Gaussian 09 GINC-KIMIK2077 CBGUSER 000016417 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.68659999999977 0 1 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000016417.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 000016417 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 24 25 26 26 26 23 15 50 22 25 6 7 17 19 10 13 27 11 12 28 9 14 15 21 10 16 29 20 30 12 22 31 32 33 14 34 35 36 37 18 25 18 38 39 23 24 40 41 42 43 44 23 45 46 47 48 24 49 26 51 52 53 1.7426 1.4255 0.9722 1.2246 1.23 1.5789 1.5282 1.5426 1.5629 1.5526 1.5456 1.0994 1.5045 1.5111 1.0864 1.5476 1.5451 1.5562 1.5403 1.5458 1.5412 1.1007 1.5112 1.0987 1.5044 1.4777 1.0859 1.0828 1.0839 1.5276 1.0947 1.0949 1.096 1.0972 1.5326 1.5005 1.5312 1.0958 1.0951 1.4695 1.3479 1.095 1.0959 1.0974 1.0947 1.0965 1.3444 1.0888 1.0956 1.0932 1.094 1.4839 1.0847 1.5048 1.0919 1.0926 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 6 7 7 17 5 5 5 10 10 13 5 5 5 11 12 9 9 9 14 14 15 8 8 8 10 10 16 6 6 6 9 9 20 7 7 12 12 22 7 7 11 11 32 6 6 6 14 14 34 8 8 8 13 13 36 2 2 2 8 8 18 9 9 9 18 18 38 5 5 23 15 15 15 16 16 40 5 5 5 42 42 43 10 10 23 8 8 8 46 46 47 3 3 11 1 1 17 17 17 22 4 4 15 25 25 25 51 51 52 2 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 50 7 17 19 17 19 19 10 13 27 13 27 27 11 12 28 28 28 14 15 21 15 21 21 10 16 29 16 29 29 9 20 30 20 30 30 22 31 22 31 31 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 8 18 25 18 25 25 18 38 39 38 39 39 23 24 24 16 40 41 40 41 41 42 43 44 43 44 44 23 45 45 46 47 48 47 48 48 11 24 24 17 20 20 22 49 49 15 26 26 51 52 53 52 53 53 108.6752 109.8759 111.3545 109.167 114.6226 105.1033 106.3556 110.8485 113.2302 107.3021 111.1301 107.8005 106.2003 117.1387 125.4351 112.1025 117.8043 115.1561 109.967 100.8646 111.9882 111.9705 110.0654 111.7103 116.6262 103.8044 108.8292 112.2318 108.5297 106.2833 113.7883 111.039 108.5032 111.668 105.8405 105.4701 120.3978 115.9165 117.3535 117.001 115.0241 119.5549 117.5228 118.5272 117.5252 113.7053 113.1322 109.5796 111.1131 106.3527 109.8776 106.4618 113.6645 110.6807 110.8383 107.4576 107.9779 105.8555 110.8349 109.003 104.7874 105.3357 114.5364 112.349 106.4919 110.7216 112.2131 111.1705 109.5215 106.778 115.8651 121.4701 122.6239 105.9665 113.2279 112.509 107.4063 109.9315 107.6664 111.0768 113.2151 110.8735 106.7942 106.8932 107.6821 124.6822 116.1605 119.1409 111.6812 112.2268 111.7891 106.7071 107.5075 106.6009 120.8542 121.5299 117.5716 120.1295 116.8368 122.997 122.9368 122.9047 114.156 121.6361 121.6322 116.7316 110.4487 110.9826 108.7638 110.8297 108.3324 107.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 50 50 50 7 7 7 17 17 17 19 19 19 6 6 6 17 17 17 19 19 19 6 6 7 7 19 19 6 6 6 7 7 7 17 17 17 5 5 5 13 13 13 27 27 27 5 5 5 10 10 10 27 27 27 5 5 28 28 5 5 28 28 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 9 9 9 14 14 14 15 15 15 8 8 8 16 16 16 29 29 29 8 8 8 10 10 10 29 29 29 6 6 9 9 30 30 22 22 31 31 7 7 12 12 31 31 6 6 6 34 34 34 35 35 35 2 2 2 8 8 8 25 25 25 2 2 8 8 18 18 9 9 9 38 38 38 39 39 39 5 5 24 24 5 5 23 23 10 10 45 45 3 3 11 11 4 4 4 15 15 15 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 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 20 20 20 20 22 22 22 22 25 25 25 25 25 25 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 12 12 12 12 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 8 18 25 10 13 27 10 13 27 10 13 27 11 12 28 11 12 28 11 12 28 23 24 23 24 23 24 42 43 44 42 43 44 42 43 44 9 20 30 9 20 30 9 20 30 14 34 35 14 34 35 14 34 35 22 31 22 31 32 33 32 33 10 16 29 10 16 29 10 16 29 13 36 37 13 36 37 13 36 37 2 18 25 2 18 25 2 18 25 46 47 48 46 47 48 46 47 48 6 20 30 6 20 30 6 20 30 18 38 39 18 38 39 18 38 39 23 45 23 45 23 45 32 33 32 33 3 24 3 24 3 24 8 36 37 8 36 37 8 36 37 16 40 41 16 40 41 16 40 41 4 26 4 26 4 26 15 40 41 15 40 41 15 40 41 1 20 1 20 22 49 22 49 1 17 1 17 17 49 17 49 51 52 53 51 52 53 -169.2881 -53.7985 66.6557 176.9145 -57.407 59.4462 -54.9856 70.693 -172.4538 62.1439 -172.1775 -55.3243 151.8328 80.977 -67.4621 25.5607 -45.2951 166.2658 -90.8331 -161.6889 49.872 34.6572 -147.6109 160.1606 -22.1076 -84.1678 93.5641 171.6517 -68.2002 52.949 53.8364 173.9845 -64.8663 -68.0981 52.0499 173.1992 173.299 46.294 -69.1793 46.4532 -80.5518 163.9748 -69.538 163.457 47.9837 -177.9304 63.5863 -53.7847 -52.4027 -170.886 71.743 64.5705 -53.9128 -171.2838 -10.9341 135.1972 -149.3775 -3.2462 -4.2537 -149.0013 143.3512 -1.3964 46.3007 -77.6865 169.4314 164.6636 40.6763 -72.2058 -76.4084 159.6044 46.7223 -51.1746 -172.2073 70.6538 -162.4481 76.5192 -40.6197 72.661 -48.3717 -165.5106 79.1662 -38.5846 -162.5446 -163.9379 78.3113 -45.6487 -39.9627 -157.7135 78.3265 -51.1476 68.6318 -171.6498 -173.8008 -54.0214 65.697 61.1592 -179.0615 -59.343 -45.4945 81.1823 -164.5454 74.061 -159.2622 -44.9899 -168.7798 -42.103 72.1693 -28.4052 -149.3819 91.4186 -155.2028 83.8206 -35.3789 86.3037 -34.673 -153.8725 -18.986 162.5064 -147.1451 34.3473 98.3536 -80.154 -1.6605 141.3994 -144.6108 -1.5509 173.3237 -9.0619 -116.7606 60.8538 26.9086 -155.477 56.4371 179.2582 -66.9664 176.7768 -60.4021 53.3733 -68.3811 54.44 168.2154 -97.2929 145.2304 22.8645 21.6874 -95.7893 141.8448 147.0201 29.5434 -92.8225 91.9019 -88.214 -29.7582 150.1259 -149.8916 29.9924 4.1176 125.4228 -117.7063 124.8063 -113.8885 2.9825 -117.4353 3.8699 120.7408 171.4105 -6.316 -6.2926 175.9809 2.1434 -177.2577 179.7201 0.3189 -179.9299 -2.1336 -1.4635 176.3328 -168.347 11.1019 14.0556 -166.4954 98.4679 -138.2023 -20.2956 -81.4161 41.9137 159.8203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 115107 LenC2= 20132 LenP2D= 63149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00167 0.00206 0.00244 0.00332 0.00518 0.00543 0.00622 0.00774 0.00931 0.01115 0.01164 0.01410 0.01605 0.01638 0.01751 0.01971 0.02079 0.02141 0.02206 0.02279 0.02472 0.02841 0.02993 0.03095 0.03261 0.03499 0.03718 0.03871 0.03957 0.04111 0.04412 0.04505 0.04756 0.04819 0.04897 0.05121 0.05210 0.05239 0.05310 0.05356 0.05409 0.05444 0.05534 0.05561 0.05599 0.05658 0.05817 0.06038 0.06146 0.06495 0.06681 0.06911 0.07101 0.07319 0.07380 0.07570 0.08062 0.08217 0.08288 0.08376 0.09164 0.09942 0.10154 0.10249 0.10528 0.10898 0.11625 0.12000 0.12328 0.12730 0.13817 0.14492 0.14828 0.15688 0.15836 0.15936 0.15999 0.16006 0.16012 0.16027 0.16103 0.16142 0.16536 0.16741 0.17321 0.17648 0.18143 0.18684 0.19790 0.21691 0.22163 0.23048 0.23545 0.23800 0.24416 0.24561 0.25096 0.25177 0.25395 0.25974 0.26483 0.26730 0.27051 0.27242 0.27583 0.27972 0.28331 0.28797 0.29177 0.29283 0.29465 0.29768 0.30781 0.31096 0.31979 0.32496 0.32853 0.33639 0.33761 0.33891 0.33947 0.33977 0.34069 0.34151 0.34159 0.34204 0.34218 0.34252 0.34277 0.34296 0.34326 0.34426 0.34462 0.34502 0.34515 0.34605 0.34700 0.34775 0.34957 0.35232 0.35270 0.35412 0.35501 0.35700 0.36170 0.38394 0.40364 0.52645 0.53210 0.53703 0.87731 0.90367 RFO step: Lambda=-9.20093226D-08. 1 2 0.00067932 0.00000065 0.00000064 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 3.48365 2.80426 1.87185 2.40506 2.38459 2.97448 2.90482 2.91750 2.95918 2.94630 2.92837 2.09930 2.92592 2.87212 2.07479 2.96665 2.94237 3.00002 2.92209 2.94442 2.94891 2.09375 2.86767 2.10522 2.93670 2.82690 2.06600 2.06585 2.06711 2.91983 2.08530 2.09212 2.09084 2.09206 2.93192 2.92481 2.94372 2.08671 2.08922 2.76680 2.59990 2.08426 2.09208 2.08592 2.08478 2.09145 2.57604 2.07248 2.08280 2.08557 2.09046 2.79741 2.07012 2.87350 2.09360 2.08192 2.08180 1.89291 1.93163 1.94377 1.91555 1.94441 1.86267 1.86263 1.92882 1.99643 1.85384 1.92255 1.88742 1.86962 2.07982 2.16951 1.96264 2.00549 2.02027 1.91417 1.75071 1.97231 1.93567 1.92857 1.95592 2.01453 1.83807 1.86555 1.97014 1.88546 1.88382 1.98207 1.92919 1.88540 1.96363 1.83698 1.85819 2.05406 2.09288 2.03304 2.05457 2.00478 2.07970 2.06238 2.03645 2.03624 2.00485 1.94734 1.90983 1.92231 1.89457 1.92600 1.86153 1.96318 1.91161 1.92901 1.90957 1.90013 1.84661 1.84042 1.92664 1.91752 1.82006 1.98150 1.97156 1.85425 1.92731 1.93789 1.95446 1.92564 1.86557 2.00760 2.12155 2.14715 1.84990 1.90320 1.93240 1.95387 1.96189 1.86299 1.91787 1.95957 1.92414 1.87763 1.89031 1.89242 2.13765 2.05538 2.08994 1.93227 1.93684 1.93980 1.89022 1.89299 1.86961 2.12585 2.11629 2.04093 2.05591 2.04849 2.17876 2.15336 2.10387 2.02442 2.10096 2.12302 2.05919 1.91591 1.94607 1.91108 1.85476 1.88821 1.94615 -2.78288 -0.82688 1.35874 3.12032 -0.98127 1.07711 -0.98975 1.19185 -3.03296 1.06895 -3.03264 -0.97426 2.70788 1.43597 -1.15276 0.53513 -0.73678 2.95767 -1.49178 -2.76369 0.93076 0.59083 -2.67292 2.75674 -0.50701 -1.49951 1.51992 3.01591 -1.17833 0.93368 0.92200 3.01094 -1.16024 -1.15881 0.93013 3.04214 3.09650 0.87048 -1.15614 0.87352 -1.35251 2.90407 -1.16433 2.89284 0.86622 3.10701 1.01008 -1.03095 -0.99127 -3.08820 1.15396 1.05764 -1.03929 -3.08032 -0.16846 2.41789 -2.57427 0.01208 0.02094 -2.55640 2.59347 0.01613 0.82109 -1.36417 2.91831 2.85887 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-0.00002 0.00018 0.00014 0.00013 0.00016 0.00017 0.00023 0.00013 0.00014 0.00020 0.00008 0.00008 0.00014 0.00022 0.00020 0.00020 0.00019 0.00016 0.00016 0.00015 0.00013 0.00013 0.00011 0.00021 0.00011 0.00022 0.00032 0.00022 0.00025 0.00035 0.00024 -0.00028 -0.00041 -0.00035 -0.00026 -0.00038 -0.00033 -0.00027 -0.00040 -0.00034 -0.00014 -0.00009 -0.00006 -0.00013 -0.00009 -0.00005 -0.00010 -0.00006 -0.00002 -0.00027 -0.00009 -0.00021 -0.00003 -0.00025 -0.00007 0.00000 -0.00003 0.00002 0.00000 -0.00008 -0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00019 -0.00019 -0.00022 -0.00013 -0.00013 -0.00016 -0.00019 -0.00019 -0.00022 -0.00034 -0.00038 -0.00029 -0.00028 -0.00032 -0.00023 -0.00022 -0.00026 -0.00017 -0.00002 -0.00014 -0.00008 -0.00019 -0.00009 -0.00020 0.00025 0.00027 0.00024 0.00017 0.00019 0.00017 0.00014 0.00016 0.00014 0.00004 0.00022 -0.00025 -0.00006 -0.00018 -0.00015 0.00012 0.00015 0.00026 0.00008 0.00008 -0.00010 0.00023 0.00021 0.00016 0.00014 -0.00177 -0.00156 -0.00166 -0.00166 -0.00145 -0.00155 0.00007 0.00016 -0.00003 -0.00004 0.00010 0.00010 -0.00003 0.00007 -0.00008 0.00002 -0.00003 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00010 -0.00004 -0.00010 -0.00001 0.00003 -0.00004 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00019 -0.00021 0.00003 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00008 0.00000 -0.00005 -0.00006 0.00007 -0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00002 -0.00007 0.00005 0.00008 -0.00006 0.00005 -0.00014 0.00001 0.00008 -0.00005 0.00000 -0.00001 0.00002 0.00006 -0.00008 0.00008 0.00010 0.00001 -0.00012 0.00003 -0.00003 -0.00002 0.00004 0.00008 -0.00009 0.00002 0.00006 -0.00011 0.00000 -0.00011 0.00005 0.00012 -0.00003 -0.00006 0.00017 0.00000 -0.00004 0.00002 -0.00003 -0.00001 -0.00007 0.00004 0.00013 0.00008 -0.00009 -0.00012 0.00001 -0.00002 0.00015 0.00003 -0.00005 -0.00008 0.00000 -0.00006 -0.00002 -0.00022 -0.00001 -0.00010 0.00023 0.00010 0.00006 -0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00002 -0.00006 0.00009 -0.00002 0.00004 -0.00006 -0.00001 0.00006 -0.00001 0.00006 0.00002 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00023 0.00002 0.00000 0.00007 -0.00022 -0.00013 0.00006 -0.00004 -0.00003 -0.00006 -0.00004 0.00010 -0.00007 0.00007 0.00000 -0.00004 -0.00026 0.00030 -0.00004 0.00014 0.00012 -0.00020 0.00008 -0.00011 0.00093 0.00070 0.00067 0.00019 0.00002 0.00011 0.00019 0.00002 0.00011 0.00028 0.00011 0.00020 0.00011 0.00020 0.00007 0.00012 0.00021 0.00008 0.00009 0.00018 0.00005 -0.00047 -0.00006 -0.00050 -0.00010 -0.00055 -0.00015 -0.00029 -0.00029 -0.00027 -0.00022 -0.00022 -0.00020 -0.00023 -0.00023 -0.00021 0.00001 0.00020 0.00011 0.00014 0.00033 0.00024 0.00013 0.00031 0.00022 0.00022 0.00023 0.00026 0.00016 0.00017 0.00021 0.00014 0.00015 0.00018 0.00023 -0.00003 0.00028 0.00002 -0.00009 -0.00015 0.00002 -0.00004 0.00004 -0.00003 -0.00006 0.00007 0.00000 -0.00004 0.00019 0.00012 0.00008 0.00022 0.00020 0.00028 0.00016 0.00014 0.00022 0.00020 0.00018 0.00026 -0.00031 -0.00001 -0.00020 -0.00035 -0.00006 -0.00024 -0.00048 -0.00018 -0.00037 0.00114 0.00140 0.00126 0.00127 0.00152 0.00138 0.00132 0.00158 0.00143 -0.00031 -0.00050 -0.00038 -0.00029 -0.00048 -0.00036 -0.00028 -0.00047 -0.00035 0.00009 0.00010 0.00010 0.00008 0.00010 0.00010 0.00013 0.00015 0.00015 -0.00035 -0.00034 -0.00026 -0.00025 -0.00034 -0.00033 0.00016 0.00012 -0.00003 -0.00007 -0.00053 -0.00058 -0.00046 -0.00051 -0.00027 -0.00032 -0.00022 -0.00014 -0.00026 -0.00012 -0.00004 -0.00016 -0.00022 -0.00013 -0.00025 0.00022 0.00022 0.00025 0.00005 0.00005 0.00007 0.00033 0.00032 0.00035 -0.00052 -0.00060 -0.00063 -0.00071 -0.00074 -0.00081 -0.00009 -0.00006 -0.00004 -0.00010 -0.00006 -0.00004 -0.00016 -0.00012 -0.00010 0.00026 0.00030 -0.00014 -0.00010 -0.00028 -0.00022 0.00015 0.00021 0.00017 0.00013 0.00016 0.00012 0.00057 0.00052 0.00062 0.00057 -0.00212 -0.00231 -0.00227 -0.00204 -0.00223 -0.00220 3.48372 2.80442 1.87181 2.40502 2.38470 2.97458 2.90478 2.91757 2.95910 2.94632 2.92834 2.09930 2.92597 2.87212 2.07479 2.96667 2.94236 3.00003 2.92199 2.94438 2.94881 2.09373 2.86770 2.10519 2.93661 2.82681 2.06601 2.06585 2.06711 2.91983 2.08531 2.09212 2.09083 2.09209 2.93211 2.92460 2.94376 2.08671 2.08924 2.76675 2.59989 2.08424 2.09207 2.08593 2.08478 2.09146 2.57601 2.07246 2.08281 2.08559 2.09046 2.79749 2.07011 2.87345 2.09354 2.08199 2.08179 1.89287 1.93159 1.94378 1.91559 1.94443 1.86260 1.86269 1.92890 1.99637 1.85389 1.92241 1.88743 1.86970 2.07977 2.16951 1.96263 2.00552 2.02033 1.91409 1.75079 1.97241 1.93568 1.92845 1.95595 2.01450 1.83806 1.86559 1.97021 1.88537 1.88384 1.98213 1.92909 1.88540 1.96352 1.83704 1.85831 2.05403 2.09282 2.03322 2.05457 2.00474 2.07972 2.06235 2.03644 2.03616 2.00489 1.94748 1.90990 1.92223 1.89444 1.92601 1.86151 1.96333 1.91165 1.92896 1.90949 1.90013 1.84655 1.84039 1.92642 1.91751 1.81996 1.98173 1.97165 1.85430 1.92730 1.93793 1.95442 1.92560 1.86556 2.00762 2.12149 2.14724 1.84988 1.90324 1.93233 1.95387 1.96195 1.86297 1.91793 1.95959 1.92416 1.87759 1.89026 1.89242 2.13762 2.05540 2.08995 1.93251 1.93686 1.93981 1.89029 1.89278 1.86949 2.12591 2.11626 2.04090 2.05585 2.04844 2.17886 2.15330 2.10394 2.02442 2.10092 2.12277 2.05949 1.91587 1.94620 1.91120 1.85455 1.88830 1.94604 -2.78195 -0.82618 1.35941 3.12051 -0.98125 1.07722 -0.98956 1.19186 -3.03285 1.06924 -3.03252 -0.97405 2.70799 1.43617 -1.15268 0.53525 -0.73657 2.95776 -1.49169 -2.76351 0.93082 0.59036 -2.67299 2.75623 -0.50712 -1.50006 1.51977 3.01562 -1.17862 0.93341 0.92178 3.01072 -1.16044 -1.15904 0.92990 3.04193 3.09651 0.87068 -1.15603 0.87366 -1.35218 2.90431 -1.16420 2.89315 0.86644 3.10723 1.01031 -1.03068 -0.99111 -3.08803 1.15416 1.05778 -1.03914 -3.08013 -0.16823 2.41785 -2.57399 0.01209 0.02085 -2.55655 2.59349 0.01609 0.82113 -1.36420 2.91824 2.85893 0.67361 -1.32714 -1.33889 2.75897 0.75823 -0.93004 -3.05756 1.19785 -2.84781 1.30785 -0.71992 1.25551 -0.87202 -2.89978 1.31009 -0.71970 -2.87296 -2.95144 1.30196 -0.85130 -0.78719 -2.81698 1.31295 -1.09582 1.00399 3.08246 3.03527 -1.14810 0.93036 0.86699 2.96680 -1.23792 -0.81844 1.38940 -2.87726 1.29690 -2.77846 -0.76193 -2.90471 -0.69688 1.31964 -0.38434 -2.50727 1.70975 -2.59701 1.56324 -0.50292 1.60371 -0.51922 -2.58538 -0.39086 2.77317 -2.62689 0.53714 1.65263 -1.46652 0.03990 2.50383 -2.44595 0.01797 2.88028 -0.27722 -2.23772 0.88797 0.26672 -2.89078 1.05158 -3.10285 -1.09259 -3.12562 -0.99687 1.01340 -1.09153 1.03722 3.04749 -1.46878 2.70811 0.66343 0.50013 -1.60617 2.63234 2.65992 0.55362 -1.49106 -2.75943 0.37713 1.46780 -1.67882 -0.60003 2.53654 -0.07507 1.99809 -2.18826 2.03045 -2.17958 -0.08275 -2.17715 -0.10399 1.99284 3.04101 -0.09177 0.02318 -3.10960 0.08018 -2.99947 3.09013 0.01048 3.13688 -0.01349 -0.02759 3.10523 -2.82031 0.26194 0.33710 -2.86384 1.73300 -2.49977 -0.33761 -1.40350 0.64691 2.80908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.005434 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698119e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 24 25 26 26 26 23 15 50 22 25 6 7 17 19 10 13 27 11 12 28 9 14 15 21 10 16 29 20 30 12 22 31 32 33 14 34 35 36 37 18 25 18 38 39 23 24 40 41 42 43 44 23 45 46 47 48 24 49 26 51 52 53 1.8435 1.4839 0.9905 1.2727 1.2619 1.574 1.5372 1.5439 1.5659 1.5591 1.5496 1.1109 1.5483 1.5199 1.0979 1.5699 1.557 1.5875 1.5463 1.5581 1.5605 1.108 1.5175 1.114 1.554 1.4959 1.0933 1.0932 1.0939 1.5451 1.1035 1.1071 1.1064 1.1071 1.5515 1.5477 1.5578 1.1042 1.1056 1.4641 1.3758 1.1029 1.1071 1.1038 1.1032 1.1067 1.3632 1.0967 1.1022 1.1036 1.1062 1.4803 1.0955 1.5206 1.1079 1.1017 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 6 7 7 17 5 5 5 10 10 13 5 5 5 11 12 9 9 9 14 14 15 8 8 8 10 10 16 6 6 6 9 9 20 7 7 12 12 22 7 7 11 11 32 6 6 6 14 14 34 8 8 8 13 13 36 2 2 2 8 8 18 9 9 9 18 18 38 5 5 23 15 15 15 16 16 40 5 5 5 42 42 43 10 10 23 8 8 8 46 46 47 3 3 11 1 1 17 17 17 22 4 4 15 25 25 25 51 51 52 2 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 50 7 17 19 17 19 19 10 13 27 13 27 27 11 12 28 28 28 14 15 21 15 21 21 10 16 29 16 29 29 9 20 30 20 30 30 22 31 22 31 31 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 8 18 25 18 25 25 18 38 39 38 39 39 23 24 24 16 40 41 40 41 41 42 43 44 43 44 44 23 45 45 46 47 48 47 48 48 11 24 24 17 20 20 22 49 49 15 26 26 51 52 53 52 53 53 108.4557 110.6743 111.3698 109.7527 111.4063 106.7232 106.721 110.513 114.3872 106.2174 110.1538 108.1411 107.1214 119.1648 124.3036 112.4511 114.9062 115.7529 109.6738 100.3083 113.0052 110.9055 110.4989 112.0659 115.4242 105.3138 106.8883 112.8805 108.0287 107.9349 113.5644 110.5346 108.0255 112.5076 105.2514 106.4663 117.6893 119.913 116.4847 117.7184 114.8655 119.1582 118.1657 116.6797 116.6678 114.8692 111.5744 109.4249 110.1404 108.5506 110.3516 106.658 112.4821 109.5275 110.5244 109.4106 108.8694 105.803 105.448 110.3883 109.8656 104.2819 113.5315 112.9619 106.2405 110.4269 111.0328 111.9822 110.3308 106.8892 115.0271 121.5559 123.0229 105.9915 109.0456 110.7181 111.9486 112.4081 106.7412 109.8861 112.2751 110.2452 107.5805 108.307 108.428 122.4784 117.7644 119.7447 110.7112 110.9726 111.1426 108.3015 108.4604 107.121 121.8024 121.2547 116.9365 117.7948 117.3695 124.8338 123.3786 120.543 115.9906 120.3762 121.6403 117.9828 109.7735 111.5015 109.4971 106.2697 108.1865 111.5062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 50 50 50 7 7 7 17 17 17 19 19 19 6 6 6 17 17 17 19 19 19 6 6 7 7 19 19 6 6 6 7 7 7 17 17 17 5 5 5 13 13 13 27 27 27 5 5 5 10 10 10 27 27 27 5 5 28 28 5 5 28 28 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 9 9 9 14 14 14 15 15 15 8 8 8 16 16 16 29 29 29 8 8 8 10 10 10 29 29 29 6 6 9 9 30 30 22 22 31 31 7 7 12 12 31 31 6 6 6 34 34 34 35 35 35 2 2 2 8 8 8 25 25 25 2 2 8 8 18 18 9 9 9 38 38 38 39 39 39 5 5 24 24 5 5 23 23 10 10 45 45 3 3 11 11 4 4 4 15 15 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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10 16 29 13 36 37 13 36 37 13 36 37 2 18 25 2 18 25 2 18 25 46 47 48 46 47 48 46 47 48 6 20 30 6 20 30 6 20 30 18 38 39 18 38 39 18 38 39 23 45 23 45 23 45 32 33 32 33 3 24 3 24 3 24 8 36 37 8 36 37 8 36 37 16 40 41 16 40 41 16 40 41 4 26 4 26 4 26 15 40 41 15 40 41 15 40 41 1 20 1 20 22 49 22 49 1 17 1 17 17 49 17 49 51 52 53 51 52 -159.4476 -47.3766 77.8501 178.7812 -56.2225 61.714 -56.7085 68.2879 -173.7757 61.2464 -173.7573 -55.8208 155.1503 82.2751 -66.0482 30.6608 -42.2144 169.4623 -85.4726 -158.3478 53.3288 33.8519 -153.1473 157.9495 -29.0497 -85.9157 87.0851 172.7991 -67.5134 53.4958 52.8266 172.5141 -66.4767 -66.3947 53.2928 174.302 177.4163 49.8746 -66.2418 50.0488 -77.4928 166.3907 -66.711 165.7473 49.6309 178.0188 57.8732 -59.0689 -56.7954 -176.941 66.1169 60.5984 -59.5472 -176.4893 -9.6519 138.5349 -147.4947 0.692 1.1996 -146.4707 148.5947 0.9244 47.0449 -78.161 167.2066 163.8011 38.5953 -76.0372 -76.7234 158.0708 43.4383 -53.2997 -175.1967 68.6159 -163.1766 74.9264 -41.261 71.924 -49.9731 -166.1605 75.0808 -41.2347 -164.5966 -169.0846 74.5999 -48.762 -45.0748 -161.3903 75.2478 -62.8512 57.4442 176.5399 173.8357 -65.8689 53.2267 49.5991 169.8946 -71.0098 -46.8749 79.6352 -164.8335 74.3237 -159.1662 -43.635 -166.4115 -39.9014 75.6298 -22.026 -143.6622 97.9555 -148.8025 89.5613 -28.821 91.8784 -29.7578 -148.1401 -22.3746 158.9107 -150.495 30.7904 94.7085 -84.0062 2.2771 143.4521 -140.1412 1.0339 165.058 -15.8505 -128.1851 50.9063 15.2973 -165.6112 60.2641 -177.7726 -62.5857 -179.0776 -57.1142 58.0726 -62.5276 59.4357 174.6226 -84.1675 155.1506 37.9975 28.6527 -92.0292 150.8176 152.3837 31.7017 -85.4514 -158.074 21.6424 84.135 -96.1486 -34.3367 145.3797 -4.2958 114.4858 -125.376 116.3416 -124.8769 -4.7386 -124.7324 -5.9509 114.1874 174.2222 -5.275 1.3361 -178.161 4.6098 -171.8444 177.0427 0.5885 179.7204 -0.7806 -1.5896 177.9095 -161.6246 14.9782 19.2787 -164.1186 99.4152 -143.0941 -19.2131 -80.2974 37.1932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 347.68659999999977 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3844915 0.1164405 0.1060443 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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 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0.11365 -0.00293 -0.03004 -0.00293 -0.11872 -0.00256 0.00634 0.00482 -0.01058 -0.02781 -0.03582 0.00029 -0.00304 -0.02779 -0.04990 -0.04559 0.05484 -0.07011 -0.02393 -0.00126 0.03961 -0.01225 -0.01321 0.03072 0.01403 -0.04408 -0.01300 -0.00690 -0.01015 -0.00364 -0.01127 0.00367 -0.00186 -0.01239 -0.00233 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -6.8429 1.9604 -6.1482 9.4058 -181.4447 -159.8850 -165.3726 2.1456 4.9630 -2.0135 -12.5439 9.0158 3.5282 2.1456 4.9630 -2.0135 -408.6929 82.7929 -26.7267 -2.4080 12.5827 -123.8029 15.7615 12.8914 -19.0544 -2.5964 -10748.3224 -2308.1607 -1445.7085 49.0197 -165.7216 221.3273 86.0170 -15.1077 76.9991 -2030.8647 -2033.7414 -632.1839 -43.8070 -5.1026 86.9675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.68659999999977 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3802429 0.1135141 0.1032342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 300 300 303 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 115107 LenC2= 20086 LenP2D= 62862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.24D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 303 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1538.09422469413 -1538.12923758351 -0.035012889375 -1538.52899741769 -0.399759834183 -1538.55781938241 -0.028821964722 -1538.66950076857 -0.111681386160 -1538.67556559097 -0.006064822399 -1538.67672770051 -0.001162109538 -1538.67691823514 -0.000190534632 -1538.67693398911 -0.000015753973 -1538.67726232722 -0.000328338107 -1538.67727525472 -0.000012927499 -1538.67726746219 0.000007792530 -1538.67727757087 -0.000010108682 -1538.67727789632 -0.000000325447 -1538.67727790284 -0.000000006519 -1538.67727790392 -0.000000001081 -1538.67727790398 -0.000000000063 -1538.67727790394 0.000000000045 -1538.67727790 18 1.533574045304e+03 -8.977349485918e+03 3.219187919602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. -2.69222213e+00 7.71269394e-01 -2.41890725e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.018322311 -0.028182410 0.023790219 0.003303594 -0.036881006 0.016030921 0.063279818 -0.001609533 0.021373249 0.006090156 0.011986810 0.041634849 -0.011452384 -0.003737667 -0.009183897 0.002480825 -0.004288933 0.005785683 -0.013366047 -0.012820340 0.000841810 0.002511023 -0.013637515 0.012267728 0.002834813 0.003547263 -0.008888588 0.003783368 -0.000360315 0.010136191 0.022239189 0.009164858 -0.016088618 -0.015785777 0.007707752 0.010686668 0.001670554 -0.001147251 -0.003827471 -0.002977564 0.000607753 0.000402355 0.013063936 0.022957436 -0.013302302 0.004081718 -0.005563310 -0.010476027 -0.022504978 0.003395698 -0.002991057 0.006819404 0.005536530 -0.012506089 0.000939090 -0.001546947 -0.000386204 -0.017690078 0.002246578 -0.009004585 -0.000362869 -0.002667208 0.003539294 -0.049881506 -0.008990372 -0.013891974 0.001397659 0.027940280 -0.017607263 0.020208269 0.010452271 0.006983648 -0.005129515 0.008465041 -0.017193043 -0.013661777 0.000469443 0.011750150 0.000598585 0.004118478 -0.006682026 0.001481899 0.003087198 -0.006605964 -0.000612833 -0.004950388 0.003970261 0.001129716 -0.001056433 -0.009823366 0.008003103 0.003155633 0.002904972 -0.000891175 -0.003679804 0.006216329 -0.000061752 0.006781756 -0.000180456 0.004958715 0.004642319 -0.000089984 0.003252881 -0.004695554 0.005188716 -0.004942078 -0.000032869 0.004622463 -0.003721845 0.004558498 -0.007312586 0.001482665 -0.003767870 -0.005228320 0.006172379 0.003401659 -0.001559932 -0.004887451 0.005402326 0.001384610 -0.007530743 -0.000945787 0.000070002 0.005116117 0.000532081 0.002131380 -0.002536323 -0.005715352 0.000647729 -0.004101717 0.004583093 -0.003820405 -0.003595836 -0.004803583 0.001657825 -0.003557158 -0.004063047 -0.001826419 0.008280127 0.000412382 -0.001125535 -0.004408208 0.004017541 0.002489448 0.001323137 -0.007514582 0.003255512 -0.015263161 -0.002900050 -0.006506022 0.000609363 0.003943874 -0.007010083 -0.003814558 -0.001605015 -0.010109789 -0.002697082 0.004048590 0.003465996 0.063279818 0.011574322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.71311924825 -1538.71314038569 -0.000021137437 -1538.71313843508 0.000001950605 -1538.71314060439 -0.000002169309 -1538.71314065265 -0.000000048258 -1538.71314065629 -0.000000003640 -1538.71314065662 -0.000000000331 -1538.71314065659 0.000000000030 -1538.71314065660 -0.000000000005 -1538.71314066 9 1.531976303851e+03 -8.915933324887e+03 3.189383109629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704550 -18.778678 -18.767109 -18.740310 -9.997887 -9.980700 -9.974590 -9.974567 -9.945921 -9.944379 -9.931105 -9.928765 -9.928487 -9.928141 -9.920874 -9.920522 -9.917570 -9.914204 -9.912471 -9.910395 -9.906746 -9.904596 -9.899994 -9.898076 -9.897862 -9.885009 -9.183514 -7.009161 -6.995562 -6.995367 -0.965242 -0.945993 -0.932225 -0.829152 -0.804535 -0.791050 -0.759684 -0.730986 -0.715693 -0.702380 -0.691595 -0.676033 -0.669602 -0.632768 -0.622511 -0.607258 -0.580692 -0.576450 -0.564934 -0.546801 -0.544925 -0.534015 -0.503040 -0.480717 -0.476875 -0.463521 -0.454851 -0.450144 -0.441030 -0.431491 -0.426991 -0.424398 -0.418065 -0.407870 -0.401503 -0.394731 -0.386186 -0.385564 -0.382248 -0.372918 -0.369119 -0.364233 -0.356872 -0.356077 -0.352630 -0.350418 -0.346600 -0.340856 -0.339045 -0.330620 -0.328746 -0.326168 -0.321147 -0.316842 -0.306100 -0.303977 -0.300644 -0.296803 -0.289189 -0.280309 -0.277568 -0.272352 -0.269440 -0.267488 -0.255602 -0.254665 -0.247581 -0.215954 -0.202933 -0.190558 -0.106371 -0.081033 -0.030484 -0.025813 0.020952 0.024175 0.055269 0.063179 0.067626 0.071447 0.078826 0.082767 0.086975 0.094236 0.098690 0.102310 0.106253 0.113088 0.114614 0.116183 0.118664 0.123846 0.127799 0.130670 0.136686 0.137830 0.142533 0.147269 0.150147 0.153656 0.159214 0.160811 0.164514 0.168109 0.170858 0.173652 0.176893 0.182577 0.185892 0.194695 0.195798 0.200401 0.210460 0.211415 0.214487 0.215984 0.219752 0.223635 0.229623 0.240583 0.243948 0.245001 0.250345 0.256521 0.258901 0.270203 0.277904 0.279229 0.280346 0.288042 0.289446 0.295020 0.303314 0.309263 0.310010 0.319571 0.322671 0.331531 0.337317 0.339908 0.349449 0.354031 0.360327 0.363410 0.368785 0.369909 0.372932 0.373740 0.381359 0.392107 0.394599 0.398284 0.407505 0.410008 0.419906 0.427268 0.430526 0.438796 0.444500 0.449765 0.452286 0.457758 0.463586 0.466900 0.470475 0.479756 0.484268 0.488993 0.489796 0.501414 0.507104 0.511009 0.518253 0.520917 0.536849 0.545345 0.550257 0.557110 0.563552 0.573144 0.591650 0.600312 0.611242 0.616359 0.619960 0.642116 0.651689 0.655442 0.672847 0.679231 0.692127 0.702553 0.708501 0.734982 0.743927 0.760838 0.779513 0.798387 0.806568 0.815503 0.817716 0.829688 0.848898 0.856775 0.860923 0.874470 0.878592 0.889745 0.910629 0.916716 0.925667 0.936135 0.947266 0.956570 0.963622 0.965664 0.979257 0.985198 1.006015 1.009898 1.013857 1.021892 1.032831 1.045912 1.049865 1.058979 1.066990 1.083762 1.088691 1.094418 1.106129 1.122038 1.128673 1.143670 1.155026 1.159744 1.171873 1.180965 1.193286 1.203399 1.216476 1.247435 1.248203 1.253567 1.263051 1.269434 1.281801 1.299222 1.303048 1.325213 1.343930 1.363725 1.383251 1.390850 1.423971 1.473264 1.532801 1.566437 1.610966 1.701976 1.726770 1.789085 5.882680 5.915419 5.943534 8.859260 22.346020 22.440439 22.480413 22.535432 22.547355 22.563681 22.587610 22.603336 22.615729 22.626084 22.633350 22.642229 22.647389 22.654550 22.689166 22.700654 22.708333 22.720184 22.736530 22.745549 22.753696 22.771818 41.552664 41.558178 41.564493 217.766594 137.016851 29.117275 29.116579 29.117390 15.955212 15.956256 15.958582 15.954884 15.953368 15.957930 15.953589 15.956362 15.958690 15.956452 15.957379 15.955169 15.956247 15.956984 15.952376 15.956324 15.957185 15.954479 15.955415 15.956527 15.955725 15.955338 21.398239 20.479418 20.497565 20.497281 2.560693 2.565208 2.602658 1.495633 1.693257 1.665578 1.855998 1.602172 1.549675 1.685625 1.601267 1.462043 1.608735 1.660856 1.459122 1.486245 1.442103 1.486258 1.444199 1.360975 1.399346 1.321476 1.673557 1.481336 1.311275 1.139499 1.308428 1.314892 1.135356 1.368826 1.243498 1.231135 1.201342 1.177491 1.425764 1.158865 1.490526 1.387300 1.274736 1.170660 1.382970 1.380416 1.336683 1.336787 1.201690 1.755694 1.309965 1.340181 1.415651 1.355279 1.413753 1.426212 1.360446 1.504274 1.466577 1.518264 1.424057 1.511008 1.622155 1.547471 1.537973 1.409699 2.277525 1.643528 2.103652 1.605567 1.793493 1.559063 2.322515 2.350927 1.671163 2.041150 1.867017 2.625743 1.548355 1.461186 1.098603 1.472321 1.172097 1.125528 1.322204 1.270097 1.267345 1.317570 1.201487 1.299220 1.342622 1.357327 1.436152 1.264320 1.269790 1.336879 1.217989 1.195713 1.191980 1.197381 1.396498 1.173589 1.335364 1.290669 1.558507 1.298425 1.253401 1.374920 1.405029 1.396499 1.468879 1.455798 1.440130 1.347768 1.400916 1.476721 1.396660 1.525765 1.377445 1.525514 1.615834 1.430213 1.632044 1.571585 1.547998 1.542459 1.391198 1.624379 1.618834 1.645411 1.552615 1.741324 1.344988 1.771487 1.393369 1.640321 2.030873 1.677766 1.440606 1.752979 1.660923 1.730033 1.875483 1.925197 2.053179 2.170158 2.121043 2.174536 1.838018 2.041761 1.611231 1.853137 2.001021 1.836641 2.068876 2.081438 2.235445 2.386135 2.183946 2.192121 2.563068 2.082393 2.357524 2.295440 1.983322 2.304707 2.544833 2.052140 2.112168 2.200516 2.219372 2.331708 2.067181 2.224556 2.340450 2.049671 2.047406 2.531167 2.158121 2.208283 2.079568 2.085864 2.052670 2.207864 2.507094 2.094638 2.202001 2.085354 2.565589 2.361698 2.313585 2.370094 2.436482 2.089487 2.483627 2.174141 2.722626 2.408273 2.284081 2.474055 2.282046 2.446015 2.586318 2.549260 2.580115 2.553846 2.558525 2.544728 2.818366 2.608037 2.551019 2.783321 2.894896 2.639231 2.862210 2.822953 2.815793 2.858346 2.953851 2.956588 2.820850 2.917386 2.779410 3.028865 3.090129 2.946516 3.025055 2.998368 2.939288 2.754289 2.896150 2.882919 2.731245 2.901876 2.864611 2.734346 2.752326 2.817615 2.775630 2.875121 2.966086 2.909232 2.813509 2.946367 2.773028 2.791121 2.727211 2.860327 2.818228 2.960193 2.986011 2.890031 2.868278 2.853881 2.994736 3.030234 3.134054 2.930602 3.172649 3.358946 3.095380 3.261798 3.367510 5.158005 5.169153 5.172670 16.518117 16.575253 16.513821 34.884866 57.415487 57.419459 57.413737 57.414115 57.414712 57.409444 57.403947 57.402229 57.384412 57.389048 57.389004 57.405479 57.395407 57.395528 57.395087 57.399368 57.390400 57.389894 57.395055 57.392938 57.392209 57.410723 105.842312 105.844338 105.843108 561.984590 1.531976303851D+03 PT60368.200S 2017-04-21T15:27:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74382 1.22404 0.97454 1.00948 1.08840 0.92124 1.80156 1.79036 1.79684 0.22711 0.22804 0.22778 0.91156 0.76903 0.84841 0.90977 0.69116 0.83932 1.13228 0.85943 0.94130 0.92556 1.04702 1.10855 1.31095 0.24365 0.37580 0.47184 1.13247 0.85920 0.97438 0.84626 1.07563 1.29897 1.02066 0.21730 0.43042 0.34276 1.13248 0.85917 0.97430 0.86205 1.20568 1.11302 1.07112 0.38690 0.36371 0.21345 1.17433 0.81374 0.71844 0.59840 0.86971 0.85972 0.85482 -0.00624 -0.00652 -0.09529 1.17433 0.81394 0.71476 0.65911 0.84646 0.87319 0.89533 0.00999 0.03757 0.14653 1.17417 0.81413 0.72745 0.54443 0.88580 0.89545 0.89359 0.05393 0.12840 0.13439 1.17434 0.81384 0.71997 0.54871 0.83546 0.87298 0.87931 -0.07036 -0.06941 -0.05193 1.17430 0.81389 0.71710 0.63844 0.85918 0.91686 0.85459 0.00215 0.15730 0.05005 1.17425 0.81389 0.71824 0.66368 0.87734 0.86640 0.90717 0.04326 -0.00224 0.08497 1.17414 0.81407 0.73327 0.57227 0.86944 0.92130 0.91167 0.03905 0.15700 0.15232 1.17416 0.81427 0.73287 0.60434 0.88167 0.93074 0.89671 0.13153 0.21212 0.16627 1.17421 0.81404 0.71652 0.67398 0.87597 0.92342 0.88926 0.06240 0.22189 0.16786 1.17422 0.81404 0.71588 0.69358 0.87347 0.87650 0.93700 0.07273 0.14159 0.23665 1.17436 0.81368 0.74038 0.52557 0.88945 0.76591 0.90260 0.12910 -0.06747 0.01184 1.17423 0.81409 0.71962 0.62923 0.86730 0.91411 0.90249 0.14157 0.22437 0.17857 1.17441 0.81365 0.75992 0.36727 0.90265 0.85534 0.82406 -0.08183 -0.17422 -0.12253 1.17423 0.81408 0.72237 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0.14030 0.21553 0.14494 1.17424 0.81407 0.71510 0.68888 0.86843 0.92068 0.88342 0.06189 0.21620 0.14727 1.17426 0.81406 0.71608 0.69178 0.86388 0.87582 0.92710 0.07560 0.12310 0.25150 1.17453 0.81371 0.73831 0.57226 0.86161 0.73632 0.89591 0.09269 -0.06641 0.03825 1.17428 0.81416 0.72017 0.63919 0.86839 0.90065 0.89003 0.14637 0.17902 0.16893 1.17443 0.81368 0.75923 0.39470 0.90012 0.84671 0.82420 -0.08719 -0.15694 -0.08712 1.17428 0.81414 0.72204 0.63624 0.88218 0.93866 0.84374 0.17054 0.29458 0.10120 1.17425 0.81417 0.72228 0.74111 0.92567 0.92251 0.85688 0.23977 0.22733 0.15791 1.17443 0.81388 0.75138 0.55480 0.89170 0.89380 0.79819 0.06046 0.18369 0.09655 1.17420 0.81423 0.71952 0.73848 0.93348 0.91701 0.87193 0.24800 0.23298 0.16723 1.17460 0.81387 0.79150 0.32882 0.86263 0.89742 0.71729 0.04588 0.03173 0.14797 1.17450 0.81375 0.73586 0.77330 0.92483 0.79725 0.81012 0.19655 0.03044 0.16069 1.17436 0.81390 0.74520 0.66276 0.89153 0.89314 0.83651 0.14142 0.22364 0.22400 1.17470 0.81367 0.79398 0.38595 0.76593 0.86285 0.80164 0.12318 0.04492 0.09613 1.17419 0.81426 0.72564 0.71544 0.89958 0.94880 0.89006 0.18869 0.23828 0.18590 0.51706 0.27316 0.51608 0.22853 0.51638 0.23282 0.51091 0.24880 0.51214 0.21280 0.51186 0.23466 0.51249 0.23705 0.51683 0.24288 0.51470 0.26627 0.51453 0.26526 0.51504 0.25291 0.51639 0.25969 0.51727 0.25146 0.50990 0.21377 0.51418 0.26781 0.50976 0.24511 0.51282 0.25052 0.51110 0.27323 0.51096 0.23217 0.50760 0.23406 0.51272 0.23824 0.51234 0.27630 0.50594 0.21822 0.48852 0.17777 0.50176 0.26110 0.50541 0.21995 0.50534 0.24580 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 Cl O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.055749 -0.456817 -0.231416 -0.209398 0.228476 -0.166182 -0.252645 0.327888 -0.169859 -0.165654 -0.348534 -0.521457 -0.490187 -0.513193 0.142829 -0.501199 0.618176 -0.577594 -0.781893 -0.218877 -0.817053 0.188285 -0.417295 -0.606472 0.137037 -0.780848 0.209772 0.255387 0.250803 0.240290 0.275065 0.253488 0.250463 0.240293 0.219031 0.220206 0.232043 0.223919 0.231275 0.276327 0.218015 0.245130 0.236657 0.215667 0.256877 0.258341 0.249042 0.211353 0.275841 0.333707 0.237135 0.274641 0.248864 0.00000 -2.51618306e+00 1.23384081e-01 -1.37238502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3955 0.3136 -3.4883 7.2917 -190.2841 -169.8297 -156.2371 16.8297 -6.9086 3.3002 -18.1671 2.2872 15.8799 16.8297 -6.9086 3.3002 -389.7093 30.5844 13.7581 50.2298 -27.8906 -63.5897 -24.7864 15.3401 -1.7219 -15.0482 -11361.8545 -2391.3148 -1530.1627 510.5223 -509.5798 485.8818 149.2314 -253.2986 146.5830 -2248.2883 -1890.4726 -633.2905 78.4595 -94.4278 84.6032 0 -1538.7131407 6.325E-9 2.598E-5 -13.5068066,1.7005095,11.8062971,12.5124706,-5.1363744,2.4536064 C01 [X(C22H27Cl1O3)] -2.5161831 0.1233841 -1.372385 @ 0.000007893 -0.000030378 -0.000000514 -0.000040312 -0.000006380 -0.000023209 -0.000030711 -0.000015954 -0.000002888 -0.000022541 0.000045312 0.000029796 0.000023333 0.000012390 -0.000014092 0.000011065 0.000012976 0.000004612 -0.000007769 -0.000006272 -0.000005105 0.000000689 -0.000025365 0.000018945 0.000006493 0.000006187 -0.000034210 -0.000034299 0.000000237 -0.000030826 -0.000013126 -0.000025744 0.000052190 0.000004239 0.000001230 0.000008300 0.000004831 -0.000010491 -0.000015548 0.000018914 -0.000030785 0.000025859 -0.000016850 0.000076087 0.000067028 0.000006332 0.000002693 0.000036215 0.000020819 -0.000067183 0.000009828 0.000016200 -0.000004048 -0.000047210 -0.000007304 0.000028581 0.000029383 0.000000961 -0.000018573 0.000023193 0.000004441 0.000022408 -0.000080249 0.000041004 0.000040247 -0.000038513 -0.000026059 0.000059587 -0.000053516 -0.000025854 -0.000022822 0.000012880 0.000014520 -0.000108952 -0.000014830 -0.000073345 0.000110847 -0.000062112 -0.000003514 0.000003295 0.000002812 -0.000000064 -0.000000927 0.000008221 0.000009479 0.000004905 -0.000011783 -0.000003689 0.000017899 0.000005263 0.000004591 -0.000003699 0.000008533 0.000006729 -0.000016918 0.000003299 0.000006712 -0.000010958 0.000005892 -0.000006683 0.000001390 0.000013681 0.000004426 -0.000008178 -0.000001862 0.000009184 -0.000005050 0.000005344 -0.000004928 0.000011197 -0.000000993 0.000001370 0.000013543 -0.000003856 0.000001526 0.000015072 -0.000006128 -0.000002611 0.000003122 0.000001492 0.000001378 0.000017874 0.000010474 0.000005722 0.000005131 -0.000010644 0.000005407 0.000006667 -0.000007764 0.000002823 0.000011519 -0.000003694 -0.000000002 0.000002947 -0.000009812 -0.000006277 -0.000005550 0.000016895 0.000007430 0.000001074 0.000007225 0.000003129 -0.000025659 0.000008182 0.000001965 -0.000004003 -0.000002735 0.000011763 -0.000000138 -0.000004988 0.000045195 -0.000019352 0.000017738 -0.000006859 -0.000034686 0.000018421 0.000022232 -0.000026351 0.000035380 347.68659999999977 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000016417 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.68659999999977 0 1 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28602.inp" -scrdir="/scratch/" chk=000016417-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 000016417 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000507 0.000121 0.048644 0.015944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.426130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2655.8607711516 322 744 322 100 100 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 53 53 53 1.00e+00 60 F C22H27ClO3 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 0 347.68659999999977 AuxInfo=1/0/N:26,21,19,13,16,14,18,12,20,24,25,10,11,9,6,7,17,23,22,8,5,15,1,4,3,2/CRV:9.3,10.3,11.3,17.3,18.3,19.3,24.1,25.1/rA:53ClOO1O1CCCCCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6s9;s7;s7s11;s6;s8s13;s2s8;s9;s5;s15s16;s5;s10;s8;s3s11;s1s17s20;s17s22;s4s15;s25;s6;s7;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s20;s21;s21;s21;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3802429 0.1135141 0.1032342 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= 23005 NPrTT= 115107 LenC2= 20086 LenP2D= 62862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.24D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 305 306 306 306 307 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1538.16400856177 -1537.47924638671 0.684762175053 -1537.64410950491 -0.164863118196 -1537.87297826027 -0.228868755357 -1538.64225113068 -0.769272870407 -1538.64162884536 0.000622285318 -1538.70506675355 -0.063437908192 -1538.71246915025 -0.007402396696 -1538.71280501587 -0.000335865625 -1538.71322039152 -0.000415375651 -1538.71325428493 -0.000033893404 -1538.71327204681 -0.000017761886 -1538.71327521552 -0.000003168707 -1538.71332376844 -0.000048552918 -1538.71333542874 -0.000011660301 -1538.71332979771 0.000005631029 -1538.71333594514 -0.000006147431 -1538.71333615713 -0.000000211996 -1538.71333616154 -0.000000004406 -1538.71333616199 -0.000000000455 -1538.71333616221 -0.000000000213 -1538.71333616222 -0.000000000013 -1538.71333616 22 1.531975288350e+03 -8.915931994459e+03 3.189382598795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 780000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.94D+02 2.15D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 4.11D+02 3.98D+00. 159 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.33D+00 8.07D-02. 159 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.78D-04 1.95D-03. 90 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 9.71D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.14D-11 1.99D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 4.84D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 735 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.073 -10.504 226.231 -20.095 -2.293 196.793 621.591 -32.193 429.661 -94.014 0.877 359.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15940.900S 2017-04-21T16:34:41.000+02:00 -100.70456 -18.77868 -18.76711 -18.74031 -9.99789 -9.98070 -9.97461 -9.97458 -9.94594 -9.94439 -9.93112 -9.92875 -9.92850 -9.92815 -9.92089 -9.92051 -9.91756 -9.91421 -9.91248 -9.91041 -9.90676 -9.90459 -9.89999 -9.89809 -9.89788 -9.88500 -9.18352 -7.00917 -6.99557 -6.99537 -0.96524 -0.94600 -0.93223 -0.82916 -0.80454 -0.79106 -0.75969 -0.73099 -0.71570 -0.70238 -0.69160 -0.67603 -0.66961 -0.63277 -0.62251 -0.60726 -0.58069 -0.57645 -0.56494 -0.54680 -0.54493 -0.53401 -0.50304 -0.48072 -0.47688 -0.46353 -0.45486 -0.45016 -0.44103 -0.43150 -0.42700 -0.42440 -0.41807 -0.40787 -0.40150 -0.39473 -0.38619 -0.38556 -0.38224 -0.37292 -0.36912 -0.36423 -0.35687 -0.35608 -0.35263 -0.35042 -0.34660 -0.34086 -0.33904 -0.33062 -0.32875 -0.32617 -0.32115 -0.31684 -0.30610 -0.30398 -0.30064 -0.29680 -0.28919 -0.28031 -0.27757 -0.27235 -0.26944 -0.26749 -0.25560 -0.25467 -0.24758 -0.21596 -0.20294 -0.19056 -0.10637 -0.08103 -0.03048 -0.02583 0.02095 0.02417 0.05526 0.06314 0.06762 0.07144 0.07882 0.08276 0.08697 0.09423 0.09869 0.10230 0.10625 0.11309 0.11461 0.11618 0.11866 0.12384 0.12780 0.13067 0.13669 0.13783 0.14253 0.14727 0.15014 0.15365 0.15920 0.16081 0.16451 0.16811 0.17085 0.17365 0.17688 0.18257 0.18589 0.19469 0.19579 0.20039 0.21046 0.21141 0.21449 0.21597 0.21975 0.22363 0.22962 0.24058 0.24392 0.24499 0.25035 0.25652 0.25889 0.27020 0.27790 0.27922 0.28033 0.28803 0.28943 0.29502 0.30331 0.30925 0.30999 0.31955 0.32267 0.33153 0.33732 0.33988 0.34943 0.35402 0.36032 0.36341 0.36877 0.36988 0.37291 0.37374 0.38135 0.39209 0.39459 0.39827 0.40750 0.41001 0.41990 0.42726 0.43052 0.43877 0.44449 0.44975 0.45228 0.45773 0.46358 0.46688 0.47046 0.47974 0.48424 0.48898 0.48980 0.50137 0.50709 0.51100 0.51822 0.52091 0.53684 0.54531 0.55024 0.55709 0.56353 0.57310 0.59161 0.60031 0.61121 0.61632 0.61996 0.64211 0.65169 0.65539 0.67282 0.67920 0.69212 0.70254 0.70849 0.73497 0.74391 0.76082 0.77950 0.79839 0.80657 0.81550 0.81772 0.82969 0.84889 0.85677 0.86092 0.87443 0.87857 0.88973 0.91063 0.91670 0.92565 0.93613 0.94726 0.95654 0.96362 0.96565 0.97926 0.98518 1.00599 1.00989 1.01385 1.02188 1.03282 1.04591 1.04987 1.05897 1.06698 1.08375 1.08869 1.09443 1.10613 1.12202 1.12867 1.14367 1.15501 1.15972 1.17186 1.18097 1.19327 1.20339 1.21647 1.24743 1.24819 1.25356 1.26305 1.26942 1.28179 1.29922 1.30306 1.32521 1.34390 1.36371 1.38326 1.39084 1.42397 1.47328 1.53281 1.56645 1.61096 1.70197 1.72675 1.78907 5.88265 5.91540 5.94350 8.85924 22.34601 22.44043 22.48041 22.53543 22.54736 22.56367 22.58760 22.60333 22.61573 22.62609 22.63335 22.64222 22.64739 22.65455 22.68916 22.70064 22.70832 22.72017 22.73652 22.74554 22.75368 22.77180 41.55266 41.55817 41.56449 217.76658 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 Cl O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.055659 -0.456747 -0.231390 -0.209397 0.228267 -0.166340 -0.252445 0.328040 -0.169994 -0.165810 -0.348472 -0.521346 -0.490346 -0.512848 0.142232 -0.501119 0.618037 -0.577533 -0.781762 -0.218699 -0.817087 0.188281 -0.417518 -0.606532 0.137230 -0.780823 0.209786 0.255347 0.250799 0.240351 0.275042 0.253413 0.250436 0.240362 0.219138 0.220175 0.232064 0.223951 0.231298 0.276375 0.218059 0.245134 0.236671 0.215670 0.256867 0.258302 0.249047 0.211341 0.275849 0.333719 0.237110 0.274622 0.248852 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 C C C C C C C C C C C C C C C C C C C C C C -0.055659 -0.123028 -0.231390 -0.209397 0.228267 0.043446 0.002902 0.328040 0.080804 0.074541 -0.073430 -0.017496 -0.030846 -0.060609 0.142232 -0.045871 0.618037 -0.083099 -0.084286 0.038168 -0.098397 0.188281 -0.417518 -0.330683 0.137230 -0.020238 0.00000 -2.60116302e+00 -2.69118009e-01 1.18001477e+00 3.32073341e+02 -1.05041017e+01 2.26231031e+02 -2.00949303e+01 -2.29345107e+00 1.96792532e+02 -4.1301 0.0020 0.0024 0.0027 6.1120 9.5197 40.4125 42.0029 55.8348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4022 41.9825 55.8140 66.6223 85.3711 108.2193 116.7904 118.6032 131.3402 153.0768 168.4464 188.5691 191.0471 208.0516 215.7729 227.8303 244.8503 254.1467 265.9682 269.7418 278.5049 284.6516 296.0600 331.9543 339.0839 343.6401 361.3480 377.9414 381.6571 398.2618 407.9329 434.3326 455.0780 468.0589 484.2067 512.2961 518.2373 539.0736 553.6333 575.9092 601.4290 609.4412 624.2101 667.0812 677.8397 693.3920 713.0885 733.4431 764.8123 774.4562 799.5355 808.3698 822.3866 836.3605 848.7386 860.5095 882.1518 899.7520 913.9537 918.4216 931.0699 934.4108 950.6712 958.9583 966.4843 983.0499 992.2002 996.0584 1003.7355 1012.4078 1034.3821 1042.9749 1049.1718 1059.8344 1068.8609 1070.7468 1075.3578 1087.6011 1099.9214 1103.3810 1115.3318 1123.7678 1142.5724 1158.9998 1166.5841 1170.1469 1187.6794 1205.5996 1212.4255 1217.7434 1225.7979 1249.6681 1259.1985 1268.2101 1272.5099 1278.3078 1282.7452 1289.4161 1305.1254 1311.2498 1325.5755 1332.8347 1335.8254 1338.0354 1342.3902 1348.3844 1360.3214 1363.8235 1369.8423 1388.8482 1393.2643 1436.2470 1442.9851 1451.2515 1457.7464 1466.5286 1469.6075 1472.1009 1477.2674 1485.7645 1486.9266 1489.1682 1564.1932 1596.1811 1610.8975 1612.0066 2916.1543 2963.4553 2979.2558 2983.6215 2987.3206 2989.1229 2992.2715 2993.9561 2995.8668 3005.0136 3043.8278 3052.7266 3063.6641 3069.5093 3075.5452 3076.9383 3077.5803 3091.2430 3095.1858 3099.9882 3103.1636 3130.0370 3132.3119 3152.0765 3158.2875 3208.1299 3560.5968 5.4677 5.8464 4.9177 3.7297 5.8819 2.9175 1.0816 5.5954 2.7910 4.5847 6.4138 2.8530 1.8252 2.4745 2.5434 2.3568 3.7618 1.9225 1.9038 2.5873 3.1868 1.1940 3.2893 3.0758 3.6473 3.2273 4.2679 4.1927 3.3761 3.2774 3.1584 3.5947 4.7390 3.4226 4.0095 4.6516 3.7081 5.3447 3.1188 3.3925 4.3388 3.1336 4.4181 3.0208 2.9662 3.2020 4.7478 3.4481 2.3882 2.4692 2.1962 1.9269 2.1190 2.6918 1.5990 2.0870 2.1986 2.4513 2.1194 1.7551 2.0000 2.1389 3.2915 1.9596 2.1740 2.1344 1.8129 1.9853 2.0375 1.8893 1.9943 2.2939 1.8367 1.9408 1.8824 1.8489 1.7342 2.1925 1.2249 1.8695 2.3050 1.6144 1.9822 2.8377 1.8034 2.3497 2.0542 1.4215 1.7422 1.8919 1.6544 1.4071 1.3502 1.8602 1.8214 1.6369 1.4200 1.4605 1.3718 1.5072 1.5020 1.5393 1.7776 2.3240 1.4064 2.0429 2.2357 1.4527 1.2316 1.2070 1.2374 1.0735 1.0614 1.2220 1.0861 1.0587 1.0735 1.0697 1.0676 1.0562 1.0839 1.0654 9.8935 7.5019 8.6499 9.3059 1.0800 1.0827 1.0368 1.0383 1.0408 1.0630 1.0803 1.0609 1.0649 1.0676 1.0990 1.0992 1.0993 1.0966 1.0980 1.0978 1.0906 1.0992 1.0839 1.0990 1.0613 1.1030 1.0915 1.0906 1.0927 1.1156 1.0661 0.0053 0.0061 0.0090 0.0098 0.0253 0.0201 0.0087 0.0464 0.0284 0.0633 0.1072 0.0598 0.0393 0.0631 0.0698 0.0721 0.1329 0.0732 0.0793 0.1109 0.1456 0.0570 0.1699 0.1997 0.2471 0.2245 0.3283 0.3529 0.2897 0.3063 0.3097 0.3995 0.5782 0.4418 0.5539 0.7193 0.5868 0.9151 0.5632 0.6630 0.9247 0.6857 1.0142 0.7920 0.8030 0.9070 1.4224 1.0929 0.8231 0.8726 0.8272 0.7419 0.8444 1.1094 0.6787 0.9105 1.0081 1.1692 1.0430 0.8722 1.0215 1.1003 1.7527 1.0617 1.1964 1.2153 1.0515 1.1605 1.2095 1.1409 1.2572 1.4702 1.1912 1.2844 1.2671 1.2489 1.1815 1.5280 0.8731 1.3410 1.6894 1.2012 1.5247 2.2458 1.4460 1.8956 1.7073 1.2173 1.5089 1.6530 1.4646 1.2947 1.2613 1.7628 1.7378 1.5760 1.3766 1.4307 1.3767 1.5269 1.5550 1.6111 1.8689 2.4515 1.4932 2.1884 2.4375 1.5920 1.3616 1.3717 1.4152 1.3048 1.3021 1.5164 1.3599 1.3415 1.3660 1.3658 1.3727 1.3738 1.4119 1.3921 14.2621 11.2612 13.2251 14.2476 5.4114 5.6019 5.4220 5.4457 5.4722 5.5957 5.6989 5.6029 5.6314 5.6799 5.9993 6.0356 6.0793 6.0876 6.1194 6.1235 6.0861 6.1885 6.1183 6.2225 6.0216 6.3671 6.3096 6.3842 6.4216 6.7649 7.9634 1.4696 1.4251 3.3277 0.2772 3.1212 0.3065 2.6961 0.7745 0.4847 2.4982 0.4100 1.3878 0.0791 1.2788 0.3570 0.5327 1.6478 1.7355 1.7363 5.9598 1.6062 119.6034 2.8484 8.2633 0.3067 1.0070 8.7658 6.8722 3.0533 0.7609 0.5070 4.1845 2.1646 2.0593 0.9579 7.4036 0.9829 2.3323 3.8364 11.7224 8.4413 9.0978 3.0158 2.2830 5.9886 2.2615 2.4171 19.3970 5.1317 2.1664 8.0444 2.0930 9.2602 7.1150 17.4232 33.3000 38.4652 4.4166 17.8415 27.8398 8.2870 24.0226 16.4737 4.1229 9.2340 2.8781 12.1387 5.2163 17.3976 3.0363 13.2362 10.6044 22.5857 13.5609 2.1537 12.4473 15.5959 2.3392 0.7319 26.1617 9.9086 3.0923 16.1615 9.4766 3.5362 4.5675 8.7441 4.0189 69.5987 50.0584 7.7019 3.3481 4.6950 10.8241 24.2690 15.4052 20.7094 10.5037 4.3824 0.5452 4.2380 13.2862 17.1505 28.6263 3.9481 8.3791 10.0703 6.1232 69.1491 26.9118 14.5753 23.3496 19.9702 8.5881 2.8939 9.0590 5.4997 4.8228 1.8648 7.0848 8.5861 26.7204 151.5739 201.0965 51.9523 54.7706 17.4126 21.9098 24.5969 19.5931 3.4797 32.8846 11.0008 32.2483 16.7972 41.0059 28.5530 14.1679 21.5709 44.5241 19.3355 23.2515 15.4885 16.7371 14.3269 12.0721 9.7419 8.1736 3.0979 0.9207 7.2003 9.3280 3.9074 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 -0.07 -0.03 -0.04 0.08 0.08 -0.03 0.32 0.01 -0.02 0.00 -0.02 -0.01 -0.06 -0.02 0.02 -0.08 -0.03 0.00 -0.10 -0.03 0.01 -0.02 0.00 0.02 -0.04 0.00 0.03 -0.07 0.00 -0.01 0.00 0.05 0.09 -0.10 -0.02 0.06 -0.09 -0.02 0.04 -0.06 -0.02 -0.02 0.03 0.04 0.02 -0.01 0.03 0.00 0.00 0.05 -0.04 0.02 -0.05 -0.08 -0.04 0.01 0.02 -0.09 -0.11 0.03 -0.02 0.06 -0.01 0.15 0.03 0.01 -0.05 0.07 0.00 0.10 -0.05 -0.02 0.06 -0.17 -0.02 0.16 -0.04 0.02 -0.10 -0.10 -0.03 -0.16 0.00 0.02 -0.03 0.03 0.03 -0.08 -0.04 -0.04 -0.01 0.12 0.14 -0.07 0.05 0.11 -0.17 -0.01 0.08 -0.12 -0.04 0.09 -0.07 -0.04 0.05 -0.06 0.01 0.02 -0.08 0.03 0.04 -0.02 0.08 0.05 0.01 0.11 -0.04 0.00 0.05 -0.10 0.04 -0.05 -0.10 -0.02 -0.04 -0.09 -0.01 -0.07 -0.09 -0.08 0.00 0.02 -0.14 -0.09 0.02 0.03 -0.12 0.03 -0.09 -0.17 0.03 0.00 0.11 0.00 0.15 0.00 -0.06 0.12 -0.12 -0.03 0.27 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