -60.0444 56.9951 -177.6632 1.51 0.2402 179.4133 -127.4742 -5.3031 111.1375 53.3373 175.5085 -68.0509 43.9079 -77.4355 166.5674 -78.2744 160.3822 44.385 166.4128 45.0694 -70.9277 46.9222 168.1206 -74.7247 169.667 -69.1346 48.0202 -74.6304 46.568 163.7228 -150.8933 28.5855 87.0547 -93.4665 -27.1793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67529999999977 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0.00026 0.00019 -0.00524 0.00514 -0.02922 -0.00432 -0.01268 -0.02053 0.01156 0.00305 0.00333 0.01517 -0.01622 0.00490 -0.02097 -0.01478 -0.00346 -0.01886 0.05412 -0.06037 -0.00839 -0.04415 -0.02624 0.01883 0.00067 -0.02018 -0.01436 -0.04672 -0.00355 0.00332 -0.03022 0.01009 0.00823 -0.00746 -0.00030 -0.01053 -0.00319 -0.00481 0.00380 -0.00501 -0.03215 -0.01048 -0.00081 -0.00354 -0.02812 -0.00438 0.02468 0.18846 0.82251 -0.86381 0.17334 0.21378 -0.53752 0.15256 -0.16131 -0.24951 -0.03696 0.31881 0.02951 -0.02358 0.08929 -0.26387 -0.16511 0.06730 0.11789 -0.23410 0.32088 -0.17068 0.05236 -0.02562 0.00270 -0.09622 0.04131 0.02569 0.21601 -0.25033 -0.28324 0.34173 0.10931 -0.04224 0.10229 -0.08740 0.03973 0.04758 0.34836 0.17581 -0.21816 0.08366 0.21544 -0.30909 0.17781 -0.07161 -0.01822 -0.12577 -0.09275 0.13875 -0.15645 0.11893 -0.05930 -0.16016 -0.00598 0.06319 0.00039 -0.03982 0.06010 -0.02459 -0.08622 0.04180 -0.05075 -0.04968 0.07107 -0.04807 0.02698 -0.06762 -0.09914 0.20023 -0.08766 -0.17778 -0.11148 0.15359 -0.22325 -0.09484 -0.05234 0.13605 -0.09925 0.06023 0.32238 0.08463 0.02762 -0.27615 0.07114 -0.09055 0.03242 -0.01479 0.13233 0.13726 0.25402 0.29096 -0.48787 0.25683 0.08074 0.01555 0.19930 -0.02614 0.07192 0.05585 0.05787 -0.06686 -0.07478 0.03033 0.00778 0.14119 -0.04477 0.09132 -0.06357 0.02002 -0.02559 -0.09399 0.07857 0.00996 0.03216 0.05024 0.04705 0.00290 0.00664 -0.00502 -0.00490 0.07414 -0.02490 0.00947 0.05557 -0.11851 0.08461 0.28314 0.11846 -0.45449 -0.42677 0.16514 0.26740 0.04620 0.09508 -0.81910 1.51792 0.68384 0.11184 0.20651 -0.14462 -0.10781 0.13192 0.10982 -0.07239 -0.18247 -0.40614 0.05131 0.31152 -0.66920 -0.50428 0.04351 0.11064 -0.14727 -0.00669 -0.00598 -0.08274 0.11651 0.01020 -0.09521 0.17846 -0.17089 0.09750 0.13935 -0.04801 -0.06539 0.16221 0.10051 0.09847 -0.05777 -0.00797 -0.07344 0.17789 0.36529 0.09418 -0.11069 0.16350 -0.05052 0.21392 0.03378 -0.13883 0.08877 -0.35720 0.05290 0.01823 -0.06257 -0.21725 -0.05281 -0.03641 -0.11177 -0.06003 -0.09528 -0.03137 -0.03422 0.23889 0.44487 -0.02830 -0.07662 0.00166 -0.00006 -0.00335 0.00662 -0.00206 0.01045 -0.01240 0.00682 -0.01817 -0.03509 0.01421 0.01018 0.00446 -0.01395 -0.04493 -0.00757 0.03760 -0.00528 -0.00396 0.00208 0.00101 -0.00405 0.00510 0.01083 -0.00826 0.00035 -0.00015 -0.00022 -0.00198 0.00134 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.5917 -2.7859 -1.1522 3.0723 -172.5058 -160.5832 -170.1950 8.5452 15.8693 10.8127 -4.7444 7.1781 -2.4337 8.5452 15.8693 10.8127 27.1546 18.2633 -83.9930 66.6009 -34.0944 -56.0985 -4.7491 12.0217 -56.4406 -30.9787 -9902.5270 -4206.8232 -2444.6861 -65.9259 469.8416 -92.4393 230.8517 274.3960 187.2990 -2569.9165 -2078.2604 -1054.6823 189.2531 122.1101 -118.6090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67529999999977 AuxInfo=1/0/N:22,23,20,17,18,21,24,15,16,12,25,13,19,10,11,6,7,9,14,8,26,1,3,2,4,5/E:(4,5)(8,9)/CRV:1.3,6.3,12.3,13.3,21.3,26.1/rA:59ClOOOO1CCCCCCCC3CCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s6;s8s9;;s6;s7;s3s11;s11;s11;s15;s16;s13s14;s17s18;s12;s21;s22;s23;s24;s4s5s25;s6;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s3;s22;s23;s23;s24;s24;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2005262 0.1046294 0.0912484 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= 317 318 319 319 319 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 126897 LenC2= 21606 LenP2D= 64605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.30D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 314 315 316 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1578.74348870079 -1578.84104155657 -0.097552855775 -1579.27169402708 -0.430652470515 -1579.02742150206 0.244272525021 -1579.37027880131 -0.342857299251 -1579.38445163453 -0.014172833215 -1579.38555370018 -0.001102065651 -1579.38565890496 -0.000105204777 -1579.38566797301 -0.000009068057 -1579.38584387567 -0.000175902656 -1579.38585195978 -0.000008084108 -1579.38584838072 0.000003579055 -1579.38585272154 -0.000004340819 -1579.38585286787 -0.000000146326 -1579.38585287450 -0.000000006635 -1579.38585287487 -0.000000000363 -1579.38585287499 -0.000000000127 -1579.38585287 17 1.574203908785e+03 -9.030234102121e+03 3.213664417161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32806548e-01 -1.09604181e+00 -4.53313905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019238814 -0.017915007 0.037370730 0.000483759 0.028598777 -0.018436667 0.018639377 0.018462626 -0.027324241 0.009139227 -0.022013089 -0.012887006 -0.035915456 0.027997162 0.013735079 -0.007446103 0.014238276 0.001159776 0.008618644 -0.007940849 -0.007370384 -0.004149427 -0.006827138 0.006458070 0.010976708 0.003005024 -0.030411623 -0.001306218 -0.011364410 0.004424212 0.006383829 -0.004758871 -0.002242864 0.011742969 0.006967940 0.012187609 -0.008219526 0.000451045 0.002971715 -0.011319848 0.004369013 0.016878993 0.003399455 0.003349933 -0.003402081 -0.000912859 0.004294095 0.002109792 0.003191790 -0.001077565 0.000411766 0.001527855 -0.001340511 0.002936465 0.005395071 -0.003063789 0.002388787 0.003262443 0.003647162 0.003596271 -0.006416121 -0.012704440 -0.001683161 0.000210085 0.005278254 -0.003480337 0.002922385 0.000933868 0.006630966 -0.004186066 0.005507686 -0.001215271 0.002848156 -0.003243404 0.000510101 0.033160932 -0.001913655 0.004070713 -0.000211005 -0.005893853 0.001586362 -0.004342395 0.004052328 -0.000932199 0.008652652 -0.008412336 0.001924914 0.001514276 0.006014590 0.002315532 -0.001708580 -0.005195489 0.005216530 -0.005010458 -0.000064991 -0.003887453 -0.004759076 0.005926933 -0.002509478 0.007281160 0.000974563 -0.000496924 -0.002966509 -0.005757530 0.007139925 0.002984396 -0.009911118 0.002360378 0.000959080 -0.010290414 0.010659656 0.000879380 -0.008458933 0.001513265 -0.002550708 -0.001039678 -0.006417762 -0.008658572 -0.001234616 -0.000879972 0.001181436 -0.008174368 0.000875936 0.007382874 -0.000155440 -0.002410579 -0.001301451 0.007946248 -0.001925290 -0.001919413 0.007917822 -0.001283467 -0.001865379 -0.000455542 0.007613062 -0.000591080 0.008576194 -0.002674552 0.005150872 0.003850053 0.005028542 0.002264568 -0.007688284 0.002053207 -0.009844541 -0.006615975 -0.012702678 -0.009892121 0.000793989 -0.000658780 -0.008539975 -0.007022900 -0.011403791 0.010703624 0.000430221 -0.000589999 -0.005939832 -0.001876993 -0.000874973 0.001656540 0.007634799 0.004911995 0.006747924 0.000352797 -0.001140338 -0.002793201 0.005501541 -0.000283545 0.002963719 0.002998475 -0.006831113 0.001649045 -0.005674271 -0.003065509 -0.011869496 -0.001985954 -0.001618310 0.037370730 0.009171395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.42538362695 -1579.42539328354 -0.000009656588 -1579.42539306848 0.000000215060 -1579.42539337712 -0.000000308640 -1579.42539338748 -0.000000010366 -1579.42539339348 -0.000000005994 -1579.42539339379 -0.000000000315 -1579.42539339373 0.000000000062 -1579.42539339 8 1.572390853001e+03 -8.971341911374e+03 3.185324083441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687536 -18.803523 -18.773279 -18.755663 -18.742644 -10.016400 -9.983420 -9.966804 -9.950072 -9.925589 -9.923480 -9.919334 -9.915909 -9.907710 -9.903587 -9.902894 -9.898830 -9.897772 -9.897001 -9.895270 -9.890163 -9.886906 -9.886111 -9.883339 -9.881926 -9.877409 -9.166359 -6.991720 -6.978686 -6.978529 -0.986017 -0.963468 -0.920761 -0.906135 -0.807420 -0.753855 -0.747486 -0.734660 -0.718265 -0.712784 -0.683753 -0.675547 -0.659116 -0.647464 -0.637867 -0.602017 -0.591951 -0.561836 -0.551636 -0.538254 -0.526279 -0.514213 -0.511688 -0.504138 -0.489096 -0.488411 -0.471866 -0.456135 -0.448052 -0.439169 -0.430629 -0.421917 -0.417091 -0.412920 -0.407283 -0.398657 -0.389090 -0.385811 -0.381441 -0.377404 -0.372466 -0.367954 -0.364825 -0.355966 -0.353117 -0.346664 -0.341428 -0.338538 -0.330392 -0.327357 -0.323558 -0.322394 -0.316694 -0.313470 -0.309797 -0.303572 -0.298446 -0.296081 -0.290396 -0.289606 -0.281903 -0.280163 -0.277301 -0.268237 -0.265236 -0.255560 -0.254246 -0.249884 -0.248457 -0.247495 -0.235535 -0.214279 -0.211939 -0.208326 -0.044117 -0.032587 -0.028826 -0.017020 0.012554 0.053834 0.056402 0.068170 0.071206 0.081291 0.085828 0.095560 0.102046 0.104843 0.105311 0.110684 0.114609 0.117129 0.118726 0.122416 0.126020 0.128190 0.133122 0.134563 0.135299 0.140828 0.143720 0.151721 0.153430 0.156038 0.160803 0.166942 0.170347 0.173371 0.174616 0.176768 0.179687 0.180186 0.187357 0.192088 0.193226 0.195687 0.198005 0.205185 0.205619 0.207898 0.211306 0.215458 0.219024 0.223216 0.225727 0.230253 0.232237 0.237381 0.246026 0.247813 0.257133 0.260408 0.265038 0.271473 0.278113 0.283374 0.291281 0.297835 0.298173 0.307994 0.311548 0.315703 0.321159 0.326368 0.330793 0.332431 0.335195 0.340219 0.345355 0.354548 0.357618 0.359192 0.365572 0.371227 0.375678 0.377736 0.384592 0.389219 0.392110 0.400599 0.404483 0.405892 0.409498 0.417068 0.422168 0.427370 0.437813 0.443019 0.448086 0.454138 0.460427 0.465808 0.469026 0.476845 0.481161 0.489428 0.492797 0.496437 0.499501 0.508977 0.511391 0.514908 0.522599 0.532011 0.542636 0.545578 0.559437 0.583104 0.588214 0.590931 0.602489 0.609747 0.616295 0.632625 0.643772 0.654295 0.663931 0.683850 0.690574 0.701569 0.719123 0.724671 0.735296 0.741152 0.750618 0.767824 0.768527 0.776931 0.787908 0.799838 0.812273 0.826152 0.833812 0.852973 0.855014 0.867628 0.882276 0.894294 0.898061 0.906706 0.916975 0.928390 0.938060 0.947974 0.958333 0.964723 0.972515 0.981990 0.986321 1.007548 1.015213 1.019039 1.022539 1.042330 1.051987 1.058113 1.078513 1.082808 1.107137 1.116123 1.118500 1.124201 1.127667 1.129762 1.143573 1.148785 1.151444 1.163883 1.172132 1.175815 1.191629 1.199384 1.215777 1.225303 1.240561 1.269020 1.279429 1.297954 1.345340 1.357026 1.359222 1.388681 1.393152 1.411087 1.423138 1.449322 1.453717 1.478020 1.502687 1.529132 1.701777 1.713301 1.728083 1.780355 5.909177 5.920833 5.934909 8.725251 22.381701 22.403154 22.444559 22.472415 22.505973 22.556124 22.566226 22.581143 22.609489 22.613202 22.636162 22.648817 22.656733 22.665645 22.676511 22.678840 22.697962 22.703305 22.708468 22.748531 22.761549 41.476642 41.520471 41.527447 41.574936 217.607987 137.017052 29.118409 29.115338 29.118368 29.117111 15.958556 15.960584 15.958075 15.959126 15.955806 15.957695 15.955340 15.955281 15.954429 15.956855 15.956186 15.955905 15.956378 15.958919 15.957926 15.957621 15.957700 15.958315 15.958624 15.958305 15.957460 21.398213 20.480033 20.497015 20.497213 2.496077 2.549565 2.510693 2.845825 1.592967 1.821599 1.742119 1.425335 1.814405 1.436665 1.534208 1.569377 1.402598 1.632000 1.659115 1.652934 1.547606 1.532400 1.521337 1.393375 1.463475 1.272411 1.504061 1.416268 1.147733 1.208737 1.527576 1.355118 1.251222 1.432744 1.349576 1.162414 1.064873 1.097707 1.255428 1.386617 1.450642 1.441945 1.095657 1.011122 1.571650 1.348893 1.447829 1.447431 1.407185 1.527957 1.549427 1.339995 1.286853 1.471744 1.188006 1.453841 1.473232 1.400770 1.333273 1.366229 1.311475 1.661392 1.127761 1.350494 1.540249 1.606940 1.628991 2.222526 1.137914 1.675968 1.963718 2.195112 2.293947 1.606540 1.550710 1.954024 1.327703 2.386285 1.746791 2.077971 2.185277 1.581975 1.643081 1.522339 1.304149 1.152192 1.098870 1.269725 1.257728 1.238356 1.128833 1.125549 1.473639 1.162040 1.330967 1.243990 1.205405 1.273845 1.247695 1.330755 1.313631 1.247495 1.300632 1.283991 1.365474 1.229903 1.336192 1.194335 1.221562 1.362981 1.375977 1.488707 1.305887 1.452447 1.452949 1.413867 1.404350 1.317835 1.485910 1.379801 1.426718 1.480036 1.299702 1.486096 1.599884 1.414197 1.225640 1.621447 1.339779 1.438905 1.603665 1.388998 1.542271 1.483892 1.423466 1.739655 1.714399 1.452817 1.551003 1.429284 1.540311 1.505904 1.412479 1.454282 1.578281 1.648263 1.563680 1.708700 1.521189 1.611015 1.614316 1.481627 1.757784 1.944751 1.733825 1.691538 1.596934 1.567283 1.731155 1.787842 1.898612 1.854027 1.900895 2.245636 1.983524 2.053356 2.019359 1.830465 2.220251 1.775994 2.095719 1.951596 2.266044 2.560252 1.962134 2.285783 2.209217 2.242500 2.114744 2.262927 2.384002 2.193805 2.118463 2.626547 2.164742 2.230156 2.188958 2.486274 2.283097 2.160918 2.216480 2.168848 2.297431 2.047281 2.052139 2.507588 2.402304 1.967665 2.187414 2.256435 2.157669 2.360841 2.152553 2.411420 1.897755 2.416561 2.652830 2.508364 2.797472 2.449516 2.411015 2.358448 2.524596 2.615459 2.653448 2.857250 2.916927 2.860141 2.780102 2.792020 2.681168 2.884173 2.859541 2.900457 2.863235 3.071914 2.888923 2.828436 2.972688 3.043233 3.104170 2.878055 3.036518 3.076821 3.053743 2.953027 2.982389 3.045062 3.144806 2.983019 2.872915 2.920243 2.732590 2.706284 2.738916 2.709219 2.758743 2.707896 2.762230 2.723409 2.782788 2.758210 2.832701 2.828107 2.839493 2.907306 2.790068 2.739565 2.784530 2.922167 2.815139 2.859177 2.779154 2.897352 2.854058 2.841595 2.940194 2.991848 2.951227 2.882807 2.874394 3.150124 3.131608 3.271947 5.015992 4.734819 4.647108 5.114150 16.525738 16.519631 16.573822 34.792760 57.408560 57.410620 57.403059 57.411231 57.410051 57.412095 57.407981 57.415755 57.411101 57.412307 57.394620 57.379362 57.399902 57.386194 57.368062 57.374838 57.378173 57.386379 57.391537 57.396065 57.395427 105.848611 105.849052 105.850472 105.841061 561.791943 1.572390853001D+03 PT28626.400S Thu Jul 6 04:06:17 2017 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74380 1.22407 0.97394 1.01104 1.08028 0.92118 1.79981 1.79838 1.79087 0.22761 0.22777 0.22819 0.88554 0.86714 0.77339 0.89665 0.86352 0.69631 1.13229 0.85948 0.94370 0.91022 1.20232 1.15463 1.10853 0.39106 0.39884 0.31829 1.13228 0.85950 0.94182 0.90711 1.26327 1.21852 0.98625 0.45941 0.42203 0.23491 1.13231 0.85938 0.95420 0.87484 1.11327 1.12672 1.23093 0.30294 0.32330 0.46405 1.13247 0.85921 0.97373 0.83672 1.18395 1.16207 1.05650 0.29880 0.35981 0.36667 1.17431 0.81403 0.72498 0.55968 0.85001 0.90640 0.87569 -0.00863 0.11457 0.04678 1.17422 0.81387 0.72476 0.61338 0.88454 0.92653 0.85946 0.04315 0.10356 0.02645 1.17439 0.81402 0.74281 0.56303 0.88387 0.87210 0.81296 0.06025 0.12364 0.09888 1.17436 0.81390 0.72108 0.76491 0.90019 0.91066 0.79575 0.16640 0.24132 0.07061 1.17426 0.81409 0.72594 0.58777 0.90191 0.91321 0.87152 0.15895 0.21558 0.09657 1.17428 0.81406 0.72601 0.53941 0.87334 0.89691 0.87100 0.00520 0.09482 -0.00085 1.17420 0.81410 0.72290 0.66678 0.92513 0.87104 0.90860 0.18360 0.08006 0.17208 1.17441 0.81394 0.75713 0.46748 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74383 1.22404 0.97413 1.01176 1.08087 0.92785 1.80135 1.79625 1.78994 0.22788 0.22831 0.22876 0.90045 0.83530 0.75538 0.95920 0.85288 0.72807 1.13226 0.85961 0.93032 0.92422 1.10659 1.11886 1.23392 0.34350 0.43606 0.45564 1.13239 0.85942 0.94649 0.92732 1.17629 1.28508 0.96478 0.40861 0.49316 0.25782 1.13230 0.85944 0.94361 0.89954 1.21989 1.05642 1.18614 0.45844 0.25499 0.45285 1.13252 0.85917 0.97392 0.85596 1.04921 1.23995 1.08990 0.22218 0.44035 0.39600 1.17437 0.81404 0.72458 0.57822 0.84924 0.89556 0.85992 0.01519 0.09508 0.04225 1.17427 0.81389 0.72094 0.65054 0.86628 0.93666 0.84228 0.04424 0.10164 0.03013 1.17454 0.81400 0.74451 0.59661 0.82753 0.80000 0.88166 0.03026 0.04869 0.16616 1.17453 0.81390 0.72517 0.77117 0.92207 0.85677 0.75374 0.15576 0.20994 0.06948 1.17429 0.81415 0.72727 0.61115 0.91565 0.90300 0.85087 0.24859 0.15957 0.05838 1.17434 0.81409 0.72526 0.55506 0.86098 0.89169 0.86291 0.00266 0.11377 -0.00147 1.17425 0.81414 0.72134 0.69034 0.91115 0.86724 0.89928 0.16581 0.09820 0.17540 1.17446 0.81400 0.75603 0.49474 0.89354 0.91580 0.77147 0.06876 0.15520 0.23850 1.17446 0.81392 0.74131 0.61549 0.89718 0.93017 0.71428 0.10447 0.17865 0.03671 1.17429 0.81420 0.72148 0.63669 0.84786 0.88842 0.92334 0.07617 0.16107 0.19925 1.17430 0.81419 0.72102 0.64272 0.90169 0.89457 0.85912 0.16446 0.18293 0.09732 1.17430 0.81424 0.72209 0.63048 0.89754 0.89675 0.85789 0.16422 0.18472 0.06630 1.17431 0.81425 0.72294 0.62684 0.85668 0.89270 0.90198 0.06084 0.17963 0.16932 1.17446 0.81395 0.75725 0.50298 0.89831 0.92514 0.76115 0.04732 0.13493 0.23694 1.17431 0.81428 0.72372 0.62133 0.87143 0.91031 0.86903 0.10843 0.19238 0.09813 1.17445 0.81408 0.75574 0.47625 0.91137 0.90893 0.76184 0.08677 -0.00020 0.23898 1.17448 0.81405 0.75485 0.50578 0.90844 0.91350 0.74970 0.13192 0.02068 0.24795 1.17427 0.81423 0.72372 0.65170 0.90925 0.87928 0.88265 0.17259 0.12034 0.14832 1.17432 0.81428 0.72506 0.62067 0.92284 0.88358 0.84006 0.17128 0.16031 0.07150 1.17425 0.81420 0.72728 0.64410 0.89857 0.89228 0.89266 0.17891 0.12170 0.12492 1.17471 0.81399 0.80979 0.24180 0.86294 0.82079 0.72641 0.08970 0.11919 0.13998 0.51392 0.23794 0.50924 0.21055 0.51822 0.24324 0.51434 0.18520 0.50755 0.25112 0.51156 0.24159 0.51385 0.27224 0.51166 0.27288 0.50743 0.27030 0.51536 0.23628 0.51575 0.29484 0.51335 0.30951 0.51269 0.24061 0.51570 0.27440 0.51253 0.30015 0.51508 0.28683 0.51341 0.29249 0.51342 0.29492 0.51512 0.28820 0.51131 0.20778 0.51541 0.28592 0.51339 0.29967 0.47993 0.15020 0.51605 0.26390 0.48872 0.17027 0.51570 0.25836 0.51124 0.24691 0.51048 0.29131 0.51441 0.28551 0.51315 0.26347 0.50686 0.25526 0.51028 0.25533 0.43646 0.13670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Cl O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066244 -0.540981 -0.451353 -0.463624 -0.259179 -0.048451 -0.180854 -0.083963 -0.452519 -0.462919 0.000716 -0.517157 -0.282488 -0.206636 -0.442769 -0.452306 -0.408530 -0.399497 -0.252446 -0.383347 -0.128210 -0.221345 -0.476356 -0.383895 -0.468874 0.200690 0.248143 0.280212 0.238536 0.300464 0.241329 0.246850 0.213909 0.215458 0.222262 0.248359 0.189411 0.177139 0.246698 0.209899 0.187322 0.198087 0.194094 0.191657 0.196677 0.280905 0.198670 0.186940 0.369869 0.220052 0.341010 0.225942 0.241851 0.198215 0.200078 0.223382 0.237874 0.234392 0.426846 0.00000 2.86186979e-01 -9.64032327e-01 -4.31839478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7274 -2.4503 -1.0976 2.7817 -180.4824 -155.3552 -171.0147 8.2809 15.4941 14.8720 -11.5316 13.5956 -2.0639 8.2809 15.4941 14.8720 44.3324 104.8109 -90.9750 19.9226 -16.8556 -29.9917 -10.7567 20.5950 -57.1777 -48.9215 -10687.5550 -4173.6179 -2556.2901 158.1280 558.9745 -144.7198 231.0409 478.7027 217.7408 -2521.2246 -2244.4283 -1150.6634 227.7069 208.1170 -32.6567 0 -1579.4253934 9.83E-9 2.323E-5 -8.5734959,10.1079637,-1.5344678,6.1566582,11.5195208,11.0569869 C01 [X(C21H33Cl1O4)] 0.286187 -0.9640323 -0.4318395 @ -0.000027441 -0.000042195 0.000066532 0.000020293 -0.000032282 0.000017039 0.000006485 -0.000010194 -0.000029394 -0.000035252 0.000059943 0.000053029 -0.000024430 0.000012805 0.000023770 0.000010791 -0.000048926 0.000005941 -0.000024692 0.000011099 -0.000016510 -0.000026794 0.000054878 -0.000040122 0.000028850 0.000083726 -0.000098941 -0.000007097 -0.000010065 0.000007051 -0.000008127 -0.000004966 -0.000037026 -0.000022386 0.000037442 -0.000014827 0.000010620 0.000017273 0.000006216 0.000003406 -0.000018480 0.000042914 -0.000010020 0.000000855 0.000019351 -0.000006355 -0.000006676 0.000025417 0.000003839 -0.000003563 0.000009983 -0.000008700 0.000000523 0.000002111 -0.000004738 0.000004380 0.000013734 -0.000000549 0.000000220 0.000008202 0.000000664 -0.000037531 -0.000022247 -0.000033150 -0.000003062 -0.000013009 -0.000027342 0.000002270 0.000026628 0.000030428 -0.000008654 -0.000060539 -0.000054837 0.000005124 0.000047231 0.000070060 -0.000067841 -0.000106724 -0.000018855 0.000013549 0.000009746 0.000006612 -0.000008815 -0.000008918 0.000005873 -0.000011693 0.000000977 -0.000003440 -0.000011650 0.000014582 0.000003578 -0.000002146 0.000004467 0.000006984 -0.000000955 -0.000010936 0.000006396 -0.000001130 0.000011852 0.000005305 0.000003613 0.000000072 0.000009725 -0.000005084 0.000011246 -0.000004030 -0.000006203 -0.000007948 0.000001905 0.000008576 0.000002041 0.000005323 -0.000001693 0.000003116 0.000005103 -0.000003827 0.000004343 -0.000001003 0.000002507 0.000001631 -0.000002595 0.000003612 0.000002102 0.000001272 -0.000002639 0.000009624 0.000002502 -0.000001600 0.000006654 -0.000001277 -0.000000089 0.000006873 -0.000004452 -0.000001751 0.000004545 0.000007195 -0.000002020 0.000000255 -0.000000299 0.000000924 0.000010734 -0.000001562 0.000001081 0.000009491 0.000018657 0.000004134 -0.000000116 0.000000513 0.000015915 -0.000003528 0.000010934 0.000007529 0.000018608 0.000008887 0.000008124 0.000013567 0.000015901 -0.000007111 -0.000007778 0.000013912 0.000001376 -0.000009330 -0.000001876 0.000000715 -0.000012443 -0.000005468 0.000004592 0.000005526 0.000016506 -0.000007697 -0.000019617 0.000019581 -0.000009195 -0.000004367 0.000008666 0.000012949 -0.000002878 351.67529999999977 AuxInfo=1/0/N:22,23,20,17,18,21,24,15,16,12,25,13,19,10,11,6,7,9,14,8,26,1,3,2,4,5/E:(4,5)(8,9)/CRV:1.3,6.3,12.3,13.3,21.3,26.1/rA:59ClOOOO1CCCCCCCC3CCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s6;s8s9;;s6;s7;s3s11;s11;s11;s15;s16;s13s14;s17s18;s12;s21;s22;s23;s24;s4s5s25;s6;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s3;s22;s23;s23;s24;s24;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129067 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H33ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67529999999977 0 1 AuxInfo=1/0/N:22,23,20,17,18,21,24,15,16,12,25,13,19,10,11,6,7,9,14,8,26,1,3,2,4,5/E:(4,5)(8,9)/CRV:1.3,6.3,12.3,13.3,21.3,26.1/rA:59ClOOOO1CCCCCCCC3CCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s6;s8s9;;s6;s7;s3s11;s11;s11;s15;s16;s13s14;s17s18;s12;s21;s22;s23;s24;s4s5s25;s6;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s3;s22;s23;s23;s24;s24;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18023.inp" -scrdir="/scratch/" chk=000129067-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 000129067 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000491 0.000084 0.073119 0.022547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.885401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2634.2015538568 334 768 334 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C21H33ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67529999999977 AuxInfo=1/0/N:22,23,20,17,18,21,24,15,16,12,25,13,19,10,11,6,7,9,14,8,26,1,3,2,4,5/E:(4,5)(8,9)/CRV:1.3,6.3,12.3,13.3,21.3,26.1/rA:59ClOOOO1CCCCCCCC3CCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s6;s8s9;;s6;s7;s3s11;s11;s11;s15;s16;s13s14;s17s18;s12;s21;s22;s23;s24;s4s5s25;s6;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s3;s22;s23;s23;s24;s24;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2005262 0.1046294 0.0912484 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= 25651 NPrTT= 126897 LenC2= 21606 LenP2D= 64605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.30D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 313 315 315 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1578.84187206040 -1578.90479962477 -0.062927564376 -1579.28559477359 -0.380795148816 -1578.98986746587 0.295727307717 -1579.40514634377 -0.415278877894 -1579.42292384063 -0.017777496863 -1579.42494168018 -0.002017839552 -1579.42512082887 -0.000179148690 -1579.42513367674 -0.000012847870 -1579.42549124398 -0.000357567238 -1579.42549764697 -0.000006402991 -1579.42549407295 0.000003574019 -1579.42549893028 -0.000004857331 -1579.42549912784 -0.000000197560 -1579.42549913727 -0.000000009426 -1579.42549913803 -0.000000000760 -1579.42549913816 -0.000000000126 -1579.42549913815 0.000000000005 -1579.42549914 18 1.572390193739e+03 -8.971341211163e+03 3.185323964428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652256 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= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 2.91D+02 6.37D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.24D+02 2.96D+00. 177 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 2.12D-01 3.18D-02. 177 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.50D-04 9.41D-04. 87 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.31D-08 7.52D-06. 4 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.53D-13 7.00D-08. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 9.09D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 801 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.545 -21.439 249.253 -5.433 -2.304 219.190 424.537 -45.722 428.622 -23.809 10.474 350.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14912.800S Thu Jul 6 05:09:13 2017 -100.68755 -18.80353 -18.77328 -18.75568 -18.74262 -10.01639 -9.98342 -9.96681 -9.95008 -9.92559 -9.92348 -9.91932 -9.91591 -9.90771 -9.90359 -9.90289 -9.89883 -9.89777 -9.89700 -9.89528 -9.89016 -9.88692 -9.88612 -9.88335 -9.88194 -9.87742 -9.16637 -6.99173 -6.97870 -6.97854 -0.98601 -0.96347 -0.92077 -0.90613 -0.80742 -0.75386 -0.74750 -0.73466 -0.71827 -0.71278 -0.68375 -0.67555 -0.65911 -0.64746 -0.63787 -0.60202 -0.59195 -0.56183 -0.55163 -0.53825 -0.52628 -0.51421 -0.51169 -0.50414 -0.48910 -0.48841 -0.47187 -0.45614 -0.44805 -0.43917 -0.43062 -0.42193 -0.41711 -0.41295 -0.40728 -0.39866 -0.38909 -0.38581 -0.38144 -0.37740 -0.37247 -0.36795 -0.36482 -0.35597 -0.35312 -0.34666 -0.34143 -0.33854 -0.33039 -0.32736 -0.32354 -0.32239 -0.31669 -0.31347 -0.30980 -0.30357 -0.29844 -0.29608 -0.29039 -0.28961 -0.28190 -0.28016 -0.27730 -0.26824 -0.26523 -0.25556 -0.25424 -0.24989 -0.24845 -0.24749 -0.23554 -0.21428 -0.21193 -0.20832 -0.04412 -0.03258 -0.02883 -0.01701 0.01255 0.05386 0.05640 0.06816 0.07120 0.08128 0.08582 0.09554 0.10204 0.10484 0.10530 0.11069 0.11460 0.11712 0.11872 0.12241 0.12601 0.12818 0.13311 0.13455 0.13531 0.14082 0.14372 0.15171 0.15343 0.15604 0.16079 0.16694 0.17034 0.17337 0.17461 0.17676 0.17967 0.18019 0.18736 0.19209 0.19323 0.19569 0.19801 0.20518 0.20561 0.20789 0.21130 0.21545 0.21902 0.22322 0.22571 0.23025 0.23223 0.23738 0.24602 0.24781 0.25713 0.26042 0.26504 0.27146 0.27810 0.28335 0.29126 0.29783 0.29818 0.30800 0.31155 0.31570 0.32115 0.32636 0.33078 0.33243 0.33517 0.34022 0.34534 0.35454 0.35762 0.35919 0.36557 0.37123 0.37568 0.37770 0.38455 0.38922 0.39209 0.40059 0.40447 0.40589 0.40949 0.41707 0.42217 0.42737 0.43781 0.44300 0.44808 0.45412 0.46039 0.46579 0.46903 0.47683 0.48115 0.48942 0.49277 0.49642 0.49947 0.50899 0.51138 0.51490 0.52260 0.53199 0.54263 0.54556 0.55942 0.58311 0.58820 0.59093 0.60249 0.60975 0.61630 0.63262 0.64378 0.65432 0.66393 0.68382 0.69060 0.70148 0.71914 0.72467 0.73529 0.74113 0.75061 0.76781 0.76853 0.77692 0.78790 0.79983 0.81227 0.82614 0.83379 0.85295 0.85503 0.86761 0.88228 0.89429 0.89805 0.90670 0.91697 0.92838 0.93804 0.94797 0.95833 0.96470 0.97252 0.98199 0.98631 1.00755 1.01522 1.01904 1.02253 1.04235 1.05199 1.05811 1.07852 1.08281 1.10714 1.11611 1.11850 1.12419 1.12767 1.12976 1.14358 1.14878 1.15145 1.16388 1.17214 1.17581 1.19163 1.19938 1.21578 1.22531 1.24056 1.26902 1.27943 1.29794 1.34533 1.35702 1.35921 1.38868 1.39315 1.41108 1.42315 1.44933 1.45371 1.47802 1.50269 1.52914 1.70182 1.71329 1.72809 1.78034 5.90917 5.92083 5.93488 8.72523 22.38170 22.40315 22.44456 22.47241 22.50597 22.55612 22.56623 22.58114 22.60949 22.61319 22.63617 22.64881 22.65673 22.66565 22.67651 22.67883 22.69796 22.70331 22.70846 22.74853 22.76155 41.47663 41.52046 41.52745 41.57495 217.60797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Cl O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066251 -0.540945 -0.451318 -0.463603 -0.259245 -0.048994 -0.180265 -0.084102 -0.452420 -0.462948 0.000750 -0.516998 -0.282496 -0.206912 -0.442960 -0.452307 -0.408516 -0.399652 -0.252512 -0.383289 -0.128368 -0.221173 -0.476408 -0.383850 -0.469022 0.200782 0.248175 0.280167 0.238539 0.300486 0.241331 0.246878 0.213945 0.215452 0.222257 0.248262 0.189474 0.177229 0.246732 0.209894 0.187366 0.198076 0.194138 0.191735 0.196684 0.280954 0.198678 0.186966 0.369865 0.220119 0.341024 0.225917 0.241844 0.198211 0.200065 0.223383 0.237900 0.234421 0.426853 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.066251 -0.171080 -0.110294 -0.036750 -0.259245 0.199181 0.099902 0.154438 -0.151934 0.025261 0.214695 -0.079289 -0.034233 -0.017438 -0.018998 -0.055047 -0.016302 -0.011233 0.028442 0.002356 0.091751 0.004744 -0.036354 0.039598 0.003298 0.200782 0.00000 -2.94857883e-01 -8.96428698e-01 5.54506826e-01 2.72545104e+02 -2.14390602e+01 2.49253060e+02 -5.43280646e+00 -2.30416342e+00 2.19190463e+02 -5.5902 -3.3305 -0.0023 -0.0014 -0.0013 6.9698 10.3621 22.2582 27.7654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1997 21.3252 27.6923 37.6596 48.5806 54.1982 56.5923 76.0907 85.8427 97.3915 104.5490 115.5068 139.3752 146.1913 165.3417 169.8544 178.1687 184.7782 203.9158 215.5619 234.2055 245.6934 253.9289 278.7860 287.7078 308.5000 309.8588 313.9475 323.9993 337.8931 375.6979 401.0924 412.9546 420.4678 428.6599 437.0701 464.3095 480.7618 482.7300 497.6506 517.8014 539.7466 544.7270 567.1436 597.7248 623.6262 666.7845 742.9058 763.4241 787.9829 791.6460 800.1892 819.8136 827.4837 839.4110 847.0245 854.9659 883.0156 888.1924 889.9696 894.3496 913.6362 931.4246 944.4826 954.1673 961.5523 963.6740 975.0147 977.7704 987.1523 993.8504 1009.6519 1041.7344 1049.2395 1052.2838 1056.7714 1060.7659 1066.7832 1073.3726 1090.5851 1093.4828 1105.6417 1115.4069 1118.1038 1130.7191 1134.8489 1147.9836 1157.6685 1172.8300 1179.2267 1186.9773 1191.1228 1195.4705 1208.1719 1215.7757 1227.2573 1243.1010 1249.6494 1251.4137 1255.4796 1256.6877 1262.7451 1276.6747 1281.7923 1283.0879 1288.1934 1293.6069 1302.0532 1304.1577 1305.1985 1309.0337 1324.1618 1328.7857 1330.6218 1333.8100 1336.3683 1340.5938 1342.2013 1348.7369 1352.0899 1354.0697 1363.8556 1366.0094 1376.4137 1383.2775 1443.2510 1450.8541 1459.1666 1459.5917 1462.0378 1463.0349 1464.6637 1465.4720 1470.4867 1478.4260 1639.9595 1667.2333 1674.4788 2920.5424 2951.7027 2953.1069 2960.5816 2962.7502 2963.4346 2965.1007 2965.3737 2971.4592 2978.3375 2984.7140 2989.6077 3000.4233 3004.5242 3019.0236 3020.2898 3023.4186 3024.3534 3027.0394 3036.9471 3037.4189 3038.8698 3050.9232 3055.8869 3061.1618 3062.8066 3071.9157 3073.0203 3078.0449 3091.5476 3098.4303 3557.6998 3602.9344 5.1778 4.8576 9.4071 5.3618 3.4945 3.7758 4.4714 4.8392 3.9431 5.0008 4.5833 3.2665 5.4224 4.1825 3.3744 2.4692 4.5251 3.2877 3.6771 3.0958 1.8575 2.8738 2.6296 1.4852 1.9655 2.7405 3.8458 1.4449 2.6335 2.1939 2.8654 2.8746 2.4815 2.9619 3.4658 3.1044 2.5909 2.8650 2.2004 3.4166 3.5061 3.2355 3.3108 2.3250 3.2584 3.0952 3.8778 1.8521 3.8012 1.7023 1.8880 1.8872 2.5186 3.1097 2.1356 2.0415 2.4118 2.7050 2.1825 2.2649 1.6417 1.9571 1.6594 2.3209 1.8121 2.9186 2.1549 1.2512 1.8992 1.1499 2.0385 2.2299 2.6350 2.1613 2.0384 1.1573 2.3711 2.3168 1.5840 2.1521 2.3975 1.8233 2.5686 2.4263 1.7623 2.2609 2.5317 1.6140 1.2667 1.3083 1.5509 1.1688 1.3952 1.3392 1.2092 1.2554 1.2661 1.2613 1.2936 1.3798 1.3034 1.3054 1.2549 1.2679 1.2040 1.2824 1.2851 1.2687 1.3171 1.3479 1.2973 1.2919 1.3161 1.3998 1.3795 1.3985 1.4911 1.4966 1.3492 1.4352 1.3990 1.4802 1.4587 1.5474 1.6674 1.0898 1.0873 1.0904 1.0854 1.0893 1.0874 1.0891 1.1003 1.0819 1.0945 7.6859 6.6573 6.5021 1.0831 1.0679 1.0669 1.0643 1.0597 1.0656 1.0646 1.0649 1.0754 1.0806 1.0642 1.0687 1.0651 1.0703 1.0968 1.0790 1.0977 1.0952 1.1008 1.0966 1.1025 1.0847 1.0953 1.0887 1.0949 1.0947 1.0965 1.0981 1.0894 1.0901 1.0909 1.0662 1.0663 0.0003 0.0013 0.0043 0.0045 0.0049 0.0065 0.0084 0.0165 0.0171 0.0279 0.0295 0.0257 0.0621 0.0527 0.0544 0.0420 0.0846 0.0661 0.0901 0.0848 0.0600 0.1022 0.0999 0.0680 0.0959 0.1537 0.2176 0.0839 0.1629 0.1476 0.2383 0.2725 0.2493 0.3085 0.3752 0.3494 0.3291 0.3901 0.3021 0.4985 0.5539 0.5554 0.5788 0.4406 0.6859 0.7092 1.0158 0.6023 1.3053 0.6228 0.6971 0.7120 0.9973 1.2546 0.8866 0.8630 1.0387 1.2427 1.0144 1.0569 0.7737 0.9625 0.8482 1.2198 0.9720 1.5899 1.1791 0.7008 1.0698 0.6602 1.1863 1.3393 1.6848 1.4019 1.3299 0.7615 1.5719 1.5534 1.0753 1.5081 1.6890 1.3132 1.8829 1.7872 1.3275 1.7156 1.9658 1.2745 1.0266 1.0719 1.2874 0.9770 1.1748 1.1517 1.0531 1.1141 1.1527 1.1605 1.1936 1.2814 1.2128 1.2264 1.2051 1.2273 1.1678 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