Gaussian 09 GINC-KIMIK2027 CBGUSER 000250800 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2442999999998 0 1 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12791.inp" -scrdir="/scratch/" chk=000250800.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250800 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 8 25 25 26 5 8 9 15 6 10 27 7 14 28 11 12 29 13 16 12 30 31 13 32 33 17 19 20 34 35 36 37 18 38 39 40 41 42 21 43 44 18 23 45 46 22 47 48 49 50 51 24 52 53 26 54 55 26 56 25 57 58 1.4635 1.3787 1.2076 1.2135 1.5618 1.5735 1.5375 1.5355 1.5355 1.5388 1.1205 1.5551 1.5372 1.1157 1.5646 1.5446 1.1196 1.552 1.5311 1.5394 1.1048 1.107 1.5445 1.1009 1.1035 1.5301 1.5543 1.5388 1.1091 1.1066 1.1048 1.1005 1.5304 1.1066 1.1075 1.0951 1.1012 1.094 1.5333 1.1107 1.1066 1.504 1.3433 1.1124 1.1101 1.5262 1.1092 1.1071 1.0961 1.0958 1.0962 1.5325 1.109 1.1081 1.5162 1.109 1.1093 1.4754 1.0915 1.5054 1.112 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 12 12 30 5 5 5 13 13 32 7 7 7 17 17 19 7 7 7 9 9 34 8 8 8 10 10 36 6 6 6 18 18 38 4 4 4 40 40 41 8 8 8 21 21 43 11 11 18 14 14 14 17 17 45 11 11 11 22 22 47 11 11 11 49 49 50 16 16 16 24 24 52 19 19 19 26 26 54 17 17 26 21 21 21 25 25 57 1 1 2 3 3 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 25 8 9 15 9 15 15 6 10 27 10 27 27 7 14 28 14 28 28 11 12 29 12 29 29 4 13 16 13 16 16 12 30 31 30 31 31 13 32 33 32 33 33 17 19 20 19 20 20 9 34 35 34 35 35 10 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 18 23 23 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 26 54 55 54 55 55 26 56 56 25 57 58 57 58 58 2 24 24 22 23 23 119.9978 100.423 107.5154 113.6207 117.3391 108.071 109.755 111.0057 104.1215 108.1409 118.5619 107.3446 107.2426 108.1057 111.0115 109.696 109.6751 109.3767 108.9556 111.5757 111.5566 107.2543 111.6123 106.9059 107.6437 105.1329 109.2401 107.4623 104.6259 115.4984 114.4067 110.0268 111.1844 110.152 109.5466 109.6982 106.1571 104.7191 111.8184 111.3742 111.5956 110.9869 106.4526 109.9966 107.7554 112.034 109.964 107.0474 110.0499 113.4816 109.7158 109.7497 108.9759 108.7972 105.8313 107.1849 109.5451 111.7663 110.8703 111.08 106.4312 110.8951 110.15 110.4344 109.6317 109.8034 105.8007 112.0293 110.383 112.1463 106.2349 107.9577 107.8202 112.7591 108.6653 110.0827 109.0209 110.0338 106.0405 117.1133 122.786 119.9947 112.6007 110.1104 109.4221 108.3092 111.049 105.0746 113.3283 109.3722 109.6844 108.9192 109.4082 105.8541 111.6126 111.5148 111.3917 107.2776 107.6139 107.193 113.3402 108.949 110.0558 109.5353 109.167 105.4954 111.2259 110.6824 111.1487 109.8158 108.6172 105.1591 123.9231 122.2166 113.859 114.2252 110.3187 110.4223 108.6733 107.8228 104.9319 115.5894 118.4569 125.9088 121.3872 122.5782 116.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 25 25 25 8 8 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 14 14 14 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 12 12 12 29 29 29 6 6 6 11 11 11 29 29 29 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 13 13 13 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 19 19 20 20 7 7 7 17 17 17 20 20 20 7 7 7 17 17 17 19 19 19 6 6 6 38 38 38 39 39 39 8 8 8 43 43 43 44 44 44 11 11 11 23 23 23 11 11 18 18 11 11 11 47 47 47 48 48 48 16 16 16 52 52 52 53 53 53 19 19 54 54 55 55 17 17 56 56 21 21 57 57 58 58 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 8 8 8 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 4 13 16 2 24 6 10 27 6 10 27 6 10 27 1 13 16 1 13 16 1 13 16 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 7 14 28 7 14 28 7 14 28 13 32 33 13 32 33 13 32 33 11 12 29 11 12 29 11 12 29 18 38 39 18 38 39 18 38 39 17 19 20 17 19 20 17 19 20 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 21 43 44 21 43 44 21 43 44 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 18 23 18 23 18 23 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 17 45 46 17 45 46 17 45 46 24 52 53 24 52 53 24 52 53 14 45 46 14 45 46 26 56 26 56 26 54 55 26 54 55 26 54 55 25 57 58 25 57 58 25 57 58 3 23 3 23 3 23 3 22 3 22 1 2 1 2 1 2 -165.3236 82.8719 -41.7803 175.2634 -7.03 172.2068 43.5463 -70.2866 -64.5827 166.7569 52.9239 57.076 -71.5845 174.5825 -151.5891 -36.5414 90.1567 92.3331 -152.6192 -25.9212 -32.3428 82.7048 -150.5971 58.7282 -62.8177 179.787 170.8593 49.3134 -68.0819 -65.3121 173.142 55.7467 55.2165 173.386 -66.3689 -55.2951 62.8744 -176.8805 175.6196 -66.2109 54.0342 61.6335 -178.0325 -57.5622 -177.9302 -57.5962 62.8741 -56.3574 63.9766 -175.5531 -33.9368 -154.9393 86.0945 -157.8405 81.1571 -37.8092 80.5352 -40.4673 -159.4335 -179.7688 -54.1717 63.4703 59.0644 -175.3386 -57.6965 -60.3711 65.2259 -177.132 -178.2758 60.1803 -56.3221 -58.877 179.579 63.0766 60.8164 -60.7275 -177.2299 -51.4395 -171.3093 67.4963 -177.0057 63.1245 -58.0699 65.5326 -54.3371 -175.5315 52.1784 -69.982 174.1327 177.7552 55.5947 -60.2905 -65.2289 172.6107 56.7254 128.8742 8.5102 -109.197 16.7359 -103.6282 138.6647 -110.6355 129.0005 11.2933 60.3727 -60.6094 -176.3337 177.3243 56.3422 -59.3821 -61.0998 177.9181 62.1937 -54.5897 67.9807 -177.0725 67.928 -169.5017 -54.5548 -175.9201 -53.3498 61.597 10.4108 129.9279 -111.9466 131.5604 -108.9225 9.203 -109.8788 9.6383 127.7638 46.6737 -137.0758 165.1932 -18.5563 -75.2749 100.9757 166.2385 44.5081 -71.1719 46.3481 -75.3823 168.9377 -71.3364 166.9331 51.2532 -53.1903 66.781 -173.5057 67.4711 -172.5577 -52.8444 -173.0522 -53.081 66.6323 52.862 -68.1214 176.8687 174.7097 53.7263 -61.2837 -69.4596 169.5571 54.5471 -30.6788 -152.901 91.8822 90.1004 -32.1219 -147.3387 -153.9995 83.7782 -31.4386 -48.0269 73.9808 -171.1293 135.6126 -102.3797 12.5102 -0.8408 179.584 175.3055 -4.2697 -55.2673 -177.6347 65.8946 66.7163 -55.6511 -172.1218 -178.0098 59.6228 -56.8479 -17.3381 -140.0892 104.3755 104.5574 -18.1937 -133.729 -140.3903 96.8586 -18.6768 -146.9522 34.6898 -24.0853 157.5567 90.4147 -87.9433 174.3548 -7.3086 -6.0381 172.2984 38.667 -143.887 162.3085 -20.2454 -84.4657 92.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20927 LenP2D= 65279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00255 0.00275 0.00285 0.00444 0.00478 0.00519 0.00602 0.00683 0.00717 0.00769 0.01022 0.01107 0.01149 0.01421 0.01550 0.01982 0.02088 0.02355 0.02406 0.02655 0.02761 0.02858 0.03233 0.03290 0.03520 0.03569 0.03783 0.03861 0.04021 0.04149 0.04285 0.04329 0.04418 0.04570 0.04660 0.04742 0.04768 0.04802 0.04857 0.04871 0.04998 0.05060 0.05154 0.05241 0.05307 0.05315 0.05347 0.05415 0.05487 0.05547 0.05584 0.05620 0.05675 0.05823 0.05985 0.06045 0.06229 0.06729 0.06948 0.07269 0.07346 0.07474 0.07883 0.08001 0.08116 0.08145 0.08235 0.08261 0.08346 0.08475 0.08539 0.08743 0.09348 0.09408 0.09615 0.09626 0.10318 0.10907 0.11141 0.11468 0.11586 0.11861 0.12424 0.12482 0.13570 0.14036 0.14909 0.15532 0.15802 0.15992 0.15994 0.16003 0.16013 0.16047 0.16190 0.16967 0.17931 0.18798 0.19454 0.19860 0.20292 0.20855 0.21827 0.22859 0.23145 0.24497 0.24915 0.25241 0.26111 0.26292 0.26498 0.26921 0.27081 0.27251 0.27436 0.27742 0.28074 0.28248 0.28618 0.28661 0.28727 0.28792 0.28945 0.29132 0.29388 0.29936 0.30571 0.30873 0.31124 0.31540 0.31665 0.32121 0.32335 0.32402 0.32447 0.32518 0.32567 0.32686 0.32695 0.32704 0.32721 0.32795 0.32847 0.32877 0.32918 0.32933 0.32951 0.32970 0.32995 0.33170 0.33221 0.33284 0.33384 0.33611 0.33663 0.33846 0.34110 0.34143 0.34206 0.34308 0.34660 0.34762 0.35807 0.47944 0.54040 0.85835 1.00427 RFO step: Lambda=-1.42880354D-06. 1 2 3 0.00162285 0.00000145 0.00000000 0.00000115 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 2.85452 2.65230 2.35709 2.39878 2.94876 2.97357 2.92367 2.94034 2.91795 2.92934 2.10596 2.95483 2.91948 2.09797 2.99645 2.94201 2.10904 2.97199 2.92007 2.93409 2.09442 2.09296 2.95967 2.08662 2.09004 2.91117 2.95133 2.95234 2.08914 2.08937 2.08772 2.08596 2.92386 2.09140 2.09738 2.08543 2.08252 2.08271 2.93209 2.08928 2.08840 2.86799 2.59395 2.10003 2.08876 2.91462 2.09614 2.08926 2.08649 2.08685 2.08760 2.94616 2.08730 2.08853 2.88608 2.08707 2.09642 2.79025 2.07525 2.88353 2.08154 2.09283 2.08926 1.75246 1.88976 1.96234 2.04118 1.89480 1.91927 1.98177 1.81360 1.86510 2.07498 1.84495 1.87225 1.90140 1.93992 1.90091 1.92196 1.91287 1.88655 1.98171 1.95750 1.83936 1.97135 1.83967 1.86048 1.86856 1.94742 1.84321 1.80579 2.01171 1.98645 1.93635 1.92012 1.93168 1.88797 1.91541 1.87066 1.81781 1.96097 1.92992 1.95095 1.93569 1.86981 1.89906 1.89423 1.95186 1.91754 1.88669 1.91440 1.97137 1.92250 1.91230 1.90934 1.88875 1.85571 1.86335 1.90595 1.94382 1.94264 1.93699 1.87184 1.94593 1.92473 1.90568 1.90897 1.90893 1.86790 1.95835 1.91446 1.94970 1.86617 1.88007 1.89198 1.95828 1.87729 1.92705 1.90969 1.91957 1.86929 2.04311 2.14194 2.09760 1.96414 1.88762 1.93312 1.89750 1.91921 1.85859 1.99052 1.89295 1.91209 1.89244 1.90577 1.86593 1.95838 1.93533 1.93149 1.88270 1.87346 1.87935 1.96126 1.89681 1.93047 1.91188 1.90247 1.85806 1.94773 1.94647 1.93056 1.89785 1.87920 1.85856 2.16618 2.10053 2.01533 1.99398 1.95496 1.91360 1.87590 1.85536 1.86297 2.07424 2.02898 2.17916 2.13266 2.12633 2.02304 -2.93311 1.38592 -0.78087 3.05227 -0.13016 3.08422 0.80474 -1.17180 -1.05064 2.95305 0.97651 1.07332 -1.20616 3.10048 -2.76015 -0.70113 1.47872 1.48428 -2.73988 -0.56004 -0.69895 1.36008 -2.74326 0.98892 -1.09952 3.11961 2.95098 0.86253 -1.20152 -1.16132 3.03342 0.96936 1.05887 3.13034 -1.05454 -0.86400 1.20748 -2.97740 -3.11724 -1.04576 1.05254 1.00294 3.12377 -1.08280 -3.13903 -1.01820 1.05841 -1.03603 1.08480 -3.12178 -0.58847 -2.70316 1.49185 -2.81120 1.35729 -0.73089 1.38293 -0.73176 -2.81994 3.11464 -0.90756 1.10990 0.98291 -3.03930 -1.02183 -1.09025 1.17073 -3.09499 -3.08401 1.07494 -0.97276 -0.97523 -3.09947 1.13601 1.11398 -1.01026 -3.05796 -0.88257 -2.96867 1.20031 -3.13653 1.06055 -1.05365 1.12199 -0.96411 -3.07831 0.91307 -1.22766 3.02001 -3.10378 1.03868 -0.99684 -1.09154 3.05091 1.01539 2.35701 0.25484 -1.80918 0.35375 -1.74842 2.47075 -1.84234 2.33867 0.27465 1.10965 -0.99142 -3.02550 -3.11497 1.06714 -0.96694 -1.03242 -3.13350 1.11561 -0.95636 1.19170 -3.07665 1.15121 -2.98392 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1.01464 2.35556 0.25313 -1.81095 0.35247 -1.74996 2.46915 -1.84410 2.33666 0.27257 1.11032 -0.98999 -3.02469 -3.11439 1.06849 -0.96621 -1.03173 -3.13203 1.11645 -0.95634 1.19180 -3.07631 1.15104 -2.98401 -0.96893 -3.09637 -0.94824 1.06684 0.14053 2.21936 -1.98015 2.26235 -1.94201 0.14167 -1.93529 0.14353 2.22721 0.83486 -2.34180 2.90629 -0.27037 -1.28807 1.81845 2.85806 0.74773 -1.28338 0.78357 -1.32676 2.92532 -1.28807 2.88478 0.85368 -0.99273 1.11367 -3.08492 1.09742 -3.07937 -0.99477 -3.09521 -0.98882 1.09578 0.91981 -1.17609 3.07604 3.05298 0.95707 -1.07398 -1.18943 2.99785 0.96680 -0.53585 -2.65431 1.59435 1.54586 -0.57260 -2.60712 -2.68825 1.47648 -0.55805 -0.87661 1.21365 -3.04081 2.29912 -1.89381 0.13492 -0.08668 3.10884 3.01879 -0.06887 -0.95373 -3.08045 1.13710 1.15671 -0.97001 -3.03564 -3.09898 1.05748 -1.00815 -0.38375 -2.52186 1.69547 1.72616 -0.41194 -2.47781 -2.53000 1.61509 -0.45077 -2.61338 0.57583 -0.45889 2.73032 1.54866 -1.54532 3.11797 -0.07104 -0.07519 3.01899 0.75550 -2.43223 2.93623 -0.25150 -1.35659 1.73887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000041 0.008396 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232745e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 8 25 25 26 5 8 9 15 6 10 27 7 14 28 11 12 29 13 16 12 30 31 13 32 33 17 19 20 34 35 36 37 18 38 39 40 41 42 21 43 44 18 23 45 46 22 47 48 49 50 51 24 52 53 26 54 55 26 56 25 57 58 1.5105 1.4035 1.2473 1.2694 1.5604 1.5735 1.5471 1.556 1.5441 1.5501 1.1144 1.5636 1.5449 1.1102 1.5857 1.5568 1.1161 1.5727 1.5452 1.5527 1.1083 1.1075 1.5662 1.1042 1.106 1.5405 1.5618 1.5623 1.1055 1.1056 1.1048 1.1038 1.5472 1.1067 1.1099 1.1036 1.102 1.1021 1.5516 1.1056 1.1051 1.5177 1.3727 1.1113 1.1053 1.5424 1.1092 1.1056 1.1041 1.1043 1.1047 1.559 1.1046 1.1052 1.5272 1.1044 1.1094 1.4765 1.0982 1.5259 1.1015 1.1075 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 12 12 30 5 5 5 13 13 32 7 7 7 17 17 19 7 7 7 9 9 34 8 8 8 10 10 36 6 6 6 18 18 38 4 4 4 40 40 41 8 8 8 21 21 43 11 11 18 14 14 14 17 17 45 11 11 11 22 22 47 11 11 11 49 49 50 16 16 16 24 24 52 19 19 19 26 26 54 17 17 26 21 21 21 25 25 57 1 1 2 3 3 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 25 8 9 15 9 15 15 6 10 27 10 27 27 7 14 28 14 28 28 11 12 29 12 29 29 4 13 16 13 16 16 12 30 31 30 31 31 13 32 33 32 33 33 17 19 20 19 20 20 9 34 35 34 35 35 10 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 18 23 23 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 26 54 55 54 55 55 26 56 56 25 57 58 57 58 58 2 24 24 22 23 23 119.706 100.4085 108.2752 112.4337 116.9509 108.5642 109.9663 113.5468 103.9118 106.8626 118.8878 105.708 107.272 108.942 111.1494 108.9141 110.1202 109.5995 108.0912 113.5436 112.1566 105.3878 112.9501 105.4051 106.5979 107.0607 111.5791 105.6081 103.4643 115.2623 113.8152 110.9445 110.015 110.6773 108.1727 109.7447 107.1808 104.1526 112.3553 110.576 111.7809 110.9069 107.1322 108.8082 108.5311 111.8331 109.8668 108.0991 109.6869 112.9514 110.1511 109.5668 109.3968 108.2172 106.3243 106.7621 109.2027 111.3725 111.305 110.9815 107.2483 111.4936 110.2789 109.1872 109.3757 109.3737 107.0229 112.205 109.6907 111.7097 106.9237 107.7203 108.4027 112.2012 107.5606 110.4117 109.4174 109.9832 107.1025 117.0616 122.7243 120.1834 112.5371 108.1525 110.7596 108.7185 109.9627 106.4892 114.0484 108.4579 109.5545 108.4286 109.1926 106.91 112.2071 110.8861 110.6664 107.8705 107.3414 107.6787 112.3718 108.6793 110.6076 109.5427 109.0033 106.4593 111.5965 111.5243 110.6127 108.7389 107.6704 106.4879 124.1131 120.3513 115.4699 114.2468 112.0112 109.6413 107.4812 106.3041 106.7401 118.8452 116.2522 124.8569 122.1927 121.8295 115.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 25 25 25 8 8 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 14 14 14 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 12 12 12 29 29 29 6 6 6 11 11 11 29 29 29 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 13 13 13 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 19 19 20 20 7 7 7 17 17 17 20 20 20 7 7 7 17 17 17 19 19 19 6 6 6 38 38 38 39 39 39 8 8 8 43 43 43 44 44 44 11 11 11 23 23 23 11 11 18 18 11 11 11 47 47 47 48 48 48 16 16 16 52 52 52 53 53 53 19 19 54 54 55 55 17 17 56 56 21 21 57 57 58 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 8 8 8 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 25 25 25 25 25 4 13 16 2 24 6 10 27 6 10 27 6 10 27 1 13 16 1 13 16 1 13 16 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 7 14 28 7 14 28 7 14 28 13 32 33 13 32 33 13 32 33 11 12 29 11 12 29 11 12 29 18 38 39 18 38 39 18 38 39 17 19 20 17 19 20 17 19 20 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 21 43 44 21 43 44 21 43 44 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 18 23 18 23 18 23 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 17 45 46 17 45 46 17 45 46 24 52 53 24 52 53 24 52 53 14 45 46 14 45 46 26 56 26 56 26 54 55 26 54 55 26 54 55 25 57 58 25 57 58 25 57 58 3 23 3 23 3 23 3 22 3 22 1 2 1 2 1 -168.0547 79.4076 -44.7405 174.8824 -7.4574 176.713 46.108 -67.1394 -60.1975 169.1975 55.9501 61.4969 -69.1081 177.6445 -158.145 -40.1716 84.7243 85.0428 -156.9838 -32.0879 -40.0467 77.9267 -157.1774 56.6611 -62.9979 178.7404 169.0784 49.4195 -68.8423 -66.5388 173.8022 55.5405 60.6685 179.3554 -60.4206 -49.5035 69.1833 -170.5926 -178.6048 -59.9179 60.3061 57.4642 178.9791 -62.04 -179.8534 -58.3385 60.6424 -59.3604 62.1545 -178.8646 -33.7167 -154.8797 85.4765 -161.0699 77.7671 -41.8767 79.236 -41.927 -161.5707 178.456 -51.9996 63.5928 56.3166 -174.139 -58.5465 -62.4667 67.0777 -177.3299 -176.7005 61.5898 -55.7351 -55.8766 -177.5863 65.0888 63.8263 -57.8834 -175.2082 -50.5676 -170.0924 68.7729 -179.71 60.7652 -60.3695 64.2853 -55.2396 -176.3742 52.3153 -70.3395 173.0336 -177.8332 59.512 -57.1149 -62.5409 174.8043 58.1774 135.0465 14.6012 -103.6586 20.2684 -100.1769 141.5633 -105.5585 133.9962 15.7364 63.5783 -56.8044 -173.3485 -178.4746 61.1428 -55.4014 -59.1535 -179.5362 63.9196 -54.7952 68.2792 -176.2792 65.9592 -170.9663 -55.5248 -177.4166 -54.3421 61.0994 7.9941 127.0829 -113.5487 129.5392 -111.3719 7.9964 -110.9739 8.115 127.4833 47.8715 -134.1415 166.5609 -15.4521 -73.7732 104.2138 163.7106 42.7874 -73.5699 44.8507 -76.0725 167.5702 -73.842 165.2347 48.8774 -56.9618 63.7379 -176.8344 62.7961 -176.5041 -57.0765 -177.4247 -56.7249 62.7027 52.719 -67.3939 176.2646 174.9505 54.8375 -61.5039 -68.1375 171.7495 55.4081 -30.7171 -152.1166 91.3538 88.5832 -32.8163 -149.3459 -154.0313 84.5693 -31.9603 -50.2689 69.5166 -174.2569 131.6902 -108.5243 7.7022 -4.9512 178.1336 172.975 -3.9402 -54.6492 -176.4886 65.1975 66.2903 -55.549 -173.863 -177.566 60.5946 -57.7193 -21.9041 -144.4132 97.2831 99.0004 -23.5087 -141.8124 -144.8812 92.6098 -25.694 -149.8612 33.0499 -26.4273 156.4838 88.5723 -88.5166 178.7649 -4.1347 -4.1835 172.9169 43.1509 -139.3468 168.0965 -14.4011 -77.9026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5988008 0.0948067 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0.00037 -0.00084 0.00064 0.00006 0.00006 -0.00035 0.00033 -0.00093 -0.00018 0.00001 0.00051 -0.00012 0.00002 -0.00051 -0.00004 0.00007 -0.00057 -0.00641 0.00002 -0.00842 0.00073 0.00028 -0.00466 0.00014 -0.00086 0.00015 0.00485 -0.00607 0.00545 0.00645 -0.00708 0.00927 -0.00598 0.00266 -0.00120 -0.00217 0.00395 0.00306 -0.00530 -0.00632 0.00943 -0.08142 -0.02027 0.01487 -0.02891 -0.03115 0.01350 -0.00075 0.02144 0.01261 0.02895 -0.00113 0.03389 0.00267 0.02396 0.00282 -0.02492 -0.01767 -0.01852 -0.04809 0.02323 -0.03795 0.00865 -0.00875 0.01433 0.00769 0.02089 0.05345 -0.06857 -0.01953 -0.01802 -0.05029 -0.01970 -0.05999 -0.04286 -0.04916 0.02688 -0.01545 0.01155 0.02592 -0.00250 0.02471 -0.02576 -0.01316 -0.02187 -0.00530 0.03720 0.00030 0.00039 0.48848 -0.00691 -0.44409 0.21671 -0.11535 -0.36180 -0.15052 0.40042 -0.38830 0.34162 0.00549 -0.37645 -0.03502 0.12719 0.11427 0.11931 0.50484 -0.24505 0.01360 -0.29430 0.18246 0.23464 -0.02121 -0.11760 -0.13848 -0.44451 -0.09347 -0.34281 0.33275 0.15061 0.21430 0.23335 -0.24698 -0.18221 -0.02816 0.14704 0.16029 -0.11486 -0.20908 -0.21405 -0.10507 0.22616 -0.37251 -0.49273 -0.07167 0.78580 -0.40499 -0.14886 0.25848 -0.07525 -0.36080 -0.69230 0.15501 -0.34286 -0.05592 0.72257 0.46847 0.45293 0.14786 0.60105 -0.61690 0.27109 0.21477 -0.29108 0.06188 0.22017 0.22008 -0.11929 -0.16146 -0.24426 -0.26390 0.41320 -0.06528 0.22815 0.23035 0.00537 0.19675 0.46738 -0.08103 0.00096 0.04943 0.16018 0.34417 -0.40488 0.18693 -0.36558 0.70459 -0.25009 -0.18347 -0.15818 -0.40519 -0.47897 0.74096 -0.19637 0.00511 -0.31118 -0.29377 0.90692 0.42014 -0.08005 -0.69783 -0.38133 0.06104 -0.18676 -0.55562 0.28953 0.35168 0.01374 0.28842 -0.08320 -0.12623 -0.64394 -0.42953 -0.02276 0.21491 -0.09268 -0.10802 0.14222 0.26136 0.43048 0.00835 -0.30854 -0.09635 0.07000 -0.19982 -0.26766 -0.33338 0.00232 -0.58630 0.26953 0.39250 0.26748 0.67959 0.14426 0.32400 -0.59596 -0.16191 0.44120 0.05572 0.40948 0.16009 -0.10360 0.27146 -0.35668 0.23799 -0.61076 0.59890 -0.70362 0.33424 0.05783 -0.88071 0.02630 -0.29507 0.24528 -0.36009 0.23386 0.10738 -0.02833 0.20159 -1.21674 -0.99222 1.08918 -0.06644 0.25552 -0.39094 -0.13740 0.05588 -0.47630 0.14910 0.14258 -1.03685 -1.37536 0.40367 0.14289 0.15280 -0.67496 -0.96754 0.20205 0.28969 -0.21023 0.10003 0.25456 -0.24246 0.44155 -0.00214 0.21137 0.20849 -0.27942 -0.17219 0.00573 0.00451 0.13906 -0.06801 -0.07542 0.16668 -0.08057 -0.37697 -0.52829 -0.10237 -0.18592 -0.04028 -0.10482 -0.07396 -0.00396 -0.05217 -0.08969 -0.03976 -0.00932 -0.06139 -0.03626 -0.00906 0.01184 -0.01504 0.00084 -0.02119 -0.06132 0.01957 -0.03767 -0.00639 0.02279 -0.04655 0.01399 0.01566 0.04137 0.00050 -0.00040 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 2.4117 -2.6841 -1.6207 3.9557 -218.1929 -152.6515 -156.8695 -15.9352 -31.8184 -4.1813 -42.2883 23.2531 19.0352 -15.9352 -31.8184 -4.1813 261.8245 -2.5276 -20.3512 -29.6337 -90.6517 -27.1242 8.1443 -3.0107 -10.4118 -23.4789 -16542.7563 -1635.8586 -1092.3004 -420.8337 -1137.8135 47.1037 -1.2489 54.8826 -10.6819 -2412.6450 -2447.1219 -453.7109 -114.8187 6.5928 -4.9515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5658645 0.0929934 0.0898935 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20851 LenP2D= 64920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.22D-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= 298 299 301 301 303 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1119.21422552336 -1119.42677561002 -0.212550086651 -1119.62538041807 -0.198604808050 -1118.09731500108 1.528065416987 -1119.65015155179 -1.552836550708 -1119.81796845913 -0.167816907348 -1119.81989990237 -0.001931443238 -1119.82039532588 -0.000495423503 -1119.82053771185 -0.000142385974 -1119.82056019873 -0.000022486883 -1119.82080506817 -0.000244869439 -1119.82081824401 -0.000013175834 -1119.82081284880 0.000005395205 -1119.82081938450 -0.000006535702 -1119.82081962557 -0.000000241071 -1119.82081962775 -0.000000002176 -1119.82081962801 -0.000000000263 -1119.82081962804 -0.000000000026 -1119.82081962805 -0.000000000012 -1119.82081963 19 1.115196697104e+03 -7.653722254655e+03 2.894952161338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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. 9.48830693e-01 -1.05601720e+00 -6.37632957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002407140 0.004501319 -0.000067335 0.048332894 0.036067620 0.034772133 -0.074676305 -0.008924213 -0.032986460 0.000543036 -0.007070002 -0.012553220 0.000687157 0.003660186 0.004701430 0.001445245 -0.003539975 -0.008001687 0.000558980 -0.001616541 0.003670131 -0.009588664 0.000665224 0.001069703 0.005143705 0.005644459 -0.000130369 -0.004888541 -0.007401557 0.000812791 -0.003100752 0.003359378 -0.010278982 -0.001702036 0.007808632 0.000540366 0.004689253 -0.007322954 0.000804760 0.004964786 -0.004197510 0.004621714 0.000570385 0.002154560 0.006125132 -0.008908467 0.006926415 -0.006950995 0.017060783 -0.001665808 0.006095940 -0.004590615 -0.011775199 0.003046253 0.004072242 0.004855018 0.000672219 0.000989157 0.002365174 0.006698507 -0.000075316 -0.006914650 -0.017049512 -0.001241985 0.011909045 0.000386206 -0.021997930 0.001954246 -0.010401407 0.015863596 -0.005350633 -0.004839103 -0.019447219 -0.019930529 -0.019025629 0.060066049 0.008675254 0.027600364 -0.000128267 0.001946166 0.004117431 0.000754573 -0.002567753 -0.004909635 0.000420194 -0.000934242 0.003675390 -0.001116049 -0.002173543 -0.001888154 -0.000092162 0.001618644 0.000587228 -0.000800440 -0.002368634 -0.000854323 -0.000946860 0.000814662 0.001897283 -0.000087641 -0.000151463 -0.003303060 0.000933388 -0.000477262 -0.000325650 0.000247694 0.001027310 -0.000073133 0.000920091 -0.000794494 -0.002897196 -0.000030920 -0.000230102 0.001158912 -0.000067906 0.002362021 -0.001739843 0.001618137 -0.004734807 0.003447351 -0.000878803 0.000330583 -0.000913919 -0.004102150 -0.000084338 0.002390875 0.000105174 -0.002342272 0.002484504 0.000280986 -0.000053508 0.000552707 0.003279437 0.000475101 -0.000284527 -0.001599008 0.003598196 0.000156644 -0.000089557 -0.001958038 0.000073261 -0.000612402 -0.000835570 0.000855139 0.001579955 -0.003232225 0.003878544 0.001713751 0.005267843 0.000679358 -0.004747812 -0.000681471 0.001557246 -0.001682741 -0.001210792 0.001866243 0.000182348 0.001189653 0.000426818 -0.000899982 -0.003717120 0.000117618 0.000853672 -0.001667331 0.000844342 -0.000019785 -0.005245035 0.000263917 -0.004673904 -0.000486093 0.005465344 -0.002675308 0.002478954 0.001360334 0.074676305 0.010914688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.83891515942 -1119.83899283911 -0.000077679693 -1119.83899126532 0.000001573792 -1119.83899345321 -0.000002187890 -1119.83899360191 -0.000000148702 -1119.83899363754 -0.000000035633 -1119.83899364004 -0.000000002497 -1119.83899364005 -0.000000000012 -1119.83899364015 -0.000000000100 -1119.83899364 9 1.114060120171e+03 -7.597130704560e+03 2.867242151366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795027 -18.750120 -18.740195 -10.024066 -9.975965 -9.975764 -9.934046 -9.932972 -9.921719 -9.920445 -9.919959 -9.914472 -9.914429 -9.911823 -9.910927 -9.909553 -9.909544 -9.906295 -9.905397 -9.904782 -9.903831 -9.901407 -9.900026 -9.899049 -9.898498 -9.881684 -0.995147 -0.932048 -0.926369 -0.803769 -0.786133 -0.747182 -0.733956 -0.728909 -0.703947 -0.690724 -0.676836 -0.663065 -0.651136 -0.628158 -0.613169 -0.608430 -0.579626 -0.566471 -0.563229 -0.550170 -0.538621 -0.520680 -0.498681 -0.488998 -0.458676 -0.457972 -0.452582 -0.447733 -0.438517 -0.430692 -0.425272 -0.420384 -0.413334 -0.407219 -0.396366 -0.392407 -0.390758 -0.381277 -0.378744 -0.374027 -0.371999 -0.364577 -0.362389 -0.358520 -0.355197 -0.350539 -0.344775 -0.339078 -0.336850 -0.335092 -0.331749 -0.323714 -0.322736 -0.318424 -0.315899 -0.313588 -0.309498 -0.301782 -0.300126 -0.294282 -0.291455 -0.283728 -0.281196 -0.279125 -0.268394 -0.261368 -0.252216 -0.242604 -0.229474 -0.215371 -0.187379 -0.087031 -0.042434 0.015705 0.037696 0.050704 0.059575 0.064378 0.068306 0.076080 0.079996 0.081718 0.089087 0.093707 0.096041 0.100419 0.104822 0.109319 0.111038 0.114531 0.115322 0.119618 0.122822 0.124948 0.127771 0.129022 0.132376 0.136706 0.137542 0.146572 0.147666 0.154305 0.156508 0.157511 0.163840 0.165885 0.170611 0.174405 0.177152 0.181873 0.184740 0.192456 0.193601 0.197104 0.200021 0.205684 0.207721 0.211902 0.212504 0.216519 0.219960 0.226548 0.227216 0.232248 0.236029 0.238697 0.243761 0.244937 0.255215 0.260018 0.264650 0.270166 0.276271 0.280308 0.286419 0.291393 0.295925 0.298116 0.304854 0.307421 0.311676 0.321155 0.326823 0.329004 0.335096 0.339920 0.341398 0.348710 0.355082 0.360393 0.364284 0.365792 0.369786 0.375816 0.382044 0.383581 0.388841 0.398098 0.403444 0.409304 0.417239 0.418505 0.422907 0.429173 0.436320 0.438580 0.443466 0.448698 0.455847 0.464119 0.473390 0.476204 0.480772 0.486176 0.495977 0.503107 0.512650 0.515780 0.519815 0.523773 0.527419 0.538879 0.549919 0.560334 0.564905 0.570373 0.573673 0.582937 0.597130 0.612142 0.624930 0.632123 0.644851 0.655187 0.655898 0.666402 0.676526 0.701005 0.707709 0.730792 0.744467 0.769964 0.785650 0.788339 0.793581 0.816071 0.830731 0.835298 0.843959 0.851718 0.874092 0.876921 0.880789 0.888160 0.913639 0.917271 0.930793 0.935341 0.944494 0.949309 0.953591 0.965551 0.974742 0.982964 1.001261 1.006035 1.010555 1.015718 1.027697 1.039265 1.045136 1.075196 1.079049 1.086734 1.096962 1.111433 1.116483 1.124043 1.130996 1.141176 1.149059 1.158010 1.158571 1.176389 1.180172 1.180868 1.200106 1.204155 1.232025 1.238212 1.245100 1.263832 1.267782 1.270372 1.287826 1.297977 1.319216 1.332824 1.340501 1.344600 1.396889 1.405393 1.439999 1.473303 1.487104 1.500195 1.544769 1.636942 1.656737 1.681469 1.710260 1.830729 22.371371 22.417705 22.479591 22.527302 22.558653 22.592327 22.595673 22.602720 22.612133 22.624136 22.632017 22.643621 22.649715 22.672868 22.677912 22.688159 22.692953 22.708626 22.718288 22.741235 22.755981 22.764241 22.789988 41.539382 41.567223 41.583595 29.114668 29.116997 29.117282 15.957294 15.956543 15.959620 15.954949 15.958319 15.955937 15.958134 15.957620 15.957899 15.955976 15.955921 15.956800 15.956446 15.956264 15.956867 15.957128 15.956879 15.952748 15.955229 15.956597 15.956411 15.955718 15.955362 2.481762 2.621493 2.714095 1.315962 1.392903 1.424098 1.392474 1.378102 1.433304 1.532657 1.515217 1.467021 1.459982 1.404293 1.515014 1.389710 1.409985 1.532975 1.438207 1.432031 1.561286 1.384832 1.257249 1.391632 1.248700 1.237744 1.101959 1.073810 1.011634 1.195216 1.119061 1.297733 1.104589 1.105486 1.186708 1.339791 1.174133 1.334075 1.252753 1.275399 1.207628 1.363620 1.554999 1.471492 1.303281 1.337216 1.251569 1.248653 1.274552 1.391465 1.448346 1.283657 1.383967 1.385651 1.314175 1.469556 1.249941 1.321870 1.366057 1.423834 1.426773 1.389275 1.250492 1.446551 1.638734 1.610955 1.508610 2.275660 1.481182 2.367902 2.327713 1.813923 2.223050 1.642252 1.996311 1.117868 1.175774 1.201186 1.110414 1.165274 1.150585 1.220478 1.148511 1.343297 1.080951 1.214473 1.209710 1.326730 1.196161 1.185724 1.189253 1.177278 1.294421 1.245847 1.232136 1.266166 1.244089 1.245217 1.303870 1.342405 1.463056 1.336698 1.363627 1.267279 1.237433 1.322162 1.341693 1.287394 1.183283 1.460806 1.408283 1.475380 1.315781 1.336472 1.399932 1.289514 1.322140 1.251636 1.437146 1.443236 1.447281 1.606861 1.549387 1.480096 1.556159 1.532188 1.666316 1.445592 1.605423 1.499461 1.598668 1.610709 1.515395 1.387625 1.772599 1.582325 1.688417 1.616052 1.702499 1.571121 1.695940 1.727883 1.736440 1.674170 2.211182 1.855706 1.823718 1.946932 1.786468 1.938454 2.049624 1.887205 2.087037 1.854360 2.214716 1.984121 2.380518 2.291248 2.419246 2.189762 2.133614 2.240295 2.044626 1.904380 2.006944 2.395220 2.395548 2.177240 1.840570 1.934306 1.968894 2.002741 1.918145 2.139410 2.153222 2.268452 2.303502 2.157969 2.568286 2.146403 2.494373 2.385924 2.400861 2.029889 2.369955 2.174355 2.204952 2.090868 1.949259 1.929143 2.163942 2.067597 2.009306 1.967704 2.135740 2.023824 2.172594 2.107717 2.118636 2.129579 2.334030 2.546734 2.449235 2.232496 2.318155 2.303474 2.396944 2.697750 2.507015 2.575749 2.504550 2.532982 2.704534 2.726912 2.929109 2.883690 2.860851 2.927318 2.980096 3.045262 2.967500 2.928072 2.935888 2.942611 2.935428 2.990253 3.003296 2.962145 2.996626 2.939204 2.803987 2.869132 2.888556 2.765049 2.920809 2.748347 2.765770 2.719545 2.758679 2.741348 2.788738 2.774250 2.752848 2.821306 2.796641 2.790066 2.813486 2.785426 2.838242 2.823575 2.818078 2.822999 2.772469 3.002749 2.797144 2.856937 2.783117 2.809491 3.073432 2.918538 2.917152 2.889351 2.871590 3.365993 3.039040 3.075955 3.258093 3.522143 3.718020 4.796739 5.031304 5.424289 57.416854 57.409182 57.414736 57.410709 57.412007 57.407057 57.407500 57.408142 57.407039 57.393664 57.394625 57.393741 57.404225 57.379624 57.383780 57.389627 57.400604 57.381071 57.398341 57.396193 57.401058 57.394921 57.406506 105.846162 105.842955 105.841037 1.114060120171D+03 PT10709.800S 2018-02-10T04:30:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13234 0.85924 0.94408 0.92063 1.02117 1.22794 1.19662 0.15026 0.41238 0.38881 1.13245 0.85921 0.97545 0.82481 1.23129 1.04208 1.13682 0.35995 0.30405 0.31886 1.13244 0.85922 0.97342 0.83937 1.07167 1.35647 0.97701 0.22414 0.44053 0.31924 1.17434 0.81379 0.71780 0.55352 0.84477 0.87082 0.86870 -0.08736 -0.03257 -0.10882 1.17432 0.81389 0.71579 0.61972 0.87591 0.85415 0.88961 0.06698 0.02931 0.14128 1.17428 0.81390 0.71679 0.61020 0.86999 0.86422 0.89678 0.03273 0.03636 0.10431 1.17434 0.81392 0.71733 0.61551 0.85325 0.86804 0.88824 -0.01021 0.04466 0.16455 1.17450 0.81365 0.73996 0.55821 0.81971 0.85343 0.83036 -0.06728 -0.03823 -0.07048 1.17425 0.81407 0.71796 0.67899 0.87132 0.89773 0.90493 0.12721 0.15785 0.20198 1.17425 0.81414 0.71936 0.65184 0.85022 0.90280 0.92102 0.08892 0.18989 0.27318 1.17431 0.81372 0.71530 0.61550 0.87229 0.86030 0.86138 0.01334 -0.07236 -0.10090 1.17424 0.81407 0.71611 0.67637 0.86707 0.88792 0.91842 0.10237 0.18381 0.21840 1.17425 0.81409 0.71922 0.65367 0.89061 0.85933 0.92815 0.15854 0.09828 0.23139 1.17426 0.81413 0.72030 0.65665 0.86612 0.89685 0.90917 0.06570 0.17565 0.22475 1.17417 0.81417 0.72049 0.73311 0.93764 0.93385 0.86424 0.22114 0.28604 0.14884 1.17423 0.81413 0.72021 0.66994 0.88203 0.92474 0.87891 0.14018 0.24923 0.12426 1.17447 0.81372 0.76171 0.36586 0.92271 0.90198 0.72758 -0.14574 -0.23312 0.12990 1.17421 0.81410 0.71831 0.69771 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0.51316 0.25709 0.51665 0.26332 0.51531 0.25178 0.51724 0.25940 0.51734 0.25601 0.51128 0.24964 0.51760 0.26020 0.51630 0.25577 0.51349 0.27131 0.51410 0.25710 0.50813 0.23136 0.51540 0.27146 0.51368 0.23627 0.51427 0.25301 0.50954 0.26732 0.51382 0.25085 0.51354 0.26883 0.51564 0.26808 0.51303 0.26599 0.51197 0.25812 0.51157 0.25372 0.51418 0.25337 0.51545 0.26895 0.50862 0.24560 0.50798 0.26031 0.51118 0.23358 0.50950 0.23910 0.50875 0.24170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258642 -0.211607 -0.235180 0.371589 -0.157050 -0.146417 -0.095695 0.366194 -0.542456 -0.568303 0.228935 -0.544028 -0.516848 -0.483183 -0.813504 -0.569657 0.538500 -0.641016 -0.491897 -0.809563 -0.427044 -0.564282 -0.586062 -0.520626 0.148676 0.178382 0.218296 0.238574 0.200898 0.211034 0.229751 0.220032 0.232907 0.223360 0.226648 0.239076 0.222206 0.227925 0.215198 0.228796 0.260502 0.213133 0.250048 0.232716 0.223140 0.235331 0.217625 0.216281 0.220982 0.229910 0.234707 0.232444 0.215604 0.245776 0.231707 0.255235 0.251395 0.249546 0.00000 7.21720460e-01 -1.25511741e+00 -2.41731462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8344 -3.1902 -0.6144 3.7309 -226.5749 -153.5577 -156.4681 -19.6229 -32.0446 -3.3708 -47.7080 25.3092 22.3988 -19.6229 -32.0446 -3.3708 204.2632 -12.3534 -1.1526 -42.4027 -114.6438 17.3675 27.6666 -3.4549 -5.8581 -19.9079 -17219.3380 -1672.2031 -1184.9425 -620.3146 -1224.4359 9.1600 -3.5021 14.9839 -13.7279 -2505.3293 -2501.7336 -471.9147 -84.1724 6.7954 2.7106 0 -1119.8389936 9.611E-9 9.592E-5 -35.4697049,18.8167573,16.6529476,-14.5891211,-23.8244123,-2.5060812 C01[X(C23H32O3)] 0.7217205 -1.2551174 -0.2417315 @ -0.000246922 -0.000032020 0.000077319 0.000130829 0.000106556 0.000190774 -0.000236439 -0.000047925 -0.000270879 -0.000096811 0.000031739 0.000089604 -0.000071742 0.000019852 0.000098645 -0.000058205 -0.000050776 -0.000195252 -0.000088502 0.000038954 0.000176177 0.000195458 0.000267015 0.000110270 0.000049150 0.000006489 0.000028083 -0.000042312 -0.000011125 -0.000156286 0.000123902 0.000057146 -0.000194161 -0.000017949 -0.000024032 0.000007137 0.000074548 -0.000209505 0.000122318 -0.000021647 0.000010270 0.000031524 0.000142076 0.000028414 -0.000080482 -0.000056806 -0.000007574 -0.000115204 -0.000048354 0.000017409 0.000006500 0.000033159 -0.000170541 0.000004445 0.000065396 0.000012258 -0.000032574 -0.000045537 -0.000004816 0.000162832 -0.000020519 -0.000023000 -0.000147029 -0.000041523 0.000139492 -0.000155590 -0.000050400 0.000093539 -0.000127495 0.000167670 -0.000094510 -0.000060862 -0.000086698 -0.000080454 -0.000393789 0.000255991 0.000020986 0.000570787 0.000019472 -0.000005567 -0.000019344 0.000045357 -0.000018980 0.000092064 0.000011671 -0.000022113 -0.000064891 -0.000042533 -0.000024053 0.000031820 -0.000039643 -0.000048192 0.000036278 0.000019150 0.000050919 0.000055003 -0.000017185 0.000045177 0.000022732 0.000000028 -0.000024936 0.000038258 -0.000000763 -0.000005894 -0.000038232 -0.000024983 -0.000007577 -0.000046006 0.000003979 0.000035897 -0.000078398 -0.000038092 0.000031077 0.000015680 0.000016133 0.000028801 -0.000020842 -0.000039600 -0.000015296 0.000024128 -0.000035948 -0.000014908 -0.000022798 -0.000046904 0.000007619 -0.000028659 0.000115508 -0.000049731 0.000030234 0.000022646 -0.000010601 0.000012545 0.000022825 0.000052982 0.000010296 -0.000006359 0.000051585 -0.000034413 -0.000003807 -0.000054896 0.000030119 -0.000017435 -0.000009366 0.000021450 0.000011112 -0.000007157 -0.000036204 0.000013502 0.000001705 -0.000030317 0.000008317 -0.000017607 0.000021251 -0.000001775 0.000030676 0.000041621 0.000022332 0.000029883 0.000059330 0.000045960 -0.000019665 0.000005674 0.000017709 -0.000119629 0.000013890 0.000039595 -0.000019121 0.000023461 -0.000048406 0.000045976 0.000021371 -0.000079675 -0.000010850 0.000066086 324.2442999999998 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250800 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13630.inp" -scrdir="/scratch/" chk=000250800-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 000250800 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000551 0.000097 0.021132 0.006892 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.124830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.9894732677 324 752 324 97 97 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 58 58 58 1.00e+00 60 F C23H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:20,15,21,24,18,14,22,12,10,16,19,9,13,23,17,26,6,7,5,25,11,4,8,3,2,1/CRV:14.3,15.3,16.3,20.3,24.1,25.1/rA:58OO1O1CCCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s8;s11;s14s17;s11;s11;s16;s19;s17;s21;s1s2s24;s3s22s23;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5658645 0.0929934 0.0898935 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= 24310 NPrTT= 121920 LenC2= 20851 LenP2D= 64920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.22D-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= 301 302 303 304 304 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1119.25120998470 -1119.44718806375 -0.195978079049 -1119.55670202479 -0.109513961033 -1118.55124321141 1.005458813377 -1119.75239928790 -1.201156076489 -1119.81575261911 -0.063353331211 -1119.83783410148 -0.022081482375 -1119.83872939392 -0.000895292441 -1119.83882113088 -0.000091736955 -1119.83884132698 -0.000020196102 -1119.83896632473 -0.000124997749 -1119.83897572237 -0.000009397640 -1119.83896537904 0.000010343333 -1119.83897869198 -0.000013312940 -1119.83897917086 -0.000000478885 -1119.83897917282 -0.000000001959 -1119.83897917298 -0.000000000162 -1119.83897917312 -0.000000000134 -1119.83897917317 -0.000000000049 -1119.83897917 19 1.114060176898e+03 -7.597130843281e+03 2.867242213942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 750000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.26D+02 1.33D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.92D+02 3.42D+00. 174 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.70D-01 4.58D-02. 174 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.34D-04 6.55D-04. 85 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.04D-08 8.38D-06. 6 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.20D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.25D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 790 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.417 -0.479 216.546 -16.704 1.733 196.910 504.696 -7.807 378.397 -65.127 7.116 376.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14606.700S 2018-02-10T05:31:46.000+01:00 -18.79503 -18.75012 -18.74019 -10.02407 -9.97596 -9.97576 -9.93404 -9.93297 -9.92172 -9.92045 -9.91996 -9.91447 -9.91443 -9.91182 -9.91093 -9.90955 -9.90954 -9.90629 -9.90539 -9.90478 -9.90383 -9.90141 -9.90003 -9.89905 -9.89850 -9.88168 -0.99515 -0.93205 -0.92637 -0.80377 -0.78613 -0.74718 -0.73396 -0.72891 -0.70395 -0.69072 -0.67684 -0.66307 -0.65114 -0.62816 -0.61317 -0.60843 -0.57963 -0.56647 -0.56323 -0.55017 -0.53862 -0.52068 -0.49868 -0.48900 -0.45868 -0.45797 -0.45258 -0.44773 -0.43852 -0.43069 -0.42527 -0.42038 -0.41333 -0.40722 -0.39637 -0.39241 -0.39076 -0.38128 -0.37874 -0.37403 -0.37200 -0.36458 -0.36239 -0.35852 -0.35520 -0.35054 -0.34477 -0.33908 -0.33685 -0.33509 -0.33175 -0.32371 -0.32274 -0.31842 -0.31590 -0.31359 -0.30950 -0.30178 -0.30013 -0.29428 -0.29145 -0.28373 -0.28120 -0.27912 -0.26839 -0.26137 -0.25222 -0.24260 -0.22947 -0.21537 -0.18738 -0.08703 -0.04243 0.01571 0.03770 0.05071 0.05957 0.06438 0.06831 0.07608 0.08000 0.08172 0.08909 0.09371 0.09604 0.10042 0.10482 0.10932 0.11104 0.11453 0.11532 0.11962 0.12282 0.12495 0.12777 0.12902 0.13238 0.13671 0.13754 0.14657 0.14767 0.15431 0.15651 0.15751 0.16384 0.16588 0.17061 0.17441 0.17715 0.18187 0.18474 0.19246 0.19360 0.19711 0.20002 0.20568 0.20772 0.21190 0.21250 0.21652 0.21996 0.22655 0.22722 0.23225 0.23603 0.23870 0.24376 0.24494 0.25521 0.26002 0.26465 0.27017 0.27627 0.28031 0.28642 0.29139 0.29592 0.29811 0.30486 0.30742 0.31168 0.32116 0.32682 0.32900 0.33510 0.33992 0.34140 0.34871 0.35508 0.36039 0.36428 0.36579 0.36979 0.37582 0.38204 0.38358 0.38884 0.39810 0.40344 0.40930 0.41724 0.41851 0.42291 0.42917 0.43632 0.43858 0.44347 0.44870 0.45584 0.46412 0.47339 0.47621 0.48077 0.48617 0.49597 0.50311 0.51265 0.51578 0.51982 0.52377 0.52742 0.53888 0.54992 0.56033 0.56490 0.57038 0.57368 0.58294 0.59713 0.61215 0.62493 0.63212 0.64485 0.65519 0.65590 0.66640 0.67653 0.70101 0.70771 0.73079 0.74447 0.76996 0.78565 0.78834 0.79358 0.81607 0.83073 0.83530 0.84396 0.85172 0.87409 0.87692 0.88079 0.88816 0.91364 0.91727 0.93079 0.93534 0.94449 0.94931 0.95359 0.96555 0.97474 0.98296 1.00126 1.00604 1.01056 1.01572 1.02770 1.03926 1.04514 1.07519 1.07905 1.08673 1.09696 1.11143 1.11648 1.12404 1.13100 1.14118 1.14906 1.15801 1.15857 1.17639 1.18017 1.18087 1.20011 1.20416 1.23203 1.23822 1.24510 1.26383 1.26778 1.27038 1.28783 1.29798 1.31922 1.33282 1.34050 1.34460 1.39689 1.40539 1.44000 1.47330 1.48711 1.50020 1.54477 1.63695 1.65674 1.68147 1.71026 1.83073 22.37137 22.41770 22.47959 22.52730 22.55865 22.59233 22.59567 22.60272 22.61213 22.62414 22.63202 22.64362 22.64972 22.67287 22.67791 22.68816 22.69295 22.70863 22.71829 22.74124 22.75598 22.76424 22.78999 41.53938 41.56722 41.58360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258622 -0.211607 -0.235185 0.371743 -0.156983 -0.146515 -0.095648 0.366057 -0.542557 -0.568328 0.228853 -0.544035 -0.516806 -0.483160 -0.813540 -0.569611 0.538610 -0.641074 -0.491870 -0.809537 -0.427024 -0.564315 -0.586092 -0.520632 0.148665 0.178401 0.218272 0.238597 0.200893 0.211043 0.229762 0.220032 0.232912 0.223364 0.226654 0.239075 0.222202 0.227925 0.215195 0.228796 0.260503 0.213135 0.250046 0.232710 0.223150 0.235333 0.217621 0.216275 0.220982 0.229904 0.234705 0.232439 0.215601 0.245779 0.231709 0.255241 0.251399 0.249553 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 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.258622 -0.211607 -0.235185 0.371743 0.061289 0.092082 0.105245 0.366057 -0.101752 -0.115384 0.228853 -0.094017 -0.055529 -0.040040 -0.111105 -0.086854 0.538610 -0.182591 -0.057974 -0.123946 0.021017 -0.086827 -0.330851 -0.019681 0.148665 0.178401 0.00000 7.29109813e-01 1.25450706e+00 2.21665000e-01 3.30416599e+02 -4.79368751e-01 2.16546304e+02 -1.67041449e+01 1.73349809e+00 1.96909887e+02 -18.6249 -10.0462 -6.7758 -0.0006 -0.0004 0.0007 26.3989 40.5194 52.6484 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5495 40.1735 52.5869 67.6988 91.4775 115.3715 134.7596 142.5154 146.2035 169.9024 174.8777 182.3559 203.7016 218.6619 225.7164 234.1414 257.8390 270.3963 280.9318 289.3577 314.2465 322.0101 342.7217 351.8960 372.3819 384.9946 399.4761 424.8639 430.7104 447.3048 449.4382 460.8276 480.9529 498.1102 507.8100 527.1813 535.9395 558.0291 574.3096 597.1664 615.6962 643.7385 664.0835 680.1651 726.3444 742.2229 772.0081 774.5989 790.9467 806.7611 810.5366 834.6277 842.9783 861.5442 876.3351 885.4481 893.7184 908.9962 915.4575 922.4527 933.3445 947.5146 960.6768 966.0203 970.7683 982.3956 999.8302 1007.5156 1016.8230 1027.5641 1033.8433 1041.9033 1062.7507 1070.9453 1078.6574 1079.2322 1102.0176 1110.9673 1112.3881 1121.4794 1122.5487 1133.0882 1148.7311 1155.0488 1161.5840 1184.9007 1186.2175 1189.0686 1200.9468 1209.8812 1222.3687 1223.8459 1229.6768 1233.4326 1240.5569 1252.1126 1257.7797 1270.4816 1278.2372 1282.2987 1285.2718 1293.8832 1301.0766 1304.0263 1316.0128 1319.6003 1321.7081 1328.4711 1334.2682 1339.3703 1341.8638 1343.8649 1347.0402 1352.1948 1353.0929 1362.0869 1392.7625 1399.5102 1442.8101 1453.2518 1456.6131 1458.3456 1460.2841 1465.5846 1467.5895 1467.8320 1472.4242 1478.5186 1483.5649 1485.7768 1488.8151 1492.1442 1495.6780 1585.9198 1622.5065 1662.4552 2909.8218 2918.6329 2951.6208 2961.3923 2971.1382 2972.5672 2974.9095 2981.5502 2986.6557 2995.1930 2995.9238 2996.7128 2997.8503 3005.7228 3010.7494 3014.5082 3031.0663 3033.3911 3038.8996 3042.8072 3048.3466 3049.9889 3052.8014 3061.8126 3067.7322 3075.7142 3077.5304 3082.9512 3093.0645 3093.2923 3105.9763 3117.0898 6.4170 4.1747 4.8637 5.0343 2.7253 2.5188 3.6936 2.7539 2.6528 5.1043 1.9936 1.9851 2.5961 1.6645 1.6165 1.9644 2.4374 2.7335 2.5270 2.2447 2.7676 2.4978 3.1278 3.9212 2.7811 3.0614 3.0827 3.2001 3.5362 5.1415 3.1445 3.1685 3.1020 2.8313 3.6393 2.7200 2.5449 2.7676 3.9240 4.6245 3.8735 3.5632 2.8442 3.2287 2.2893 2.2351 1.8466 2.0871 3.3480 2.1870 1.8160 2.2379 2.2177 2.3068 2.1509 1.5350 2.9849 2.1561 1.9597 1.9342 1.7561 1.9188 2.2311 2.3802 2.0784 2.4279 2.1960 1.9182 2.4552 2.0424 1.8328 1.9546 2.1978 2.4089 2.6052 2.2672 1.6476 2.3725 1.9110 1.8946 2.4164 2.2279 2.0896 2.0152 2.0763 1.5258 1.8418 1.8515 1.7464 1.7556 1.5912 1.5176 1.4094 1.5491 1.5423 1.3580 1.2902 1.6570 1.9643 1.3673 1.3793 1.3528 1.4201 1.4113 1.4557 1.3756 1.4622 1.3860 1.4216 1.6773 1.4077 1.8207 1.4189 1.3828 1.4645 1.4894 1.1985 1.1888 1.0790 1.0753 1.0867 1.0808 1.0713 1.0838 1.0830 1.0872 1.0746 1.0788 1.0540 1.0598 1.0780 1.0763 1.0657 10.0868 7.7168 11.3436 1.0815 1.0793 1.0665 1.0705 1.0675 1.0649 1.0647 1.0626 1.0371 1.0596 1.0598 1.0594 1.0653 1.0386 1.0642 1.0617 1.0995 1.0969 1.0972 1.0986 1.1003 1.1027 1.1013 1.0959 1.1027 1.1036 1.0989 1.0989 1.0968 1.0979 1.0990 1.0911 0.0025 0.0040 0.0079 0.0136 0.0134 0.0198 0.0395 0.0330 0.0334 0.0868 0.0359 0.0389 0.0635 0.0469 0.0485 0.0635 0.0955 0.1178 0.1175 0.1107 0.1610 0.1526 0.2165 0.2861 0.2272 0.2674 0.2898 0.3403 0.3865 0.6061 0.3742 0.3964 0.4228 0.4139 0.5529 0.4454 0.4307 0.5078 0.7625 0.9716 0.8651 0.8700 0.7390 0.8800 0.7116 0.7255 0.6484 0.7378 1.2340 0.8387 0.7029 0.9185 0.9285 1.0088 0.9732 0.7090 1.4047 1.0496 0.9676 0.9697 0.9013 1.0150 1.2132 1.3087 1.1540 1.3805 1.2934 1.1472 1.4957 1.2706 1.1542 1.2502 1.4625 1.6278 1.7859 1.5558 1.1789 1.7253 1.3933 1.4039 1.7941 1.6853 1.6246 1.5841 1.6506 1.2621 1.5269 1.5424 1.4840 1.5141 1.4008 1.3392 1.2557 1.3885 1.3985 1.2544 1.2026 1.5758 1.8910 1.3246 1.3424 1.3343 1.4164 1.4140 1.4854 1.4113 1.5049 1.4412 1.4911 1.7728 1.4934 1.9373 1.5169 1.4897 1.5798 1.6280 1.3698 1.3719 1.3235 1.3381 1.3585 1.3543 1.3459 1.3716 1.3744 1.3801 1.3727 1.3894 1.3669 1.3784 1.4078 1.4118 1.4046 14.9474 11.9691 18.4715 5.3951 5.4170 5.4745 5.5316 5.5519 5.5442 5.5518 5.5653 5.4506 5.6008 5.6043 5.6054 5.6408 5.5285 5.6836 5.6846 5.9517 5.9464 5.9698 5.9927 6.0239 6.0435 6.0474 6.0532 6.1143 6.1510 6.1319 6.1539 6.1825 6.1893 6.2467 6.2462 3.6071 4.3168 1.1645 0.6043 0.9700 2.0452 0.9489 1.2402 2.0614 1.7467 0.8652 0.4912 0.3859 0.1844 0.7830 0.1583 0.2359 0.7276 1.0132 0.4706 0.9921 1.5160 2.3789 0.8231 2.1869 1.8528 1.2512 1.0630 0.9388 1.7267 6.6794 0.2778 0.7343 3.1459 3.0059 0.1147 0.3020 1.5069 4.7544 3.3434 4.8529 0.1259 5.2322 4.6511 2.0687 1.4794 5.5930 4.8396 10.2605 0.1411 2.4597 4.4588 2.1184 19.1491 0.6117 23.2995 16.3017 13.4421 8.6984 4.3902 1.7671 42.8196 41.9663 30.1777 13.0744 29.1586 4.6728 9.6688 85.6593 10.9262 4.5722 11.6429 11.2388 22.7133 13.6532 30.1363 10.0511 3.8353 2.1233 6.6778 19.0746 6.8936 73.3754 0.2096 12.8848 35.4745 12.3113 16.0454 14.7429 0.6678 34.0354 39.3249 4.0941 49.1863 7.1112 0.7913 3.1407 2.4143 35.0102 7.3234 1.3404 5.7716 10.1549 3.8616 0.8442 2.1591 10.7658 10.3388 1.1597 4.7877 8.3843 7.0532 3.3186 0.9981 2.9361 1.7041 13.8808 29.3172 18.5660 11.8346 22.0726 7.3126 12.0231 3.9882 11.7524 4.5553 4.5092 11.0215 6.6715 0.9521 15.0643 7.9376 9.9852 160.8794 212.9283 363.1451 6.2020 21.5584 14.8992 11.0008 18.5945 51.1349 28.4763 23.2313 22.3828 16.3614 21.3358 32.9079 19.4787 25.9643 23.3200 33.1603 21.9091 44.8206 22.5312 58.9181 10.0210 13.2669 37.9178 22.5306 23.6742 51.4728 39.8919 24.1225 25.5990 31.8344 22.6083 10.9726 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.04 0.01 -0.02 0.17 0.18 0.00 0.32 0.00 0.00 -0.08 -0.01 0.00 -0.09 -0.01 0.00 -0.11 0.00 -0.01 -0.12 -0.02 0.00 -0.01 -0.01 -0.02 -0.14 0.00 0.00 -0.05 -0.01 0.00 -0.07 0.00 0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 -0.10 0.07 0.04 -0.08 -0.10 -0.01 0.00 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