Gaussian 09 GINC-KIMIK2029 CBGUSER 000168847 EM64L-G09RevD.01 8-Sep-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 356.2646999999997 0 1 AuxInfo=1/0/N:23,21,22,16,25,13,20,14,24,15,17,26,9,8,10,19,18,12,11,4,3,5,6,7,2,1/E:(23,24)/CRV:3.3,11.3,17.3,21.1,23.1,24.1/rA:54SOO1OOO1O1CCCCCCCCCC3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s8;s9;s10;s8;s8;s11s13;s10;s9;s12;s3s11;s2s15s18;s12;s11;s16s17;s12;s17;s20;s4s24s25;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23313.inp" -scrdir="/scratch/" chk=000168847.chk nprocshared=4 mem=7GB #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 000168847 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 4 5 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 2 5 6 7 19 18 26 53 54 9 12 13 27 10 16 28 11 15 29 14 18 21 17 20 23 14 30 31 32 33 19 34 35 22 36 37 22 24 19 38 25 39 40 41 42 43 44 45 46 47 26 48 49 26 50 51 52 1.6437 1.6313 1.4511 1.4511 1.4035 1.2239 1.4241 0.9724 0.986 1.5587 1.5808 1.5559 1.1026 1.5301 1.5352 1.0959 1.5409 1.5244 1.1044 1.5246 1.5196 1.54 1.5353 1.5578 1.5476 1.5394 1.0939 1.0957 1.0978 1.0967 1.5366 1.0948 1.0955 1.4952 1.0967 1.0972 1.3446 1.5114 1.5255 1.0959 1.528 1.0986 1.0965 1.0955 1.0968 1.093 1.0875 1.0952 1.0948 1.0947 1.5252 1.0979 1.0975 1.5253 1.097 1.0971 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 5 5 6 1 26 1 9 9 9 12 12 13 8 8 8 10 10 16 9 9 9 11 11 15 10 10 10 14 14 18 8 8 8 17 17 20 8 8 8 14 14 30 11 11 11 13 13 32 10 10 10 19 19 34 9 9 9 22 22 36 12 12 22 3 3 11 2 2 2 15 15 18 12 12 12 25 25 39 11 11 11 41 41 42 16 16 17 12 12 12 45 45 46 17 17 17 26 26 48 20 20 20 26 26 50 4 4 4 24 24 25 1 1 1 1 1 1 2 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 19 53 54 12 13 27 13 27 27 10 16 28 16 28 28 11 15 29 15 29 29 14 18 21 18 21 21 17 20 23 20 23 23 14 30 31 30 31 31 13 32 33 32 33 33 19 34 35 34 35 35 22 36 37 36 37 37 22 24 24 11 19 19 15 18 38 18 38 38 25 39 40 39 40 40 41 42 43 42 43 43 17 44 44 45 46 47 46 47 47 26 48 49 48 49 49 26 50 51 50 51 51 24 25 52 25 52 52 103.4039 108.0729 108.5243 107.5264 107.9076 120.1507 120.304 107.5312 115.297 111.412 113.0213 105.6459 114.1743 106.7617 105.0276 109.0117 110.1062 109.6397 110.9802 109.338 107.7448 112.1123 119.7811 106.4201 104.1696 108.2789 105.4989 107.4938 98.6444 115.7061 116.5793 111.5949 106.4768 110.7633 108.2606 111.3436 109.1554 107.9563 109.3333 114.2157 110.3871 109.7065 107.9338 108.017 106.2463 110.719 110.3691 110.7068 109.3653 109.6616 105.9004 102.2629 111.4314 111.565 111.1033 112.635 107.8538 113.5945 109.0155 110.6496 108.7046 107.8569 106.7809 122.9369 117.1489 119.9136 124.6543 124.0877 111.1917 110.9758 112.0934 111.2139 102.8201 111.3167 108.1118 114.3554 109.5105 110.3618 107.7803 108.1829 106.3117 112.3583 110.1833 112.9356 106.3134 107.3724 107.3311 124.7541 115.71 119.5356 112.3486 111.8169 111.7085 106.7085 106.0297 107.884 111.8625 111.6267 109.609 108.7318 109.9505 104.8223 111.2123 110.6909 109.6764 110.1911 109.5803 105.3208 108.5522 109.4897 107.7322 111.2091 109.7491 110.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 5 6 7 2 6 7 1 1 1 53 53 53 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 8 8 8 16 16 16 28 28 28 8 8 8 10 10 10 28 28 28 9 9 9 15 15 15 29 29 29 9 9 9 11 11 11 29 29 29 10 10 10 18 18 18 21 21 21 10 10 14 14 21 21 10 10 10 14 14 14 18 18 18 8 8 20 20 23 23 8 8 8 17 17 17 23 23 23 8 8 8 17 17 17 20 20 20 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 9 9 36 36 37 37 12 12 24 24 12 12 12 22 22 22 3 3 3 11 11 11 12 12 12 39 39 39 40 40 40 17 17 17 48 48 48 49 49 49 20 20 20 50 50 50 51 51 51 1 1 1 1 1 1 2 2 2 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 2 2 5 5 5 19 19 19 26 26 26 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 19 19 19 54 54 54 15 18 38 24 25 52 10 16 28 10 16 28 10 16 28 17 20 23 17 20 23 17 20 23 14 30 31 14 30 31 14 30 31 11 15 29 11 15 29 11 15 29 22 36 37 22 36 37 22 36 37 14 18 21 14 18 21 14 18 21 19 34 35 19 34 35 19 34 35 13 32 33 13 32 33 13 32 33 3 19 3 19 3 19 41 42 43 41 42 43 41 42 43 22 24 22 24 22 24 25 39 40 25 39 40 25 39 40 45 46 47 45 46 47 45 46 47 11 32 33 11 32 33 11 32 33 2 18 38 2 18 38 2 18 38 17 44 17 44 17 44 16 44 16 44 26 48 49 26 48 49 2 15 38 2 15 38 26 50 51 26 50 51 26 50 51 4 25 52 4 25 52 4 25 52 4 24 52 4 24 52 4 24 52 -173.7922 -60.0007 71.8009 -47.2996 -161.4854 67.55 65.6611 179.9976 -58.8407 -179.7501 58.6776 -60.9656 -178.3688 59.6656 -58.7096 -48.2359 -170.2016 71.4232 66.0673 -55.8983 -174.2735 -44.4042 -164.0495 75.737 -173.9332 66.4216 -53.792 70.4712 -49.174 -169.3876 45.9773 -75.8482 167.3988 174.6981 52.8727 -63.8803 -68.6983 169.4763 52.7233 59.3724 -178.1513 -58.8358 -179.1923 -56.716 62.5995 -60.4736 62.0027 -178.6818 -43.1117 -164.4888 78.3676 -163.9028 74.7201 -42.4234 76.4222 -44.9548 -162.0984 -65.5949 172.909 59.8559 163.4456 41.9495 -71.1036 51.5049 -69.9911 176.9557 -171.9031 69.3367 -51.2797 -45.6187 -164.3788 75.0048 68.3166 -50.4435 -171.0599 59.3545 -61.8839 -178.8053 168.8602 47.6218 -69.2996 -68.5159 170.2457 53.3243 159.0945 -23.7689 44.509 -138.3544 -80.7404 96.3962 61.1876 179.5336 -60.4548 -175.4896 -57.1436 62.868 -47.2541 71.0919 -168.8965 14.4163 -165.2961 133.5233 -46.1892 -107.727 72.5606 168.6246 47.5593 -69.1418 47.9738 -73.0915 170.2075 -69.9136 169.021 52.32 -174.2004 -54.2394 66.7853 -52.4151 67.546 -171.4294 66.2211 -173.8178 -52.7932 -51.675 70.1546 -174.1266 71.489 -166.6815 -50.9626 -174.0244 -52.1948 63.524 148.9319 28.9085 -86.6246 -92.0764 147.9002 32.3671 29.0535 -90.9699 153.497 13.408 -166.3929 134.9586 -44.8423 -109.6175 70.5816 1.4881 -178.7181 -178.8071 0.9867 50.3086 172.4023 -71.9153 -129.413 -7.3193 108.3632 55.0403 174.2885 -67.8924 -122.1157 -2.8675 114.9517 -54.9233 67.9207 -176.2933 67.0932 -170.0628 -54.2768 -178.3381 -55.4942 60.2918 -173.9727 -53.46 68.522 62.2898 -177.1975 -55.2155 -51.9444 68.5683 -169.4497 176.2588 56.3006 -65.5189 53.1279 -66.8303 171.3502 -62.315 177.7268 55.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 19449 LenP2D= 60194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.87D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00222 0.00265 0.00395 0.00455 0.00517 0.00583 0.00629 0.00700 0.00783 0.01013 0.01270 0.01371 0.01470 0.01596 0.01683 0.01784 0.02214 0.02561 0.02698 0.02793 0.03069 0.03230 0.03675 0.03879 0.03948 0.04159 0.04347 0.04474 0.04565 0.04665 0.04725 0.04753 0.04819 0.04971 0.05023 0.05041 0.05125 0.05326 0.05361 0.05406 0.05441 0.05506 0.05584 0.05606 0.05654 0.05696 0.05897 0.06071 0.06132 0.06184 0.06422 0.06540 0.06766 0.07021 0.07697 0.07797 0.07824 0.08004 0.08085 0.08235 0.08590 0.08746 0.08781 0.09142 0.09272 0.09338 0.09506 0.10327 0.10818 0.11424 0.11829 0.12774 0.13378 0.13608 0.14227 0.14382 0.15207 0.15457 0.15880 0.15981 0.15997 0.16016 0.16029 0.16044 0.16101 0.16168 0.16229 0.16817 0.17507 0.17729 0.18414 0.18755 0.19835 0.20397 0.21821 0.21972 0.22189 0.22821 0.24098 0.25035 0.25684 0.26320 0.26424 0.27026 0.27213 0.27922 0.28230 0.28425 0.28607 0.28727 0.28830 0.28970 0.29285 0.29772 0.29927 0.30286 0.30445 0.31249 0.32089 0.32503 0.33253 0.33466 0.33854 0.33908 0.33926 0.33960 0.33982 0.33989 0.34018 0.34026 0.34034 0.34041 0.34047 0.34113 0.34128 0.34188 0.34233 0.34236 0.34270 0.34297 0.34339 0.34513 0.34594 0.34852 0.35058 0.35244 0.38087 0.43087 0.46020 0.52856 0.53642 0.72269 0.82740 0.91514 0.95466 RFO step: Lambda=-5.33888033D-08. 1 2 0.00082866 0.00000054 0.00000039 0.00000004 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 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 3.62496 3.34577 3.00788 3.04965 2.76233 2.39197 2.78809 1.87293 1.98577 2.95909 2.98207 2.94927 2.10679 2.91215 2.92051 2.09575 2.94955 2.93636 2.10818 2.91574 2.86991 2.96746 2.91731 2.96658 2.94943 2.93422 2.08830 2.09022 2.09460 2.08966 2.93088 2.08062 2.08702 2.85753 2.09528 2.10425 2.57115 2.88112 2.93324 2.10669 2.92201 2.09819 2.09073 2.08659 2.08575 2.08160 2.07844 2.08455 2.08793 2.08854 2.90642 2.08671 2.09596 2.90855 2.09186 2.09635 2.10517 1.73923 1.85488 1.85063 1.90123 1.93519 2.13742 1.95189 1.90115 1.86217 1.95412 1.97400 1.83893 1.96693 1.85208 1.86626 1.89859 1.92055 1.90954 1.93224 1.91429 1.88857 1.97656 2.09637 1.84469 1.82701 1.84677 1.85531 1.89930 1.77116 1.98214 2.06850 1.94221 1.79639 1.92308 1.89126 1.94899 1.88646 1.90104 1.91198 1.99964 1.91571 1.90653 1.89696 1.88811 1.85092 1.90841 1.90594 1.93831 1.91777 1.92337 1.86967 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2.99040 1.07522 2.87022 0.67590 -1.23928 0.91420 -1.28012 3.08788 -2.99497 1.20244 -0.94834 -0.75078 -2.83655 1.29585 1.19913 -0.88665 -3.03743 1.00958 -1.08931 3.13583 3.01878 0.91988 -1.13816 -1.18745 2.99684 0.93879 2.87622 -0.33656 0.79905 -2.41373 -1.35229 1.71812 1.04435 3.13384 -1.06186 -3.08848 -0.99899 1.08849 -0.85523 1.23426 -2.96145 0.24713 -2.90328 2.31076 -0.83965 -1.89636 1.23642 2.96818 0.85107 -1.17743 0.88432 -1.23278 3.02190 -1.18480 2.98128 0.95278 -2.97905 -0.89803 1.21582 -0.85120 1.22982 -2.93952 1.20885 -2.99331 -0.87946 -0.92821 1.16343 -3.06342 1.22151 -2.97004 -0.91371 -3.05933 -0.96769 1.08864 2.64596 0.52402 -1.49840 -1.52476 2.63648 0.61407 0.57542 -1.54652 2.71424 0.23263 -2.90225 2.37408 -0.76080 -1.89706 1.25124 0.03332 -3.11510 -3.09916 0.03560 0.89691 3.03423 -1.18739 -2.25324 -0.11592 1.94565 0.82542 2.95387 -1.28737 -2.24763 -0.11917 1.92277 -0.99748 1.10690 -3.12113 1.11492 -3.06389 -1.00874 -3.14032 -1.03595 1.01921 -3.05693 -0.93349 1.16042 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0.00004 0.00001 0.00003 0.00023 0.00019 0.00022 0.00029 0.00025 0.00028 0.00028 0.00024 0.00028 0.00010 0.00005 0.00008 0.00006 0.00002 0.00004 0.00005 0.00000 0.00003 0.00003 0.00003 0.00002 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 -0.00051 -0.00045 -0.00061 -0.00055 -0.00056 -0.00050 0.00018 0.00016 0.00015 0.00023 0.00021 0.00020 0.00020 0.00019 0.00017 0.00013 0.00002 0.00013 0.00002 0.00014 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00030 0.00029 0.00030 0.00029 0.00029 0.00030 0.00031 0.00030 0.00031 -0.00022 -0.00021 -0.00017 -0.00028 -0.00028 -0.00024 -0.00026 -0.00025 -0.00021 -0.00054 -0.00033 -0.00051 -0.00049 -0.00028 -0.00047 -0.00060 -0.00039 -0.00057 -0.00012 -0.00007 -0.00012 -0.00008 -0.00013 -0.00008 0.00000 -0.00005 0.00011 0.00006 -0.00001 -0.00002 -0.00001 -0.00012 -0.00013 -0.00011 0.00074 0.00058 0.00085 0.00068 0.00053 0.00080 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00007 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 0.00004 0.00004 0.00007 0.00004 0.00003 0.00007 0.00003 0.00003 0.00007 -0.00030 -0.00024 -0.00007 -0.00001 0.00013 0.00013 -0.00013 0.00001 0.00014 -0.00003 -0.00002 -0.00002 0.00001 0.00006 0.00001 0.00000 0.00009 -0.00015 -0.00001 -0.00007 -0.00016 0.00006 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00010 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00013 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00004 0.00000 0.00000 0.00003 0.00036 -0.00021 -0.00013 0.00005 -0.00018 0.00015 0.00002 0.00004 0.00005 -0.00003 -0.00004 0.00004 0.00000 0.00001 0.00003 0.00008 0.00004 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00011 -0.00004 0.00014 0.00012 0.00003 -0.00009 0.00000 0.00003 -0.00011 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00017 0.00008 0.00003 -0.00013 -0.00012 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00007 -0.00002 -0.00021 -0.00028 -0.00006 -0.00003 0.00029 0.00032 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00006 -0.00002 -0.00001 -0.00008 -0.00066 -0.00053 -0.00056 0.00035 0.00041 0.00032 0.00015 -0.00022 -0.00003 0.00004 0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00004 -0.00007 -0.00005 0.00000 -0.00003 -0.00001 -0.00014 -0.00016 -0.00018 -0.00007 -0.00009 -0.00011 -0.00011 -0.00013 -0.00015 0.00021 0.00029 0.00024 0.00014 0.00022 0.00018 0.00017 0.00025 0.00020 -0.00025 -0.00041 -0.00020 -0.00017 -0.00033 -0.00012 -0.00022 -0.00037 -0.00017 0.00016 0.00013 0.00016 0.00006 0.00002 0.00006 0.00011 0.00008 0.00011 0.00028 0.00020 0.00034 0.00035 0.00028 0.00042 0.00026 0.00019 0.00033 0.00026 0.00028 0.00023 0.00016 0.00018 0.00013 0.00012 0.00013 0.00009 -0.00003 -0.00007 -0.00007 0.00010 0.00007 0.00006 -0.00003 -0.00006 -0.00007 -0.00045 -0.00061 -0.00063 -0.00079 -0.00058 -0.00074 0.00021 0.00020 0.00018 0.00033 0.00032 0.00030 0.00027 0.00026 0.00023 0.00017 0.00009 0.00019 0.00011 0.00018 0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00029 0.00026 0.00028 0.00027 0.00024 0.00026 0.00026 0.00024 0.00025 -0.00016 -0.00014 -0.00011 -0.00021 -0.00018 -0.00015 -0.00020 -0.00017 -0.00014 -0.00095 -0.00048 -0.00097 -0.00082 -0.00035 -0.00084 -0.00103 -0.00055 -0.00104 -0.00017 -0.00016 -0.00015 -0.00014 -0.00017 -0.00016 -0.00002 -0.00003 0.00007 0.00006 -0.00009 -0.00011 -0.00008 -0.00017 -0.00019 -0.00016 0.00101 0.00058 0.00104 0.00117 0.00074 0.00120 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00009 -0.00001 0.00004 -0.00007 -0.00002 0.00003 -0.00008 0.00005 0.00004 0.00011 0.00005 0.00004 0.00011 0.00004 0.00003 0.00010 3.62467 3.34553 3.00781 3.04964 2.76246 2.39211 2.78796 1.87294 1.98590 2.95907 2.98204 2.94925 2.10679 2.91221 2.92053 2.09575 2.94964 2.93621 2.10817 2.91567 2.86975 2.96752 2.91731 2.96662 2.94944 2.93423 2.08831 2.09023 2.09458 2.08966 2.93098 2.08063 2.08702 2.85753 2.09528 2.10425 2.57115 2.88111 2.93332 2.10656 2.92199 2.09818 2.09073 2.08658 2.08575 2.08163 2.07844 2.08455 2.08793 2.08854 2.90646 2.08671 2.09597 2.90859 2.09186 2.09635 2.10520 1.73959 1.85467 1.85050 1.90128 1.93501 2.13757 1.95191 1.90119 1.86221 1.95409 1.97397 1.83896 1.96693 1.85209 1.86629 1.89868 1.92059 1.90948 1.93220 1.91427 1.88856 1.97655 2.09638 1.84470 1.82690 1.84673 1.85545 1.89942 1.77119 1.98205 2.06850 1.94224 1.79628 1.92308 1.89127 1.94901 1.88648 1.90100 1.91197 1.99961 1.91572 1.90656 1.89690 1.88814 1.85094 1.90838 1.90596 1.93828 1.91780 1.92337 1.86968 1.76142 1.98400 1.95644 1.94636 1.92352 1.89021 1.96534 1.91931 1.91025 1.91166 1.91143 1.84176 2.14679 2.03881 2.09754 2.21388 2.16081 1.90617 1.95825 1.94815 1.92005 1.83608 1.91342 1.88494 1.99013 1.89061 1.91223 1.89912 1.90262 1.86502 1.96627 1.90560 1.93090 1.88125 1.88063 1.89741 2.18006 2.03337 2.06974 1.94293 1.94038 1.94580 1.86802 1.87094 1.89239 1.95870 1.92666 1.93855 1.91124 1.86328 1.86189 1.93110 1.93728 1.90950 1.89444 1.92445 1.86603 1.84852 1.95689 1.91749 1.92931 1.90966 1.90126 1.42744 -2.88147 -0.58222 -0.67244 -2.61026 1.27164 2.69543 -1.53180 0.56038 3.13694 1.03125 -1.08556 -3.09690 1.06671 -1.00601 -0.85187 -2.97144 1.23902 1.18071 -0.93887 -3.01159 -0.78602 -2.84672 1.32904 -3.03475 1.18773 -0.91969 1.21151 -0.84919 -2.95661 0.85934 -1.28018 2.98044 3.09772 0.95820 -1.06436 -1.15701 2.98666 0.96409 0.99333 -3.11513 -1.02053 3.10579 -1.00267 1.09194 -1.09458 1.08014 -3.10844 -0.75804 -2.89522 1.37232 -2.85748 1.28853 -0.72712 1.32747 -0.80970 -2.82535 -1.09819 2.99060 1.07556 2.87058 0.67618 -1.23886 0.91446 -1.27994 3.08821 -2.99471 1.20272 -0.94810 -0.75062 -2.83638 1.29598 1.19924 -0.88651 -3.03734 1.00955 -1.08938 3.13575 3.01888 0.91995 -1.13810 -1.18748 2.99678 0.93873 2.87576 -0.33718 0.79842 -2.41452 -1.35286 1.71738 1.04457 3.13405 -1.06168 -3.08815 -0.99867 1.08878 -0.85496 1.23452 -2.96121 0.24730 -2.90319 2.31095 -0.83954 -1.89618 1.23651 2.96815 0.85104 -1.17746 0.88429 -1.23283 3.02187 -1.18479 2.98128 0.95279 -2.97877 -0.89777 1.21610 -0.85094 1.23006 -2.93926 1.20911 -2.99307 -0.87921 -0.92837 1.16329 -3.06353 1.22130 -2.97022 -0.91386 -3.05953 -0.96786 1.08850 2.64500 0.52354 -1.49937 -1.52558 2.63614 0.61322 0.57439 -1.54707 2.71320 0.23247 -2.90241 2.37394 -0.76094 -1.89723 1.25108 0.03331 -3.11513 -3.09910 0.03565 0.89681 3.03412 -1.18747 -2.25341 -0.11610 1.94549 0.82642 2.95445 -1.28633 -2.24646 -0.11843 1.92397 -0.99752 1.10687 -3.12116 1.11487 -3.06393 -1.00877 -3.14035 -1.03596 1.01919 -3.05697 -0.93347 1.16032 1.08019 -3.07949 -0.98570 -0.92917 1.19433 -2.99506 3.04614 0.98790 -1.11093 0.91642 -1.14182 3.04254 -1.12224 3.10271 1.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.008374 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.668194e-08 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 1 1 1 2 3 4 4 5 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 2 5 6 7 19 18 26 53 54 9 12 13 27 10 16 28 11 15 29 14 18 21 17 20 23 14 30 31 32 33 19 34 35 22 36 37 22 24 19 38 25 39 40 41 42 43 44 45 46 47 26 48 49 26 50 51 52 1.9182 1.7705 1.5917 1.6138 1.4618 1.2658 1.4754 0.9911 1.0508 1.5659 1.578 1.5607 1.1149 1.541 1.5455 1.109 1.5608 1.5539 1.1156 1.5429 1.5187 1.5703 1.5438 1.5698 1.5608 1.5527 1.1051 1.1061 1.1084 1.1058 1.551 1.101 1.1044 1.5121 1.1088 1.1135 1.3606 1.5246 1.5522 1.1148 1.5463 1.1103 1.1064 1.1042 1.1037 1.1015 1.0999 1.1031 1.1049 1.1052 1.538 1.1042 1.1091 1.5391 1.107 1.1093 1.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 5 5 6 1 26 1 9 9 9 12 12 13 8 8 8 10 10 16 9 9 9 11 11 15 10 10 10 14 14 18 8 8 8 17 17 20 8 8 8 14 14 30 11 11 11 13 13 32 10 10 10 19 19 34 9 9 9 22 22 36 12 12 22 3 3 11 2 2 2 15 15 18 12 12 12 25 25 39 11 11 11 41 41 42 16 16 17 12 12 12 45 45 46 17 17 17 26 26 48 20 20 20 26 26 50 4 4 4 24 24 25 1 1 1 1 1 1 2 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 19 53 54 12 13 27 13 27 27 10 16 28 16 28 28 11 15 29 15 29 29 14 18 21 18 21 21 17 20 23 20 23 23 14 30 31 30 31 31 13 32 33 32 33 33 19 34 35 34 35 35 22 36 37 36 37 37 22 24 24 11 19 19 15 18 38 18 38 38 25 39 40 39 40 40 41 42 43 42 43 43 17 44 44 45 46 47 46 47 47 26 48 49 48 49 49 26 50 51 50 51 51 24 25 52 25 52 52 99.6506 106.2765 106.0334 108.9324 110.8784 122.4653 111.8351 108.9279 106.6943 111.9626 113.102 105.3627 112.6966 106.1166 106.9291 108.7814 110.0392 109.4087 110.7091 109.6808 108.2069 113.2486 120.1132 105.693 104.6797 105.8122 106.3016 108.8219 101.4798 113.5684 118.5166 111.2802 102.9257 110.1845 108.3612 111.6688 108.0864 108.9215 109.5481 114.5708 109.7619 109.2363 108.6877 108.1809 106.0498 109.344 109.2022 111.057 109.8799 110.2011 107.1244 100.9122 113.6705 112.0943 111.5259 110.2161 108.303 112.6043 109.9689 109.4496 109.5293 109.5173 105.5266 123.003 116.8135 120.1816 126.8496 123.8012 109.2172 112.2111 111.6367 110.0144 105.2016 109.6144 107.9805 114.0256 108.3253 109.5634 108.8113 109.0117 106.8568 112.6586 109.1824 110.6326 107.7884 107.7507 108.7151 124.908 116.5037 118.5872 111.3248 111.1761 111.4848 107.0289 107.1959 108.4254 112.2243 110.3908 111.0698 109.5067 106.7595 106.6771 110.6451 110.9978 109.4062 108.5425 110.2632 106.9155 105.9136 112.1179 109.8607 110.5424 109.4159 108.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 5 6 7 2 6 7 1 1 1 53 53 53 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 8 8 8 16 16 16 28 28 28 8 8 8 10 10 10 28 28 28 9 9 9 15 15 15 29 29 29 9 9 9 11 11 11 29 29 29 10 10 10 18 18 18 21 21 21 10 10 14 14 21 21 10 10 10 14 14 14 18 18 18 8 8 20 20 23 23 8 8 8 17 17 17 23 23 23 8 8 8 17 17 17 20 20 20 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 9 9 36 36 37 37 12 12 24 24 12 12 12 22 22 22 3 3 3 11 11 11 12 12 12 39 39 39 40 40 40 17 17 17 48 48 48 49 49 49 20 20 20 50 50 50 51 51 1 1 1 1 1 1 2 2 2 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 2 2 5 5 5 19 19 19 26 26 26 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 19 19 19 54 54 54 15 18 38 24 25 52 10 16 28 10 16 28 10 16 28 17 20 23 17 20 23 17 20 23 14 30 31 14 30 31 14 30 31 11 15 29 11 15 29 11 15 29 22 36 37 22 36 37 22 36 37 14 18 21 14 18 21 14 18 21 19 34 35 19 34 35 19 34 35 13 32 33 13 32 33 13 32 33 3 19 3 19 3 19 41 42 43 41 42 43 41 42 43 22 24 22 24 22 24 25 39 40 25 39 40 25 39 40 45 46 47 45 46 47 45 46 47 11 32 33 11 32 33 11 32 33 2 18 38 2 18 38 2 18 38 17 44 17 44 17 44 16 44 16 44 26 48 49 26 48 49 2 15 38 2 15 38 26 50 51 26 50 51 26 50 51 4 25 52 4 25 52 4 25 52 4 24 52 4 24 52 4 24 81.8243 -165.0655 -33.3263 -38.5484 -149.58 72.8414 154.4285 -87.7533 32.1096 179.7314 59.0846 -62.2005 -177.4399 61.1191 -57.6403 -48.8061 -170.247 70.9936 67.6495 -53.7914 -172.5508 -45.0272 -163.0954 76.1591 -173.8745 68.0574 -52.6881 69.4209 -48.6473 -169.3928 49.2242 -73.3659 170.7525 177.4783 54.8882 -60.9934 -66.3012 171.1087 55.227 56.9278 -178.4606 -58.4604 177.9585 -57.4299 62.5703 -62.7026 61.909 -178.0908 -43.4419 -165.891 78.6188 -163.7249 73.826 -41.6642 76.0521 -46.397 -161.8872 -62.9373 171.3372 61.6053 164.4517 38.7262 -71.0057 52.3799 -73.3456 176.9226 -171.599 68.895 -54.3358 -43.0164 -162.5225 74.2468 68.7049 -50.8012 -174.0319 57.8448 -62.4131 179.6697 172.9635 52.7055 -65.2117 -68.036 171.7061 53.7889 164.7951 -19.2837 45.782 -138.2968 -77.4803 98.4409 59.8371 179.5561 -60.8402 -176.9569 -57.2379 62.3658 -49.0011 70.7179 -169.6784 14.1593 -166.3459 132.3966 -48.1087 -108.6532 70.8416 170.0641 48.7628 -67.4616 50.668 -70.6333 173.1423 -67.8838 170.8149 54.5905 -170.6872 -51.4533 69.6612 -48.7703 70.4636 -168.422 69.2622 -171.5039 -50.3895 -53.1824 66.6598 -175.5212 69.9872 -170.1706 -52.3516 -175.2867 -55.4445 62.3745 151.6021 30.0239 -85.8521 -87.3623 151.0594 35.1834 32.969 -88.6093 155.5147 13.329 -166.2869 136.025 -43.5908 -108.6935 71.6907 1.9094 -178.4822 -177.569 2.0395 51.389 173.8487 -68.0323 -129.1012 -6.6415 111.4775 47.2928 169.2445 -73.7609 -128.7796 -6.828 110.1667 -57.1512 63.4206 -178.8277 63.8802 -175.548 -57.7963 -179.9271 -59.3553 58.3964 -175.1493 -53.4848 66.4869 61.8914 -176.4441 -56.4725 -53.2364 68.428 -171.6003 174.5278 56.5997 -63.6582 52.5043 -65.4238 174.3183 -64.3017 177.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2646999999997 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.39621 -18.84268 -18.83274 -18.79250 -18.79051 -18.77890 -18.75268 -10.00248 -9.99080 -9.94345 -9.92576 -9.91927 -9.91200 -9.90602 -9.90545 -9.90503 -9.90114 -9.90056 -9.89937 -9.89632 -9.89518 -9.89408 -9.89167 -9.88846 -9.88804 -9.88402 -7.99448 -6.01292 -6.01227 -6.01152 -1.16193 -1.02363 -1.01119 -1.00487 -0.98997 -0.94385 -0.81679 -0.78452 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AuxInfo=1/0/N:23,21,22,16,25,13,20,14,24,15,17,26,9,8,10,19,18,12,11,4,3,5,6,7,2,1/E:(23,24)/CRV:3.3,11.3,17.3,21.1,23.1,24.1/rA:54SOO1OOO1O1CCCCCCCCCC3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s8;s9;s10;s8;s8;s11s13;s10;s9;s12;s3s11;s2s15s18;s12;s11;s16s17;s12;s17;s20;s4s24s25;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6038141 0.0715686 0.0678580 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= 300 300 302 303 304 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 19192 LenP2D= 59307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.17D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 292 292 292 292 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1587.43009735566 -1587.63777192587 -0.207674570213 -1584.94583302639 2.691938899477 -1588.01676016222 -3.070927135828 -1588.10768407140 -0.090923909182 -1588.20050204677 -0.092817975362 -1588.32008603340 -0.119583986633 -1588.33978109482 -0.019695061422 -1588.34065245475 -0.000871359926 -1588.34092132502 -0.000268870269 -1588.34094346578 -0.000022140767 -1588.34095331833 -0.000009852544 -1588.34108467796 -0.000131359629 -1588.34108235044 0.000002327512 -1588.34109008810 -0.000007737660 -1588.34109486390 -0.000004775801 -1588.34109592770 -0.000001063791 -1588.34109596770 -0.000000040001 -1588.34109597298 -0.000000005279 -1588.34109597329 -0.000000000313 -1588.34109597337 -0.000000000081 -1588.34109597333 0.000000000037 -1588.34109597 22 1.584171384273e+03 -9.208122874424e+03 3.293670540909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 1.07626211e+00 -1.24451710e+00 -6.91974530e-02 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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006364054 -0.034821691 0.023700047 -0.013953785 -0.079841873 0.034506438 -0.024072972 -0.034210132 -0.010550308 0.019582683 0.021238427 0.016430586 -0.041933501 -0.012615926 0.056738937 0.091516282 0.116616444 0.056890181 -0.069282004 0.012508103 -0.150900504 0.000340570 0.000253216 0.004380822 0.002864717 0.000344570 -0.007535045 0.010246724 0.005290480 0.009953690 0.002420449 0.008280836 -0.013351253 -0.004194553 -0.003881028 -0.000693318 0.001096680 0.005345283 0.003239055 0.000288788 -0.008172587 -0.002007834 0.011413292 0.014153579 -0.009976030 -0.000084121 -0.000785957 0.004615872 0.006077795 -0.004948540 -0.004047280 0.005267049 -0.006772611 0.015232319 0.036179016 0.018313744 -0.005552960 0.000241536 -0.001715835 -0.001352239 -0.003874877 0.000862023 0.005277172 -0.006435167 0.003093891 -0.000364948 0.000798201 -0.002072634 0.002455926 0.000463179 0.002877213 0.000191967 -0.004908820 -0.002524387 -0.000386879 -0.011076729 -0.008665632 0.004326953 0.001859148 0.003606985 -0.007390288 -0.000114974 -0.000225365 0.008087834 0.002908986 -0.004668806 -0.006416262 0.002098597 -0.000784176 0.007604882 0.005063822 -0.003411020 -0.002897150 -0.001981376 0.001740349 -0.006954670 -0.001004441 -0.006392153 0.002029664 0.000026956 0.006208896 0.000667886 -0.004098659 -0.000444697 0.004027755 -0.005730184 0.005764583 0.001386789 -0.005666426 0.000272378 -0.008945550 -0.001952354 0.001669128 -0.009371742 -0.004090647 0.001573885 -0.006832494 -0.003136058 -0.006363967 0.002090280 -0.003747825 0.004762695 0.002723793 -0.001398377 -0.005637874 -0.001259637 0.006037714 0.001916730 0.000892802 0.003394878 0.007624366 -0.000906893 0.005227930 0.003407078 0.000645050 -0.005193487 0.003106205 0.002532700 -0.000807067 -0.007582337 0.000390262 -0.002380523 0.004728046 -0.002463297 0.006474954 -0.004371088 0.006112722 0.001712279 0.003094073 0.007157891 0.004522021 -0.004710871 -0.006299046 -0.009278650 -0.000628313 -0.010547223 0.014214995 -0.006510138 -0.006916132 -0.005577611 -0.005893568 -0.000371292 0.150900504 0.021696227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1588.44546639526 -1588.44547373412 -0.000007338854 -1588.44547165483 0.000002079291 -1588.44547392976 -0.000002274930 -1588.44547395084 -0.000000021082 -1588.44547397869 -0.000000027853 -1588.44547398252 -0.000000003830 -1588.44547398312 -0.000000000597 -1588.44547398315 -0.000000000030 -1588.44547398316 -0.000000000014 -1588.44547398 10 1.581592822693e+03 -9.082294565164e+03 3.232399545997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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29.117496 29.118097 29.118214 15.953775 15.956621 15.960513 15.956252 15.956509 15.955791 15.958565 15.956980 15.956930 15.957995 15.955652 15.955157 15.956699 15.956365 15.956894 15.956424 15.954915 15.955265 15.955631 18.409951 17.471914 17.477393 17.481039 2.559794 2.650462 2.642620 2.798305 2.519102 2.883572 1.371644 1.365939 1.437573 1.398333 1.485707 1.549210 1.504302 1.645048 2.061819 1.925993 1.606299 1.743965 1.458609 1.524576 1.390294 1.479197 1.430209 1.665068 1.419368 1.745780 1.402990 1.376725 1.803311 1.762523 1.380409 2.132900 1.113176 1.427509 1.353758 1.234898 1.293976 1.154155 1.497333 1.211195 1.452275 1.300831 1.358508 1.314517 1.270245 1.242255 1.827387 1.435870 1.322526 1.212847 1.574353 1.667200 1.461517 1.399527 1.378602 1.267973 1.280284 1.234117 1.826664 1.301014 1.968286 2.271778 1.972879 1.848147 1.738038 2.309305 1.963842 1.708011 2.360522 1.612107 2.279375 2.089797 1.321639 3.574740 2.114743 3.347161 3.316829 1.431553 3.087879 1.447040 1.494212 1.125229 1.272254 1.372227 1.291986 1.183073 1.136603 1.304924 1.433391 1.197126 1.137684 1.305041 1.204364 1.456949 1.069217 1.268425 1.465719 1.380467 1.273301 1.343714 1.465087 1.485445 1.375339 1.554587 1.395488 1.514883 1.439673 1.352923 1.571118 1.402090 1.329846 1.387578 1.428487 1.460712 1.433036 1.566800 1.308528 1.509880 1.446602 1.491514 1.566238 1.399577 1.611610 1.515989 1.549832 1.690000 1.655947 1.670537 1.456654 1.755999 1.487675 1.765526 1.729983 1.898133 1.732873 1.501859 1.690405 1.845566 1.795836 1.763245 1.798907 1.859445 1.786816 2.023835 2.008662 2.083348 2.074626 2.112537 2.224732 2.074769 2.307129 2.228568 2.330837 2.432911 2.047762 2.335609 2.204630 2.458805 1.876845 2.599391 2.433134 2.335653 2.428705 2.452694 2.134359 2.176216 2.388671 1.987287 2.118072 2.048646 2.231937 2.195864 2.254679 2.341570 2.254860 2.029055 2.048177 2.050307 2.278941 2.224796 2.149411 2.103242 2.244125 2.291543 2.296809 2.228095 2.389215 2.393212 2.304622 1.980330 2.196302 2.387543 2.215571 2.309203 2.374269 2.493262 2.333520 2.345661 2.664909 2.338626 2.608043 2.526407 2.484977 2.563334 2.557793 2.809739 2.760384 2.738904 2.799332 2.938338 2.884579 2.977723 2.864007 2.954866 2.831865 2.989084 2.981483 2.945128 3.014955 3.050065 3.037447 2.969850 2.911697 2.880466 2.941861 2.865304 2.892120 2.948808 2.812470 2.914815 2.866601 2.973540 2.673025 2.860725 2.689666 2.783235 2.766594 2.898965 2.823188 2.733966 2.762900 2.842467 2.840918 2.908319 2.758814 2.851306 3.066305 2.980844 2.905376 2.943261 3.401021 4.086064 3.266948 3.178869 4.318431 3.357971 3.221626 3.255477 4.311444 3.654950 3.502801 4.913722 4.784481 5.232425 13.808987 13.838670 13.891935 29.615339 57.416619 57.412098 57.413187 57.402901 57.414247 57.408878 57.409725 57.401273 57.398372 57.405657 57.386071 57.379542 57.381950 57.390836 57.395141 57.399276 57.398609 57.394655 57.405886 105.855830 105.854122 105.850593 105.842980 105.846668 105.840143 495.152236 1.581592822693D+03 PT47815.600S Fri Sep 8 15:30:03 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74097 1.22751 0.97486 1.00709 1.20493 0.21182 1.79888 1.79824 1.79945 0.20800 0.20848 0.20775 0.73729 0.72483 0.74410 0.36385 0.40617 0.32384 1.13229 0.85937 0.93233 0.94224 1.11831 1.08224 1.26502 0.31997 0.37195 0.44643 1.13250 0.85914 0.98000 0.84129 1.24592 1.16483 0.97496 0.33997 0.25509 0.32564 1.13228 0.85949 0.94232 0.90816 0.97685 1.24694 1.24443 0.21343 0.45929 0.44113 1.13237 0.85935 0.94729 0.94451 1.10276 1.15436 1.19935 0.36034 0.40324 0.45893 1.13259 0.85895 0.96935 1.01007 1.09841 1.08172 1.21246 0.35582 0.34185 0.42468 1.13259 0.85895 0.96855 1.00044 1.17267 1.22888 0.99096 0.41122 0.43172 0.28776 1.17434 0.81395 0.71674 0.62292 0.85674 0.85582 0.89739 0.00761 0.04526 0.10804 1.17427 0.81391 0.71817 0.59496 0.86221 0.86830 0.90809 0.05385 0.03825 0.14395 1.17426 0.81389 0.71285 0.63323 0.88235 0.86367 0.89876 0.04705 0.02576 0.14397 1.17425 0.81382 0.72095 0.53233 0.86710 0.89570 0.86099 -0.08770 -0.02320 -0.10424 1.17434 0.81373 0.71403 0.63375 0.86150 0.86441 0.85406 -0.02405 -0.06276 -0.09873 1.17423 0.81410 0.71827 0.65561 0.87482 0.88040 0.92558 0.13069 0.15041 0.23226 1.17424 0.81409 0.72071 0.66242 0.85940 0.90791 0.91391 0.08984 0.17877 0.22617 1.17419 0.81407 0.71876 0.65939 0.85466 0.91408 0.93404 0.07352 0.16888 0.27382 1.17420 0.81411 0.72308 0.65931 0.89579 0.89334 0.91515 0.10659 0.12147 0.20344 1.17440 0.81387 0.74804 0.39055 0.90621 0.89671 0.77593 -0.10165 -0.26420 0.16999 1.17463 0.81356 0.79448 0.39187 0.90715 0.87780 0.68266 0.10124 0.06715 0.19531 1.17431 0.81389 0.74144 0.56793 0.75541 0.93045 0.91826 0.00418 0.08150 0.11231 1.17426 0.81408 0.72112 0.65236 0.86196 0.90709 0.90555 0.06417 0.21319 0.21874 1.17418 0.81421 0.72198 0.72825 0.93997 0.93832 0.85538 0.25605 0.25525 0.13785 1.17436 0.81396 0.74241 0.58461 0.90337 0.93222 0.78207 0.14730 0.15767 0.26293 1.17420 0.81417 0.72183 0.73327 0.93078 0.92355 0.87208 0.27307 0.24396 0.16082 1.17419 0.81408 0.72210 0.68179 0.87733 0.91674 0.91387 0.12361 0.21543 0.23271 1.17424 0.81411 0.72321 0.63290 0.88248 0.87843 0.92675 0.17832 0.08938 0.20401 1.17439 0.81409 0.74533 0.51361 0.74785 0.89001 0.93164 -0.02458 0.05717 0.20487 0.51993 0.27472 0.52366 0.21287 0.52028 0.23784 0.52282 0.24489 0.52077 0.25019 0.51827 0.26276 0.51722 0.24797 0.51755 0.22092 0.51296 0.22658 0.51783 0.25387 0.51699 0.26201 0.51405 0.20533 0.51894 0.26645 0.52039 0.25946 0.51541 0.24263 0.51189 0.24191 0.51541 0.23845 0.52169 0.25280 0.51657 0.24662 0.51652 0.25346 0.51725 0.25835 0.51623 0.24283 0.51402 0.25175 0.51638 0.25135 0.51958 0.28376 0.52506 0.26507 0.50010 0.16650 0.46530 0.11700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.311947 -0.470156 -0.119351 -0.424338 -0.562505 -0.485901 -0.483729 -0.098816 -0.175944 -0.195784 0.350017 0.269719 -0.556369 -0.547465 -0.585409 -0.506468 0.490148 -0.005842 -0.099696 -0.532522 -0.821444 -0.500900 -0.847726 -0.671845 -0.503829 -0.054381 0.205352 0.263466 0.241887 0.232293 0.229045 0.218975 0.234805 0.261533 0.260457 0.228297 0.221001 0.280616 0.214614 0.220149 0.241959 0.246205 0.246143 0.225514 0.236808 0.230013 0.224406 0.240937 0.234227 0.232266 0.196654 0.209875 0.333397 0.417694 0.00000 -18.80769 -18.76207 -10.03159 -9.99424 -9.95560 -9.95127 -9.93477 -9.93150 -9.93110 -9.92288 -9.92071 -9.91990 -9.91949 -9.91283 -9.91205 -9.91175 -9.90888 -9.90481 -9.90332 -9.89943 -9.89687 -7.93496 -5.95465 -5.95378 -5.95238 -1.03796 -1.00892 -0.94727 -0.93374 -0.92918 -0.92590 -0.82154 -0.78910 -0.74604 -0.73934 -0.71360 -0.69555 -0.68277 -0.66085 -0.64616 -0.63315 -0.62920 -0.62275 -0.58085 -0.56900 -0.56744 -0.53931 -0.52475 -0.52040 -0.51205 -0.49500 -0.48521 -0.47545 -0.46509 -0.45433 -0.44787 -0.44308 -0.43671 -0.43042 -0.42487 -0.41503 -0.40834 -0.40622 -0.39791 -0.39216 -0.38748 -0.38200 -0.37744 -0.37277 -0.36911 -0.36522 -0.35879 -0.35494 -0.35171 -0.34814 -0.34115 -0.33674 -0.33582 -0.33118 -0.32406 -0.31989 -0.31844 -0.30894 -0.30338 -0.29901 -0.29659 -0.29540 -0.29195 -0.28794 -0.28635 -0.27838 -0.27669 -0.26770 -0.26437 -0.26111 -0.23855 -0.22320 -0.21360 -0.15600 -0.12009 -0.09155 -0.03707 -0.02415 0.01800 0.03577 0.04608 0.04986 0.05624 0.06611 0.06829 0.07870 0.08194 0.08465 0.09184 0.09272 0.10081 0.10227 0.10647 0.11126 0.11336 0.12026 0.12095 0.12229 0.12644 0.13066 0.13238 0.13857 0.13981 0.14144 0.14889 0.15454 0.15802 0.16300 0.16505 0.17143 0.17434 0.17472 0.18042 0.18178 0.18513 0.19300 0.19979 0.20641 0.20861 0.21017 0.21738 0.22186 0.22346 0.22823 0.23231 0.23910 0.24987 0.25319 0.25547 0.26713 0.27500 0.27989 0.29011 0.29847 0.30265 0.30461 0.30743 0.31511 0.32449 0.32991 0.33390 0.34106 0.34845 0.35130 0.35867 0.37121 0.37257 0.37907 0.38485 0.38636 0.39379 0.39886 0.40509 0.40791 0.41354 0.41771 0.43062 0.43262 0.43942 0.44175 0.45396 0.45576 0.46324 0.46767 0.47388 0.47638 0.48067 0.48752 0.49797 0.50242 0.51021 0.51202 0.52548 0.53263 0.54297 0.54573 0.54873 0.55972 0.57560 0.58748 0.59045 0.60020 0.60922 0.61399 0.61712 0.62441 0.63337 0.63974 0.64423 0.68236 0.68414 0.70689 0.71217 0.71419 0.72242 0.73272 0.74725 0.75817 0.77498 0.79354 0.79828 0.80756 0.82414 0.83123 0.84935 0.85779 0.86705 0.87370 0.88218 0.88839 0.89051 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74112 1.22726 0.97851 1.00491 1.19356 0.46050 1.79668 1.79507 1.79622 0.20917 0.20958 0.20837 0.69030 0.66950 0.69706 0.41371 0.42016 0.30117 1.13273 0.85895 0.97163 0.96438 0.91192 1.29676 1.08800 0.25689 0.49367 0.39712 1.13247 0.85921 0.96637 0.88022 1.18210 1.19212 1.01444 0.32071 0.33310 0.37737 1.13237 0.85943 0.94589 0.92406 0.96477 1.23652 1.23123 0.24330 0.46349 0.44397 1.13262 0.85910 0.96530 0.96563 1.15047 0.88471 1.31149 0.43000 0.28880 0.55517 1.13292 0.85875 0.99394 1.01176 0.98033 1.13695 1.13055 0.35808 0.42877 0.42777 1.13290 0.85883 0.98682 1.01170 1.18364 1.22310 0.84458 0.47280 0.48254 0.29247 1.17436 0.81396 0.71591 0.63167 0.85564 0.85215 0.89330 0.00478 0.03780 0.11210 1.17430 0.81393 0.71744 0.60817 0.85171 0.86612 0.90395 0.04526 0.04138 0.15283 1.17433 0.81394 0.71489 0.63632 0.87230 0.84495 0.89882 0.06509 0.01515 0.11616 1.17432 0.81380 0.72061 0.55961 0.85323 0.89178 0.85115 -0.10348 -0.00480 -0.04997 1.17437 0.81374 0.71320 0.64231 0.85709 0.86112 0.84960 -0.03206 -0.05688 -0.08433 1.17426 0.81411 0.71684 0.67324 0.86214 0.88199 0.92126 0.11618 0.16303 0.22031 1.17428 0.81412 0.71959 0.67972 0.85797 0.89664 0.90637 0.09739 0.16484 0.21128 1.17426 0.81409 0.72039 0.68194 0.82569 0.90888 0.93490 0.08220 0.18710 0.25910 1.17425 0.81413 0.72120 0.67801 0.88438 0.88806 0.90785 0.09789 0.13765 0.19443 1.17444 0.81389 0.74824 0.40783 0.89621 0.89738 0.76573 -0.11429 -0.25706 0.18005 1.17475 0.81352 0.79968 0.39472 0.91472 0.88949 0.61197 0.03490 0.04576 0.16108 1.17439 0.81389 0.73393 0.62810 0.77814 0.87454 0.91413 0.00648 0.09727 0.16471 1.17430 0.81409 0.72018 0.66562 0.85660 0.90176 0.89431 0.07186 0.21354 0.20211 1.17423 0.81422 0.72137 0.73881 0.93925 0.93599 0.83516 0.24629 0.24936 0.12790 1.17440 0.81400 0.74186 0.59999 0.89263 0.92751 0.77704 0.13767 0.14411 0.27083 1.17424 0.81419 0.72051 0.74362 0.92637 0.91570 0.86644 0.26844 0.23657 0.16299 1.17423 0.81409 0.72136 0.69217 0.87018 0.91604 0.90229 0.11965 0.22486 0.22075 1.17428 0.81415 0.72184 0.64610 0.86978 0.87359 0.92327 0.15562 0.09705 0.19980 1.17448 0.81409 0.74295 0.53666 0.71375 0.89107 0.92490 -0.01831 0.05458 0.20824 0.51450 0.28317 0.51764 0.22928 0.51475 0.26019 0.51799 0.25049 0.51605 0.25690 0.51316 0.27118 0.51243 0.25607 0.51392 0.23103 0.51011 0.24314 0.51314 0.26425 0.51026 0.27694 0.49887 0.20396 0.51358 0.27783 0.51622 0.26848 0.51086 0.24415 0.50863 0.24393 0.51145 0.24348 0.51569 0.26644 0.51316 0.25327 0.51255 0.26412 0.51287 0.26458 0.51322 0.24721 0.50924 0.26226 0.51221 0.26529 0.51369 0.28846 0.51671 0.28310 0.49023 0.17758 0.43046 0.15585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.187144 -0.372057 -0.258117 -0.445026 -0.543289 -0.459819 -0.489394 -0.091659 -0.175070 -0.151950 0.293737 0.261849 -0.543359 -0.522204 -0.588549 -0.497855 0.487579 0.159414 -0.185573 -0.514375 -0.782584 -0.480034 -0.829069 -0.655624 -0.475482 -0.042407 0.202330 0.253075 0.225061 0.231520 0.227054 0.215660 0.231504 0.255050 0.246754 0.222605 0.212795 0.297174 0.208585 0.215300 0.244989 0.247433 0.245076 0.217868 0.233572 0.223325 0.222554 0.239569 0.228503 0.222502 0.197846 0.200189 0.332190 0.413689 0.00000 3.40429050e+00 -8.46225065e-01 -2.25977054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6528 -2.1509 -0.5744 8.9346 -235.8440 -165.6814 -163.7687 -7.8879 -9.8763 -0.8985 -47.4126 22.7500 24.6626 -7.8879 -9.8763 -0.8985 612.4685 26.0680 11.3988 71.1514 -108.7923 -64.7029 85.8995 -2.4652 2.0608 4.3287 -20392.8236 -1752.2982 -837.3565 -407.3164 -548.6216 -71.8359 59.1364 -149.9261 82.1982 -3378.3592 -3004.2136 -440.6786 39.8898 -26.8641 3.7127 0 -1588.445474 3.98E-9 1.906E-5 -35.2501374,16.9140649,18.3360724,-5.8644453,-7.3427831,-0.6680114 C01 [X(C19H28O6S1)] 3.4042905 -0.8462251 -0.2259771 @ -0.000025007 -0.000034942 0.000032048 -0.000022026 -0.000002329 -0.000016798 -0.000035137 -0.000079406 0.000007125 -0.000052659 0.000001791 -0.000010690 -0.000045310 0.000024633 -0.000017156 0.000039097 -0.000033121 -0.000014686 0.000011518 -0.000033157 0.000002000 0.000000591 0.000003700 0.000005057 0.000014133 -0.000013528 -0.000005364 -0.000040925 0.000055304 0.000004238 -0.000019444 -0.000022266 -0.000041282 -0.000012205 0.000007510 -0.000002629 0.000010985 0.000001975 0.000004715 -0.000008283 -0.000001073 0.000012053 0.000062904 -0.000045053 0.000002623 0.000001768 0.000002202 -0.000004252 0.000006265 0.000000953 -0.000002759 0.000065876 0.000037322 0.000013040 -0.000007759 0.000017592 -0.000055123 0.000012539 0.000000394 0.000002256 -0.000006316 0.000006711 0.000026202 -0.000009221 0.000005964 -0.000008416 0.000001810 0.000009137 0.000012392 -0.000015781 0.000018636 0.000005256 -0.000010894 -0.000001610 0.000004199 0.000067240 0.000024078 0.000009759 0.000002143 -0.000003308 0.000001489 0.000000095 0.000004100 -0.000006442 0.000001313 -0.000013358 0.000001580 -0.000002418 0.000003306 0.000008316 0.000006191 -0.000000805 0.000009332 0.000005742 -0.000007255 0.000010131 0.000005311 -0.000000240 0.000011433 -0.000014962 -0.000005750 -0.000008557 -0.000013301 -0.000000125 -0.000007434 -0.000008938 -0.000000350 -0.000009645 -0.000004728 -0.000002692 -0.000007308 -0.000009428 -0.000013435 0.000024316 0.000002532 0.000000442 0.000006765 0.000004155 0.000004768 0.000009485 -0.000000558 0.000000167 -0.000001703 0.000003717 0.000002328 0.000004936 0.000004612 0.000003934 0.000003622 -0.000006034 0.000003485 -0.000011733 0.000000339 0.000016979 -0.000002799 -0.000000155 0.000010946 -0.000000592 0.000005176 0.000013585 0.000005563 -0.000006221 0.000007318 -0.000009597 -0.000001229 0.000010817 -0.000002111 0.000001897 0.000011188 0.000004881 0.000003193 0.000006163 0.000007120 -0.000007379 0.000000083 -0.000007071 0.000001593 0.000012504 0.000000887 0.000043585 -0.000016208 0.000001329 356.2646999999997 AuxInfo=1/0/N:23,21,22,16,25,13,20,14,24,15,17,26,9,8,10,19,18,12,11,4,3,5,6,7,2,1/E:(23,24)/CRV:3.3,11.3,17.3,21.1,23.1,24.1/rA:54SOO1OOO1O1CCCCCCCCCC3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s8;s9;s10;s8;s8;s11s13;s10;s9;s12;s3s11;s2s15s18;s12;s11;s16s17;s12;s17;s20;s4s24s25;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000168847 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H28O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2646999999997 0 1 AuxInfo=1/0/N:23,21,22,16,25,13,20,14,24,15,17,26,9,8,10,19,18,12,11,4,3,5,6,7,2,1/E:(23,24)/CRV:3.3,11.3,17.3,21.1,23.1,24.1/rA:54SOO1OOO1O1CCCCCCCCCC3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s8;s9;s10;s8;s8;s11s13;s10;s9;s12;s3s11;s2s15s18;s12;s11;s16s17;s12;s17;s20;s4s24s25;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25423.inp" -scrdir="/scratch/" chk=000168847-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000168847 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000530 0.000127 0.091316 0.023562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.255924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2679.8567339245 324 748 324 103 103 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 54 54 54 1.00e+00 60 F C19H28O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2646999999997 AuxInfo=1/0/N:23,21,22,16,25,13,20,14,24,15,17,26,9,8,10,19,18,12,11,4,3,5,6,7,2,1/E:(23,24)/CRV:3.3,11.3,17.3,21.1,23.1,24.1/rA:54SOO1OOO1O1CCCCCCCCCC3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;s8;s9;s10;s8;s8;s11s13;s10;s9;s12;s3s11;s2s15s18;s12;s11;s16s17;s12;s17;s20;s4s24s25;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6038141 0.0715686 0.0678580 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= 23436 NPrTT= 117032 LenC2= 19192 LenP2D= 59307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.17D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1587.53467688148 -1587.75951594844 -0.224839066964 -1584.61481043494 3.144705513500 -1587.98391703970 -3.369106604757 -1587.09169789685 0.892219142846 -1588.35183546938 -1.260137572527 -1588.35628392589 -0.004448456512 -1588.42707049278 -0.070786566890 -1588.44231636482 -0.015245872042 -1588.44434307263 -0.002026707807 -1588.44467067132 -0.000327598691 -1588.44470759322 -0.000036921898 -1588.44471326564 -0.000005672421 -1588.44538138045 -0.000668114809 -1588.44538840625 -0.000007025796 -1588.44537862764 0.000009778603 -1588.44538910549 -0.000010477850 -1588.44538982331 -0.000000717821 -1588.44538983349 -0.000000010178 -1588.44538983667 -0.000000003180 -1588.44538983718 -0.000000000512 -1588.44538983728 -0.000000000099 -1588.44538983727 0.000000000011 -1588.44538984 23 1.581593103144e+03 -9.082294820402e+03 3.232399593497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 4.86D+02 6.61D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.48D+02 5.26D+00. 162 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.47D+00 2.48D-01. 162 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.72D-03 6.63D-03. 93 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.78D-07 6.37D-05. 12 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.70D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 5.34D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 756 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.348 -11.201 218.986 1.144 -1.790 181.634 528.070 -22.431 436.198 -0.155 -1.364 405.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11900.600S Fri Sep 8 16:20:00 2017 -88.34607 -18.82464 -18.81787 -18.81100 -18.80974 -18.80769 -18.76207 -10.03159 -9.99423 -9.95558 -9.95128 -9.93476 -9.93149 -9.93109 -9.92286 -9.92072 -9.91992 -9.91951 -9.91282 -9.91208 -9.91174 -9.90888 -9.90480 -9.90331 -9.89941 -9.89687 -7.93496 -5.95465 -5.95378 -5.95239 -1.03797 -1.00893 -0.94727 -0.93374 -0.92918 -0.92590 -0.82154 -0.78909 -0.74603 -0.73933 -0.71359 -0.69554 -0.68278 -0.66084 -0.64616 -0.63315 -0.62920 -0.62275 -0.58085 -0.56900 -0.56744 -0.53931 -0.52475 -0.52040 -0.51204 -0.49500 -0.48521 -0.47544 -0.46509 -0.45433 -0.44786 -0.44309 -0.43671 -0.43042 -0.42487 -0.41503 -0.40834 -0.40622 -0.39791 -0.39216 -0.38748 -0.38200 -0.37744 -0.37277 -0.36911 -0.36522 -0.35879 -0.35494 -0.35170 -0.34814 -0.34115 -0.33675 -0.33581 -0.33118 -0.32406 -0.31989 -0.31844 -0.30894 -0.30338 -0.29900 -0.29659 -0.29540 -0.29195 -0.28794 -0.28635 -0.27838 -0.27669 -0.26770 -0.26437 -0.26111 -0.23856 -0.22320 -0.21360 -0.15601 -0.12009 -0.09155 -0.03708 -0.02414 0.01798 0.03577 0.04608 0.04987 0.05623 0.06611 0.06829 0.07868 0.08193 0.08465 0.09183 0.09273 0.10081 0.10227 0.10648 0.11127 0.11336 0.12026 0.12094 0.12228 0.12643 0.13066 0.13237 0.13859 0.13980 0.14145 0.14889 0.15453 0.15801 0.16300 0.16504 0.17143 0.17433 0.17472 0.18042 0.18178 0.18513 0.19300 0.19979 0.20640 0.20861 0.21017 0.21738 0.22186 0.22346 0.22822 0.23231 0.23911 0.24987 0.25319 0.25546 0.26712 0.27500 0.27988 0.29011 0.29846 0.30264 0.30459 0.30743 0.31511 0.32449 0.32992 0.33390 0.34106 0.34846 0.35130 0.35867 0.37123 0.37259 0.37906 0.38484 0.38636 0.39379 0.39888 0.40510 0.40792 0.41353 0.41772 0.43062 0.43262 0.43946 0.44174 0.45395 0.45577 0.46323 0.46765 0.47385 0.47638 0.48068 0.48751 0.49795 0.50239 0.51021 0.51201 0.52546 0.53263 0.54296 0.54568 0.54876 0.55971 0.57557 0.58748 0.59045 0.60023 0.60922 0.61396 0.61708 0.62450 0.63336 0.63975 0.64420 0.68231 0.68413 0.70687 0.71214 0.71421 0.72241 0.73271 0.74724 0.75818 0.77496 0.79351 0.79826 0.80756 0.82415 0.83124 0.84938 0.85777 0.86704 0.87373 0.88217 0.88838 0.89050 0.90399 0.93271 0.93732 0.95208 0.95501 0.97582 0.98069 0.99047 0.99671 1.00338 1.00738 1.01316 1.02928 1.04851 1.05527 1.06751 1.07347 1.07842 1.08517 1.10472 1.10980 1.11622 1.12230 1.13363 1.14613 1.15559 1.15877 1.16766 1.17580 1.18524 1.19464 1.20128 1.22402 1.25434 1.27618 1.28733 1.30344 1.31366 1.34218 1.36363 1.39164 1.42115 1.43357 1.45638 1.46450 1.49352 1.50385 1.55784 1.60989 1.63948 1.69730 1.76459 1.77126 4.98498 4.99590 5.05574 7.15912 22.37465 22.45730 22.52820 22.54214 22.56171 22.59230 22.59768 22.60692 22.63437 22.63593 22.64916 22.66632 22.67364 22.69078 22.69749 22.72990 22.73144 22.76722 22.78303 41.37913 41.39598 41.42838 41.50148 41.52889 41.53136 191.36044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.186991 -0.372055 -0.258163 -0.445024 -0.543255 -0.459788 -0.489365 -0.093146 -0.173551 -0.151987 0.293633 0.262097 -0.543180 -0.522424 -0.588636 -0.498159 0.487606 0.159487 -0.185494 -0.514150 -0.782718 -0.479915 -0.829133 -0.655696 -0.475658 -0.042216 0.202714 0.252841 0.225113 0.231577 0.227105 0.215748 0.231516 0.255042 0.246736 0.222608 0.212784 0.297152 0.208506 0.215253 0.245004 0.247474 0.245137 0.217871 0.233526 0.223291 0.222556 0.239576 0.228499 0.222477 0.197809 0.200093 0.332192 0.413697 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 S O O O O O O C C C C C C C C C C C C C C C C C C C 1.186991 -0.372055 -0.258163 -0.112832 -0.129558 -0.459788 -0.489365 0.109568 0.079290 0.073126 0.293633 0.262097 -0.084497 -0.075160 -0.086857 -0.062767 0.487606 0.159487 0.111658 -0.090391 -0.045103 -0.262044 -0.149759 -0.187621 -0.055372 0.157877 0.00000 -3.39514625e+00 8.28252324e-01 -3.75481469e-01 3.48348433e+02 -1.12012101e+01 2.18985626e+02 1.14398128e+00 -1.79028946e+00 1.81633579e+02 -19.1148 -6.6635 0.0017 0.0018 0.0021 3.0120 21.2455 32.1778 50.4596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1763 31.9900 50.0184 55.6389 64.7794 85.7261 105.1080 134.1068 147.4948 157.4684 173.4659 184.2397 187.5232 198.3940 224.9194 237.1420 244.8647 250.3427 262.0954 279.0621 279.5517 285.4913 291.2477 298.3109 303.7405 320.0214 328.0741 340.2504 347.2356 370.7354 379.4739 389.3589 407.0356 422.3895 444.6821 450.8077 475.1141 480.9434 512.0263 533.6796 546.1412 564.7685 587.3700 596.2115 609.9251 615.7165 681.3272 705.9673 729.5752 758.7829 792.6742 804.2919 813.2211 828.1439 834.0224 840.0043 861.2908 863.0390 882.8331 909.9291 914.7068 933.9232 939.6117 953.6321 976.8557 987.6856 991.3095 1000.1166 1002.7432 1012.0311 1017.2763 1024.4857 1035.9656 1045.5213 1060.5074 1069.6730 1076.0763 1092.1284 1104.4091 1116.8791 1119.8855 1130.8999 1138.6838 1146.7776 1156.1378 1166.3789 1182.3624 1187.9929 1204.5771 1212.2965 1233.2846 1244.3205 1245.3452 1250.0503 1260.1505 1267.9037 1274.2811 1288.3500 1293.0422 1296.8171 1300.4518 1313.1712 1324.3399 1326.1409 1331.3219 1334.5227 1341.8857 1347.7447 1352.9529 1357.1844 1365.1793 1369.6138 1380.0666 1385.5266 1390.6953 1455.4722 1456.7251 1460.9994 1462.5251 1466.6851 1470.8623 1473.4654 1483.9817 1485.4183 1490.6907 1497.2486 1615.9982 1685.5327 2618.5239 2910.9072 2923.0046 2925.6898 2927.6491 2930.8982 2960.7697 2976.6961 2978.2363 2980.4869 2981.7877 2983.8797 2993.6464 2998.5353 3002.6858 3026.9758 3028.0871 3041.8660 3044.5828 3056.1064 3056.6234 3073.7154 3084.3218 3088.2098 3094.2598 3100.3961 3100.7767 3553.7901 6.2251 6.9776 4.3350 4.5917 6.6302 5.2452 4.1136 4.9974 4.1601 5.1359 3.2608 1.4444 7.1629 1.7132 2.9594 4.0910 1.5881 2.8039 4.2623 3.2357 2.3770 3.8635 2.1561 2.2278 1.7727 2.6868 3.0797 9.2964 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