Gaussian 09 GINC-KIMIK2019 CBGUSER 000242129 EM64L-G09RevD.01 18-Jan-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 300.2228999999998 0 1 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25567.inp" -scrdir="/scratch/" chk=000242129.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 000242129 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 11 23 13 52 22 24 5 6 12 25 9 11 16 7 14 26 8 10 27 15 17 19 10 28 29 30 31 13 32 13 33 34 35 18 36 37 18 20 38 39 40 21 41 42 43 44 45 46 22 47 48 22 49 50 51 53 54 55 56 57 58 1.4388 1.4448 1.4247 0.9932 1.4528 1.4364 1.5625 1.5337 1.5357 1.1217 1.5368 1.5611 1.5337 1.5546 1.5407 1.1148 1.5679 1.5451 1.1187 1.5271 1.5541 1.5401 1.5384 1.105 1.1062 1.1107 1.1067 1.5684 1.1038 1.5483 1.1046 1.0994 1.1071 1.4954 1.109 1.1106 1.3401 1.5043 1.0994 1.0951 1.095 1.5291 1.1077 1.1066 1.0898 1.0954 1.0958 1.0961 1.5343 1.1083 1.1131 1.5335 1.1082 1.1045 1.1094 1.0926 1.0959 1.0962 1.0972 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 17 5 5 5 10 10 28 7 7 7 9 9 30 1 1 1 5 5 13 4 4 4 13 13 33 2 2 2 11 11 12 6 6 6 18 18 36 8 8 18 5 5 5 38 38 39 8 8 8 21 21 41 14 14 15 8 8 8 44 44 45 15 15 15 22 22 47 17 17 17 22 22 49 3 3 3 20 20 21 1 1 1 53 53 54 3 3 3 56 56 57 1 2 3 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 16 16 16 16 16 16 17 17 17 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 52 24 6 12 25 12 25 25 9 11 16 11 16 16 7 14 26 14 26 26 8 10 27 10 27 27 15 17 19 17 19 19 10 28 29 28 29 29 9 30 31 30 31 31 5 13 32 13 32 32 13 33 34 33 34 34 11 12 35 12 35 35 18 36 37 36 37 37 18 20 20 38 39 40 39 40 40 21 41 42 41 42 42 15 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 51 21 51 51 53 54 55 54 55 55 56 57 58 57 58 58 113.988 109.9621 114.7841 110.9421 104.2784 107.9841 119.0206 107.0557 107.0941 107.2264 100.5933 113.8927 115.0293 110.6638 109.1843 108.4713 110.6723 110.0616 109.5951 109.3414 108.6837 110.2154 112.8417 107.0875 111.6262 107.2515 107.5184 110.0322 107.6282 111.3323 109.9174 107.4694 110.4718 109.9941 110.6733 110.2298 110.1651 109.8104 105.8943 114.467 109.4342 109.2074 108.7396 108.884 105.7461 107.0918 109.5204 110.0997 105.206 112.6746 112.0183 104.3249 112.21 112.4515 110.1451 111.9362 105.8966 110.7783 110.6841 103.4858 106.6061 112.9139 112.4515 112.6617 109.3453 110.4235 109.8814 108.7268 105.5574 123.2498 116.7335 119.9189 110.3215 111.9495 111.7856 107.8069 107.1405 107.6224 113.5038 109.1022 109.4002 109.2714 109.2647 106.0273 124.4517 114.2001 121.3468 111.6969 111.296 111.0449 107.4996 107.6827 107.4158 112.2655 111.8957 109.4877 109.1768 109.0484 104.6612 110.1 110.8574 110.3273 109.3186 110.5539 105.5977 102.4722 109.4893 109.4593 111.7265 111.5999 111.6811 110.5256 110.1711 102.4707 111.6288 110.8316 110.8594 102.6839 110.7179 110.7109 110.6188 110.5696 111.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 11 52 52 52 24 24 24 22 22 22 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 5 5 5 28 28 28 29 29 29 1 1 1 5 5 5 32 32 32 4 4 4 33 33 33 34 34 34 6 6 36 36 37 37 8 8 20 20 8 8 8 18 18 18 8 8 8 41 41 41 42 42 42 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 23 23 23 13 13 13 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 32 53 54 55 11 12 35 20 21 51 56 57 58 9 11 16 9 11 16 9 11 16 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 10 28 29 10 28 29 10 28 29 1 13 32 1 13 32 1 13 32 38 39 40 38 39 40 38 39 40 8 10 27 8 10 27 8 10 27 18 36 37 18 36 37 18 36 37 15 17 19 15 17 19 15 17 19 9 30 31 9 30 31 9 30 31 18 20 18 20 18 20 21 41 42 21 41 42 21 41 42 44 45 46 44 45 46 44 45 46 7 30 31 7 30 31 7 30 31 2 12 35 2 12 35 2 12 35 2 11 35 2 11 35 2 11 35 15 43 15 43 15 43 14 43 14 43 22 47 48 22 47 48 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 20 51 3 20 51 3 20 51 -166.149 80.2634 -43.33 61.2539 -62.5829 179.3989 28.6144 -89.4189 149.8952 -160.4032 80.8823 -41.8476 177.9392 59.8375 -64.0195 -66.2029 173.2252 56.5785 164.4963 43.9244 -72.7223 50.8241 -69.7479 173.6054 60.9677 -178.7701 -58.6182 -178.0807 -57.8186 62.3334 -56.6268 63.6354 -176.2127 -36.0868 83.1355 -157.6006 -160.3478 -41.1254 78.1385 78.2176 -162.5601 -43.2962 59.3473 -62.6163 -179.4249 170.2751 48.3116 -68.497 -65.4126 172.6238 55.8152 -151.1492 -34.6722 87.645 94.0266 -149.4963 -27.1792 -31.0601 85.4169 -152.2659 170.1541 -69.7903 51.0456 -68.9656 51.09 171.9259 58.6224 178.678 -60.4862 -176.3226 -50.7827 67.3292 62.7474 -171.7127 -53.6008 -56.2866 69.2533 -172.6349 -164.1136 73.3956 -42.3292 -44.525 -167.0158 77.2593 74.914 -47.5769 -163.3017 -48.3079 -168.0652 70.7321 -174.5347 65.708 -55.4947 67.9377 -51.8195 -173.0222 48.0722 -74.2606 170.4208 172.8463 50.5136 -64.8051 -69.787 167.8802 52.5616 18.4317 -165.1752 136.7884 -46.8185 -102.9455 73.4476 170.3908 48.2846 -67.293 50.5607 -71.5455 172.8769 -67.8697 170.0242 54.4465 56.4454 176.6071 -63.7773 177.0047 -62.8336 56.782 -63.0811 57.0806 176.6962 -52.4035 70.3063 -174.9277 69.8615 -167.4287 -52.6627 -173.8822 -51.1724 63.5936 7.8989 128.3887 -107.6436 -106.9041 13.5856 137.5534 130.3557 -109.1545 14.8132 134.2529 13.7027 -110.5503 13.6403 -106.9099 128.8371 -103.8927 135.557 11.304 14.7113 -165.7097 136.9004 -43.5206 -108.0288 71.5501 -1.3264 179.1233 -177.6096 2.84 48.6112 171.7793 -72.6526 -134.8688 -11.7007 103.8674 -56.5541 64.5376 -178.8474 65.4581 -173.4502 -56.8352 -178.9453 -57.8536 58.7614 -169.3019 -52.1749 73.6634 66.0155 -176.8575 -51.0193 -47.7864 69.3406 -164.8212 169.122 56.3143 -69.4793 47.1137 -65.6939 168.5125 -68.7187 178.4737 52.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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= 22578 NPrTT= 112234 LenC2= 19338 LenP2D= 60198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.79D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00213 0.00231 0.00328 0.00428 0.00528 0.00566 0.00579 0.00599 0.00735 0.00894 0.01002 0.01097 0.01131 0.01221 0.01446 0.01617 0.01654 0.01872 0.02302 0.02458 0.02655 0.02807 0.03128 0.03569 0.03742 0.03759 0.03901 0.04084 0.04301 0.04363 0.04510 0.04608 0.04707 0.04791 0.04816 0.04872 0.04886 0.04986 0.05057 0.05209 0.05268 0.05356 0.05370 0.05388 0.05420 0.05556 0.05600 0.05635 0.05674 0.05908 0.05970 0.06025 0.06164 0.06274 0.06464 0.06904 0.06987 0.07627 0.07743 0.07906 0.07950 0.07967 0.08273 0.08558 0.08645 0.08862 0.09207 0.09367 0.09543 0.09878 0.09986 0.10286 0.10526 0.10537 0.10638 0.10978 0.11424 0.12493 0.13189 0.13306 0.14090 0.15013 0.15222 0.15680 0.15888 0.15919 0.15977 0.15992 0.16000 0.16000 0.16002 0.16008 0.16021 0.16087 0.16108 0.16218 0.16506 0.16706 0.17554 0.17892 0.19018 0.19511 0.20113 0.21482 0.22057 0.22535 0.24499 0.24835 0.25379 0.26293 0.26612 0.26741 0.27055 0.27293 0.27575 0.28079 0.28206 0.28464 0.28564 0.28720 0.28971 0.29092 0.29334 0.29830 0.30205 0.31439 0.31618 0.31792 0.32011 0.32173 0.32315 0.32518 0.32620 0.32697 0.32778 0.32798 0.32824 0.32852 0.32910 0.32973 0.33025 0.33127 0.33148 0.33186 0.33231 0.33329 0.33741 0.33819 0.33917 0.34009 0.34117 0.34146 0.34172 0.34235 0.34337 0.34392 0.34442 0.34466 0.34504 0.34829 0.37915 0.39230 0.39721 0.41028 0.41301 0.49066 0.54444 RFO step: Lambda=-5.51103802D-08. 1 2 0.00087673 0.00000084 0.00000058 0.00000012 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 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 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 2.78069 2.78011 2.77760 1.88972 2.78713 2.76108 2.94920 2.91176 2.93361 2.11130 2.92188 2.92931 2.93236 2.95468 2.92269 2.09643 2.98173 2.94452 2.10815 2.91476 2.96343 2.95015 2.93481 2.10011 2.09326 2.08902 2.09166 2.99031 2.10183 2.94631 2.08844 2.08577 2.09367 2.85823 2.09508 2.10474 2.57138 2.88132 2.08624 2.08355 2.08469 2.92159 2.09840 2.09094 2.07983 2.08871 2.08541 2.08759 2.90983 2.08740 2.09676 2.91325 2.09218 2.09227 2.10991 2.09424 2.09427 2.08120 2.08244 2.10103 2.09692 1.97506 1.84429 1.98630 1.98632 1.82401 1.84512 2.08404 1.84457 1.86381 1.87870 1.72735 1.98157 2.01021 1.93880 1.91925 1.90762 1.93229 1.90667 1.91805 1.90795 1.89103 1.95862 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-0.00057 -0.00059 -0.00061 -0.00056 -0.00014 -0.00007 -0.00008 -0.00005 0.00002 0.00001 -0.00022 -0.00015 -0.00016 0.00046 0.00019 0.00032 0.00035 0.00009 0.00021 0.00038 0.00012 0.00024 0.00133 0.00147 0.00140 0.00147 0.00160 0.00154 0.00143 0.00157 0.00150 -0.00028 -0.00014 -0.00025 -0.00034 -0.00020 -0.00031 -0.00022 -0.00008 -0.00019 0.00039 0.00050 0.00053 0.00048 0.00059 0.00062 0.00041 0.00052 0.00054 0.00011 0.00017 0.00013 0.00006 0.00013 0.00009 0.00012 0.00018 0.00014 0.00030 0.00035 0.00033 0.00044 0.00048 0.00047 0.00038 0.00043 0.00041 -0.00004 -0.00023 -0.00006 -0.00025 -0.00019 -0.00038 0.00023 0.00029 0.00028 0.00024 0.00030 0.00029 0.00039 0.00045 0.00044 0.00015 0.00027 0.00017 0.00022 0.00035 0.00025 0.00007 0.00020 0.00010 -0.00016 -0.00023 -0.00020 -0.00013 -0.00020 -0.00017 -0.00021 -0.00028 -0.00025 -0.00072 -0.00069 -0.00080 -0.00059 -0.00056 -0.00067 -0.00074 -0.00071 -0.00082 0.00067 0.00068 0.00077 0.00070 0.00071 0.00081 0.00069 0.00070 0.00080 -0.00044 -0.00031 -0.00061 -0.00048 -0.00071 -0.00059 0.00020 0.00008 0.00040 0.00027 0.00023 0.00025 0.00026 0.00005 0.00006 0.00007 -0.00023 -0.00028 -0.00029 -0.00021 -0.00026 -0.00027 -0.00024 -0.00029 -0.00030 -0.00026 -0.00021 -0.00028 -0.00025 -0.00019 -0.00026 -0.00031 -0.00025 -0.00032 0.00021 0.00020 0.00032 0.00030 0.00029 0.00040 0.00025 0.00024 0.00036 2.78063 2.78010 2.77757 1.88977 2.78701 2.76105 2.94920 2.91180 2.93358 2.11126 2.92190 2.92937 2.93239 2.95467 2.92272 2.09641 2.98180 2.94460 2.10812 2.91465 2.96339 2.95027 2.93480 2.10012 2.09329 2.08898 2.09168 2.99048 2.10178 2.94624 2.08845 2.08577 2.09369 2.85822 2.09513 2.10470 2.57137 2.88132 2.08623 2.08353 2.08471 2.92166 2.09841 2.09093 2.07984 2.08869 2.08540 2.08763 2.90987 2.08740 2.09676 2.91326 2.09218 2.09227 2.10991 2.09420 2.09428 2.08120 2.08244 2.10102 2.09692 1.97529 1.84417 1.98634 1.98641 1.82389 1.84515 2.08404 1.84453 1.86386 1.87877 1.72737 1.98156 2.01025 1.93888 1.91905 1.90764 1.93226 1.90674 1.91818 1.90790 1.89089 1.95871 1.96675 1.84029 1.96927 1.85081 1.86658 1.92499 1.89270 1.94661 1.88624 1.89950 1.91285 1.93443 1.90349 1.93431 1.90772 1.91383 1.86871 1.99115 1.91589 1.90960 1.89483 1.89522 1.85189 1.96004 1.94160 1.90835 1.83830 1.90351 1.91051 1.82269 1.95186 1.96594 1.88492 1.95884 1.87898 1.92204 1.94527 1.87825 1.83334 1.93591 1.94980 1.97310 1.91835 1.90654 1.91237 1.90867 1.84005 2.14350 2.03912 2.10049 1.91015 1.94957 1.95113 1.88702 1.87955 1.88399 1.99413 1.89051 1.91045 1.89734 1.90269 1.86431 2.17957 2.03461 2.06899 1.94523 1.94537 1.93659 1.87274 1.89043 1.87028 1.96560 1.92632 1.93744 1.90946 1.86114 1.85983 1.92663 1.93535 1.90592 1.89363 1.93301 1.86863 1.84479 1.97173 1.90190 1.92780 1.91392 1.90261 1.93059 1.94908 1.84993 1.90923 1.91263 1.91144 1.85048 1.94384 1.96192 1.90678 1.90196 1.89760 -2.74325 1.48438 -0.62784 1.05866 -1.07217 3.13054 -0.17755 -2.20507 1.93464 -2.92756 1.24567 -0.87181 3.00769 0.93537 -1.19907 -1.07780 3.10845 1.07582 2.90239 0.80546 -1.22716 0.93879 -1.15814 3.09242 1.00026 3.11560 -1.08662 -3.11421 -0.99887 1.08210 -1.01669 1.09864 -3.10358 -0.58828 1.44572 -2.71847 -2.83356 -0.79956 1.31943 1.36190 -2.88729 -0.76829 0.99835 -1.10268 3.12752 2.90582 0.80480 -1.24819 -1.18112 3.00104 0.94805 -2.83168 -0.71576 1.33332 1.45461 -2.71265 -0.66357 -0.75179 1.36413 -2.86998 3.01147 -1.18258 0.93067 -1.15133 0.93780 3.05106 1.09475 -3.09930 -0.98605 -3.10309 -0.85700 1.17299 1.05623 -2.98086 -0.95087 -1.01692 1.22916 -3.02403 -2.85084 1.28953 -0.72141 -0.74174 -2.88456 1.38769 1.34184 -0.80097 -2.81191 -0.79254 -2.85490 1.32033 -3.03730 1.18352 -0.92443 1.20816 -0.85421 -2.96216 0.85613 -1.27480 2.98285 3.09672 0.96579 -1.05975 -1.15812 2.99414 0.96860 0.25677 -2.89811 2.32309 -0.83179 -1.88397 1.24433 2.97638 0.85899 -1.16764 0.88956 -1.22783 3.02872 -1.17807 2.98772 0.96109 1.24303 -2.94828 -0.86534 -2.91249 -0.82062 1.26232 -0.85310 1.23878 -2.96147 -0.93272 1.20973 -3.06734 1.16579 -2.97495 -0.96883 -3.07382 -0.93138 1.07475 0.40686 2.50342 -1.67043 -1.72104 0.37551 2.48485 2.51781 -1.66883 0.44051 2.21043 0.12936 -1.97081 0.13053 -1.95055 2.23247 -1.93791 2.26420 0.16403 0.22289 -2.91317 2.36902 -0.76703 -1.90535 1.24178 0.03014 -3.11710 -3.09771 0.03824 0.88583 3.02545 -1.19962 -2.26870 -0.12909 1.92903 -1.00438 1.09474 -3.13346 1.10923 -3.07483 -1.01984 3.13542 -1.04864 1.00634 -3.06422 -0.92593 1.17130 1.06991 -3.07499 -0.97776 -0.93502 1.20326 -2.98269 3.04661 0.98451 -1.11950 0.92262 -1.13948 3.03970 -1.12355 3.09753 0.99352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006150 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592977e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 11 23 13 52 22 24 5 6 12 25 9 11 16 7 14 26 8 10 27 15 17 19 10 28 29 30 31 13 32 13 33 34 35 18 36 37 18 20 38 39 40 21 41 42 43 44 45 46 22 47 48 22 49 50 51 53 54 55 56 57 58 1.4715 1.4712 1.4698 1.0 1.4749 1.4611 1.5606 1.5408 1.5524 1.1172 1.5462 1.5501 1.5517 1.5636 1.5466 1.1094 1.5779 1.5582 1.1156 1.5424 1.5682 1.5612 1.553 1.1113 1.1077 1.1055 1.1069 1.5824 1.1122 1.5591 1.1052 1.1037 1.1079 1.5125 1.1087 1.1138 1.3607 1.5247 1.104 1.1026 1.1032 1.546 1.1104 1.1065 1.1006 1.1053 1.1036 1.1047 1.5398 1.1046 1.1096 1.5416 1.1071 1.1072 1.1165 1.1082 1.1082 1.1013 1.102 1.1118 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 17 5 5 5 10 10 28 7 7 7 9 9 30 1 1 1 5 5 13 4 4 4 13 13 33 2 2 2 11 11 12 6 6 6 18 18 36 8 8 18 5 5 5 38 38 39 8 8 8 21 21 41 14 14 15 8 8 8 44 44 45 15 15 15 22 22 47 17 17 17 22 22 49 3 3 3 20 20 21 1 1 1 53 53 54 3 3 3 56 56 57 1 2 3 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 16 16 16 16 16 16 17 17 17 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 52 24 6 12 25 12 25 25 9 11 16 11 16 16 7 14 26 14 26 26 8 10 27 10 27 27 15 17 19 17 19 19 10 28 29 28 29 29 9 30 31 30 31 31 5 13 32 13 32 32 13 33 34 33 34 34 11 12 35 12 35 35 18 36 37 36 37 37 18 20 20 38 39 40 39 40 40 21 41 42 41 42 42 15 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 51 21 51 51 53 54 55 54 55 55 56 57 58 57 58 58 113.1624 105.6702 113.8065 113.8078 104.5081 105.7178 119.4067 105.6863 106.7886 107.6417 98.97 113.5356 115.1763 111.0851 109.9646 109.2987 110.7118 109.2441 109.8964 109.3175 108.3479 112.2208 112.6913 105.441 112.8255 106.0469 106.9502 110.2925 108.443 111.5243 108.0778 108.8374 109.6005 110.8336 109.0584 110.8269 109.3096 109.6527 107.0715 114.088 109.774 109.4095 108.5654 108.5864 106.1054 112.3022 111.257 109.3375 105.3283 109.0564 109.4599 104.4341 111.8342 112.6371 107.9982 112.2352 107.6562 110.1262 111.4538 107.6096 105.042 110.9222 111.7194 113.0481 109.9214 109.2246 109.5722 109.3603 105.4304 122.8134 116.8351 120.3472 109.4426 111.6966 111.7969 108.1151 107.6912 107.9477 114.2589 108.3137 109.4609 108.7126 109.0125 106.8187 124.8757 116.5818 118.5418 111.4528 111.4639 110.96 107.2938 108.3147 107.1613 112.6263 110.3696 111.0075 109.4005 106.6338 106.5595 110.395 110.8885 109.1981 108.4947 110.7486 107.066 105.6985 112.9676 108.9687 110.4587 109.6637 109.0107 110.6165 111.6706 105.9972 109.3889 109.5845 109.5184 106.0276 111.3735 112.4082 109.2507 108.9752 108.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 23 23 23 11 11 11 52 52 52 24 24 24 22 22 22 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 5 5 5 28 28 28 29 29 29 1 1 1 5 5 5 32 32 32 4 4 4 33 33 33 34 34 34 6 6 36 36 37 37 8 8 20 20 8 8 8 18 18 18 8 8 8 41 41 41 42 42 42 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 23 23 23 13 13 13 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 32 53 54 55 11 12 35 20 21 51 56 57 58 9 11 16 9 11 16 9 11 16 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 10 28 29 10 28 29 10 28 29 1 13 32 1 13 32 1 13 32 38 39 40 38 39 40 38 39 40 8 10 27 8 10 27 8 10 27 18 36 37 18 36 37 18 36 37 15 17 19 15 17 19 15 17 19 9 30 31 9 30 31 9 30 31 18 20 18 20 18 20 21 41 42 21 41 42 21 41 42 44 45 46 44 45 46 44 45 46 7 30 31 7 30 31 7 30 31 2 12 35 2 12 35 2 12 35 2 11 35 2 11 35 2 11 35 15 43 15 43 15 43 14 43 14 43 22 47 48 22 47 48 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 20 51 3 20 51 3 20 -157.2879 84.9276 -36.0938 60.6402 -61.4433 179.3527 -10.1217 -126.2891 110.8984 -167.737 71.369 -49.9482 172.2959 53.5585 -68.7315 -61.7711 178.0883 61.6148 166.2756 46.135 -70.3385 53.7704 -66.3702 177.1563 57.3185 178.5098 -62.2515 -178.4183 -57.227 62.0117 -58.2415 62.9498 -177.8115 -33.6726 82.8687 -155.7251 -162.3169 -45.7756 75.6306 78.0646 -165.394 -43.9878 57.2088 -63.1747 179.1979 166.4942 46.1107 -71.5167 -67.6608 171.9556 54.3283 -162.2695 -41.0213 76.3752 83.3233 -155.4285 -38.032 -43.0963 78.152 -164.4515 172.4686 -67.8406 53.2434 -66.0504 53.6405 174.7245 62.6427 -177.6664 -56.5824 -177.7779 -49.0945 67.2219 60.5373 -170.7793 -54.4629 -58.2532 70.4303 -173.2533 -163.3636 73.8559 -41.3642 -42.5262 -165.3067 79.4731 76.8587 -45.9218 -161.1419 -45.4151 -163.5837 75.6419 -174.0281 67.8033 -52.9711 69.2156 -48.953 -169.7274 49.0354 -73.0604 170.8854 177.4038 55.308 -60.7462 -66.3768 171.5274 55.4732 14.714 -166.0366 133.1066 -47.6441 -107.9327 71.3166 170.5205 49.1997 -66.9171 50.954 -70.3667 173.5165 -67.5211 171.1581 55.0413 71.2122 -168.9394 -49.5902 -166.8862 -47.0378 72.3114 -48.883 70.9653 -169.6855 -53.4319 69.3252 -175.7342 66.8021 -170.4407 -55.5001 -176.1051 -53.348 61.5926 23.3527 143.4746 -95.663 -98.5747 21.5471 142.4095 144.3024 -95.5758 25.2867 126.6099 7.3726 -112.9637 7.4383 -111.7991 127.8647 -111.0739 129.6887 9.3525 12.7955 -166.8942 135.77 -43.9198 -109.1277 71.1826 1.7151 -178.6008 -177.5088 2.1754 50.7411 173.3312 -68.748 -129.9899 -7.3998 110.521 -57.5338 62.7398 -179.5176 63.5665 -176.1599 -58.4173 179.6599 -60.0665 57.6761 -175.5517 -53.0401 67.1264 61.3155 -176.1728 -56.0064 -53.5554 68.9562 -170.8773 174.5455 56.3967 -64.161 52.8453 -65.3036 174.1388 -64.3894 177.4617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7417562 0.1041320 0.0969718 -9.93635 -9.92930 -9.92380 -9.90505 -9.89981 -9.89118 -9.88929 -9.88880 -9.88722 -9.88709 -9.88489 -9.88324 -9.88321 -9.88216 -9.88062 -9.87752 -9.87726 -9.87355 -9.86931 -0.95769 -0.93096 -0.91657 -0.78763 -0.76676 -0.72358 -0.71173 -0.68831 -0.68147 -0.65654 -0.64323 -0.63741 -0.61411 -0.60559 -0.59117 -0.58470 -0.56155 -0.54455 -0.53603 -0.50941 -0.49921 -0.49289 -0.47562 -0.45494 -0.45002 -0.44123 -0.43208 -0.42153 -0.41817 -0.41339 -0.40642 -0.40322 -0.39543 -0.39155 -0.38238 -0.38067 -0.37323 -0.37011 -0.35925 -0.35862 -0.35242 -0.34835 -0.34200 -0.33779 -0.33190 -0.33013 -0.32650 -0.32483 -0.31596 -0.30861 -0.30358 -0.29879 -0.29503 -0.28867 -0.28573 -0.27682 -0.27481 -0.26851 -0.26596 -0.25976 -0.24913 -0.24736 -0.23800 -0.22914 -0.21267 -0.19890 -0.19822 -0.18701 -0.00087 0.03427 0.06638 0.07584 0.07732 0.08489 0.08759 0.09028 0.09334 0.10154 0.10582 0.10693 0.11030 0.11516 0.12080 0.12424 0.12853 0.12935 0.13423 0.13564 0.13824 0.14192 0.14465 0.14824 0.15376 0.15529 0.15928 0.16310 0.16733 0.17074 0.17398 0.17717 0.17948 0.18262 0.18601 0.18812 0.19242 0.19527 0.19695 0.20155 0.20642 0.21264 0.21675 0.21998 0.22189 0.22360 0.23127 0.23502 0.23857 0.24217 0.24665 0.24941 0.25368 0.25659 0.26176 0.26418 0.27038 0.27387 0.28233 0.28483 0.28623 0.29165 0.30191 0.31009 0.31759 0.32150 0.32533 0.33221 0.33699 0.34441 0.34525 0.35208 0.35487 0.35562 0.36546 0.37539 0.38361 0.38589 0.39040 0.39748 0.40316 0.41070 0.41610 0.42212 0.42824 0.43667 0.43784 0.44499 0.45000 0.45454 0.45838 0.46121 0.46977 0.47808 0.48889 0.49608 0.50175 0.51084 0.52655 0.53160 0.53496 0.53694 0.54559 0.55226 0.57103 0.57129 0.57845 0.59127 0.59665 0.60678 0.61215 0.62384 0.63416 0.64561 0.65081 0.65767 0.68882 0.70263 0.72286 0.72686 0.74281 0.76025 0.79011 0.79609 0.82136 0.83967 0.85462 0.87345 0.87649 0.87909 0.89015 0.89571 0.89814 0.91932 0.92356 0.93820 0.94618 0.95911 0.98203 0.98419 0.99140 0.99793 1.00974 1.01488 1.02716 1.03022 1.03762 1.04270 1.05656 1.06200 1.06985 1.08175 1.09174 1.09446 1.09977 1.10434 1.11489 1.11995 1.12945 1.13811 1.14088 1.14506 1.16054 1.16935 1.17508 1.19259 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0.00329 -0.16685 -0.18218 0.09086 0.00982 -0.01840 -0.02483 0.11415 0.08591 0.12875 -0.00821 -0.07107 0.37001 0.14544 -0.05724 -0.07120 -0.06389 -0.51166 0.44608 0.48059 0.02871 -0.43013 -0.31855 0.18313 -0.19459 0.18006 0.29291 0.12347 -0.08372 -0.03349 0.02119 0.09232 -0.05891 0.11532 0.00407 -0.23505 0.10491 0.00741 0.45598 -0.00323 -0.59314 -0.04206 -0.07242 0.04992 0.13508 0.06491 0.02040 0.14698 0.02316 0.07945 -0.03702 -0.02427 -0.01946 0.00975 0.00601 0.06162 0.10645 0.01411 -0.00249 0.04456 0.00756 0.15508 -0.00768 0.00847 -0.01118 0.02020 -0.00790 0.01298 -0.00030 -0.00252 -0.00163 0.00029 0.00033 0.00156 -0.00042 -0.00132 -0.00472 -0.00104 0.00501 -0.00033 -0.00015 -0.00058 -0.00105 0.00075 0.00022 0.01001 0.00049 0.00000 -0.00047 0.00001 0.00001 -0.00078 0.00001 0.00000 0.00432 -0.00010 -0.00002 0.00008 0.00006 0.00009 0.00049 -0.00012 -0.00002 -0.00006 0.00004 -0.00005 -0.00046 0.00004 0.00003 -0.00011 -0.00001 0.00000 -0.00509 -0.00008 0.00081 -0.00218 0.00399 -0.00080 0.00183 0.00383 0.00082 -0.00021 0.00212 -0.00556 -0.00710 -0.01144 0.01638 0.00566 0.00083 0.01814 0.00702 -0.00013 -0.00035 -0.00026 0.00243 -0.03273 -0.03277 0.03326 -0.02204 -0.00603 0.03293 -0.03158 0.06161 -0.01534 0.04062 -0.02817 0.04674 -0.02635 -0.03933 -0.01219 -0.00927 0.06815 -0.00117 -0.03168 0.01083 0.01117 0.00676 0.01378 -0.02077 -0.03339 0.01674 0.01905 0.01194 -0.03173 -0.01597 0.00204 0.01546 0.03757 0.00660 0.04034 -0.01316 -0.07156 -0.02270 -0.00840 0.00254 0.00048 0.05665 -0.10283 -0.15991 0.01323 -0.00286 -0.35660 -0.15233 -0.05205 -0.06769 -0.16099 -0.14913 0.00040 -0.17350 -0.94334 0.01669 -0.01176 -0.25880 0.14270 -0.15769 0.30444 0.52520 -0.05192 0.18480 0.35429 0.14772 -0.32672 -0.17250 0.07513 -0.12928 0.19628 -0.03810 -0.36239 0.15362 0.07635 -0.34582 0.30807 -0.20583 0.71603 0.09665 -0.19597 0.35787 0.67773 0.94048 -0.29554 -0.32587 0.09105 0.40715 0.22998 0.56716 -0.20389 -0.14696 -0.30769 -0.10107 0.31305 -0.11934 -0.18920 0.03126 0.08400 -0.29394 0.14563 0.06797 -0.05978 0.13370 -0.17813 0.28693 0.10319 0.11159 -0.09435 0.00437 0.04182 0.05930 0.08182 0.07584 0.09389 -0.09774 -0.26347 0.07132 -0.06674 0.08190 -0.12809 0.09285 -0.20264 0.06868 0.00865 -0.05901 -0.18528 0.10407 -0.00297 -0.07381 -0.01902 -0.11850 0.03429 0.03599 -0.23942 -0.16776 -0.09983 -0.03694 -0.12238 -0.29948 -0.17050 0.02023 -0.04558 0.03493 -0.06061 -0.13364 -0.02691 0.09350 0.02203 0.02147 -0.05702 -0.04782 -0.11275 0.10491 0.01562 -0.01808 0.01657 0.10358 -0.10457 -0.19151 0.21866 -0.21050 0.08722 -0.01151 0.08290 0.08444 -0.17821 0.28737 0.03476 0.01732 0.03526 -1.20170 -0.41032 -0.38909 0.59998 -0.06404 -0.15083 0.55944 0.09948 -0.01524 -0.32538 -0.23323 -0.48301 -0.21453 0.06304 -0.49804 -0.16452 0.03097 0.05987 0.31983 0.76996 -0.44189 -0.29824 0.11029 0.86949 0.64986 -0.47615 0.65108 -0.59463 -0.64421 -0.36612 0.21593 0.01080 0.02384 -0.31539 0.11706 0.08641 -0.11261 0.55446 -0.03093 0.05211 -0.61794 -0.00436 0.68911 0.20992 0.07177 -0.42497 -0.48290 0.14296 -0.24364 -0.47148 0.04488 -0.44607 -0.19100 -0.26787 0.06892 0.05197 0.00326 0.05178 -0.00870 0.00322 -0.02489 0.02540 0.00136 0.11773 -0.00930 -0.01431 0.04802 -0.12318 0.05589 -0.12599 0.00023 0.03673 0.02471 -0.02800 -0.00710 0.01796 0.01212 -0.00153 0.00499 0.00102 -0.00535 0.00018 0.00149 0.00097 0.00411 0.00060 -0.00028 0.02933 0.00203 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 H 1S 2S 26 H 1S 2S 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 0.3732 2.2970 2.3696 3.3212 -149.8191 -150.1075 -143.9496 -4.2745 2.3383 -0.5273 -1.8604 -2.1488 4.0092 -4.2745 2.3383 -0.5273 25.9266 2.7024 -3.2268 28.0366 100.1151 72.7274 -15.4551 -1.6302 3.8506 1.7682 -11681.9709 -1623.5210 -665.1025 -359.5545 209.6578 -184.7543 10.4479 24.2085 30.0084 -2427.7711 -2070.5727 -381.2988 -5.8629 -11.6007 -31.3634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7030786 0.1011433 0.0946989 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= 287 288 290 290 290 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 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= 22578 NPrTT= 112234 LenC2= 19194 LenP2D= 59681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.25D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 290 290 290 290 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.34251253525 -1044.48878831618 -0.146275780924 -1044.83396382937 -0.345175513198 -1044.84073560305 -0.006771773673 -1044.84862154193 -0.007885938881 -1044.84931350796 -0.000691966033 -1044.84937787006 -0.000064362100 -1044.84938600163 -0.000008131568 -1044.84957835826 -0.000192356629 -1044.84958731023 -0.000008951974 -1044.84958697862 0.000000331614 -1044.84958746880 -0.000000490185 -1044.84958747748 -0.000000008676 -1044.84958747863 -0.000000001149 -1044.84958747882 -0.000000000191 -1044.84958747885 -0.000000000033 -1044.84958748 16 1.040433439618e+03 -7.024527326608e+03 2.644074142282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. 1.46841703e-01 9.03691105e-01 9.32268754e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000010683 0.010668268 -0.005658797 -0.023500778 -0.012324120 -0.020248037 0.004369942 -0.010018017 -0.008376736 0.000984621 0.003217241 -0.005587997 -0.002260921 -0.003342651 0.019774815 -0.001051875 -0.002921906 0.007266404 0.001701324 -0.002158779 -0.003674924 -0.004330630 0.000729868 0.008179045 -0.003970020 0.005662952 -0.002100708 0.002547058 0.007510259 -0.001527774 0.011671939 0.001456031 -0.009083403 0.006973722 -0.003966774 0.005706698 0.004921301 -0.008464134 0.009872570 -0.007576601 -0.001741310 -0.002617755 0.009192745 0.004965047 -0.000913689 0.000632715 0.001739602 -0.005059994 -0.001634532 0.006822857 0.000693122 -0.011477541 -0.012815678 0.005173040 0.001177192 0.001830574 -0.004924545 0.000870854 -0.003627600 -0.000772445 0.000017950 0.003078564 0.002164500 0.003170537 -0.000842585 -0.016595810 -0.004092235 0.001449286 -0.009743261 0.004364658 -0.002925866 -0.011133208 -0.000560788 0.002259983 -0.004258656 -0.000873656 -0.000982769 0.005249188 -0.000224106 -0.001250839 -0.003047055 0.000029843 -0.002858924 0.003223847 0.000029169 0.001984310 -0.001161405 -0.001342005 0.000380608 0.004943252 -0.000499713 0.000367934 0.000076219 0.002807965 0.000400093 0.004591202 -0.002035833 0.002116793 -0.001503520 0.000518550 -0.002553643 0.002560270 0.004728021 0.002369587 0.001511010 0.000008253 -0.000669161 0.000559968 -0.002553069 0.000534969 0.001564771 -0.000585275 0.001386211 0.000667211 0.003691485 -0.000531829 -0.002105057 -0.001364976 -0.005518558 -0.003815082 -0.000356187 -0.001566958 0.001393263 0.000142534 -0.000039319 -0.000451283 0.008183987 -0.003652271 0.000034700 0.000224151 0.005472505 -0.002136524 0.003979767 -0.000186341 -0.002840704 -0.001975566 -0.003695651 -0.002784056 -0.002375546 0.001632931 0.001361667 0.003088049 0.005116925 0.003120343 0.000520617 -0.003599161 0.000717721 0.000309255 0.001306005 0.002464324 -0.003825128 -0.000019040 0.003194123 0.000495768 0.002149772 0.003261645 -0.002302829 0.005318847 0.009002562 -0.005885224 -0.004035525 0.002883223 -0.008936656 0.002079281 0.001800916 0.007521669 0.003334880 0.003718472 0.003225530 -0.001545223 0.010995226 0.003501201 0.010512451 0.004397108 0.023500778 0.005396198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.86899670224 -1044.86900729060 -0.000010588362 -1044.86900725367 0.000000036929 -1044.86900735101 -0.000000097336 -1044.86900735589 -0.000000004879 -1044.86900735706 -0.000000001171 -1044.86900735720 -0.000000000137 -1044.86900735724 -0.000000000037 -1044.86900736 8 1.039434360497e+03 -6.965442627837e+03 2.615031423001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778692 -18.751328 -18.737343 -9.948512 -9.945508 -9.940439 -9.940151 -9.929358 -9.910853 -9.905002 -9.895110 -9.894703 -9.894512 -9.893657 -9.891615 -9.889102 -9.888525 -9.887681 -9.885683 -9.885164 -9.885078 -9.883340 -9.878342 -9.869767 -0.948013 -0.919865 -0.902942 -0.784340 -0.764391 -0.722400 -0.708269 -0.685574 -0.678814 -0.654304 -0.642210 -0.634581 -0.612580 -0.605386 -0.595071 -0.587912 -0.561481 -0.542950 -0.532933 -0.505934 -0.499511 -0.492343 -0.476474 -0.448722 -0.446875 -0.440797 -0.429580 -0.422644 -0.418449 -0.411154 -0.404629 -0.397119 -0.393233 -0.388564 -0.384514 -0.376786 -0.375598 -0.366640 -0.362738 -0.355681 -0.352901 -0.347392 -0.340965 -0.336036 -0.329818 -0.328886 -0.325051 -0.324563 -0.317238 -0.307251 -0.303499 -0.298884 -0.297791 -0.289812 -0.288604 -0.278824 -0.273307 -0.271419 -0.267510 -0.260789 -0.258287 -0.250386 -0.241811 -0.234736 -0.219506 -0.200551 -0.198433 -0.190528 -0.006137 0.025296 0.060842 0.072421 0.074132 0.081256 0.084148 0.088365 0.094824 0.095714 0.100966 0.102272 0.107480 0.112217 0.119770 0.123100 0.125188 0.126565 0.131308 0.134970 0.138341 0.138725 0.142003 0.145053 0.146164 0.153183 0.155948 0.160958 0.163937 0.165406 0.167825 0.170296 0.173601 0.179166 0.179699 0.182575 0.184817 0.189318 0.190462 0.197613 0.200602 0.203495 0.206019 0.210347 0.213674 0.217637 0.221258 0.228903 0.234287 0.236468 0.237737 0.240577 0.249369 0.252028 0.256809 0.258265 0.260569 0.270000 0.272271 0.279135 0.285647 0.289243 0.289734 0.301735 0.303803 0.314839 0.321284 0.322363 0.325731 0.329241 0.332518 0.340924 0.346615 0.348426 0.356925 0.361468 0.374828 0.376141 0.380617 0.387479 0.394721 0.402534 0.407398 0.410990 0.420253 0.425427 0.432274 0.435662 0.443860 0.446610 0.451796 0.457457 0.462696 0.467325 0.486239 0.493933 0.501212 0.505803 0.515916 0.517931 0.526011 0.531129 0.542342 0.549261 0.556084 0.566409 0.576508 0.581740 0.587958 0.601470 0.604633 0.610173 0.630300 0.642347 0.645571 0.655548 0.679551 0.697543 0.717061 0.726179 0.736372 0.764008 0.776288 0.794966 0.816884 0.842991 0.850505 0.866486 0.870233 0.879029 0.881023 0.888504 0.896316 0.914149 0.915460 0.926147 0.941323 0.947342 0.959635 0.979275 0.987355 0.990083 1.006694 1.012647 1.016905 1.025831 1.029351 1.040585 1.047419 1.050935 1.059840 1.068398 1.075090 1.082935 1.092520 1.098118 1.107270 1.111066 1.116687 1.128228 1.131594 1.146692 1.150563 1.152226 1.168671 1.178827 1.191883 1.194554 1.201693 1.221360 1.233275 1.246647 1.254665 1.271903 1.279121 1.291512 1.311431 1.326668 1.336738 1.347803 1.382905 1.410099 1.451737 1.472234 1.497641 1.531670 1.553380 1.634517 1.658006 1.747230 1.801959 1.842559 22.408505 22.500408 22.523477 22.533506 22.564884 22.592225 22.606399 22.616611 22.635099 22.646679 22.659315 22.666762 22.680577 22.698883 22.713356 22.720019 22.725533 22.753908 22.762574 22.787520 22.806771 41.534596 41.570944 41.579641 29.117908 29.117902 29.118113 15.957773 15.958300 15.959889 15.960027 15.958750 15.958461 15.957579 15.957957 15.955103 15.956506 15.956811 15.956836 15.956398 15.956366 15.956970 15.956718 15.954918 15.955267 15.955978 15.955656 15.955458 2.412234 2.469126 2.591617 1.316982 1.377812 1.417698 1.388519 1.444494 1.521758 1.462640 1.562050 1.474213 1.508134 1.406114 1.438658 1.619640 1.448379 1.363887 1.491605 1.455124 1.376626 1.373204 1.135400 1.251986 1.330315 1.407798 1.277421 1.087401 1.210462 1.136816 1.178769 1.070761 1.158310 1.103665 1.146842 1.127236 1.225304 1.164548 1.238080 1.063095 1.205968 1.204011 1.286028 1.147891 1.305342 1.176740 1.190300 1.183013 1.302205 1.389816 1.336159 1.376835 1.242451 1.462429 1.302565 1.244506 1.516220 1.634771 1.388778 1.210672 2.062400 1.978906 1.625130 1.527596 2.100047 1.606865 2.211852 1.811318 1.431784 1.812823 1.728089 1.367010 1.251340 1.419022 1.213531 1.112852 1.203580 1.274956 1.187979 1.240531 1.208561 1.184798 1.148323 1.312245 1.187744 1.134812 1.347964 1.181431 1.155688 1.112472 1.223027 1.449955 1.225107 1.353372 1.281141 1.529129 1.161369 1.469912 1.258143 1.205889 1.345557 1.484311 1.379732 1.319960 1.483497 1.325388 1.371116 1.398771 1.404368 1.430802 1.471769 1.411294 1.221823 1.439750 1.413471 1.557822 1.225239 1.303790 1.491462 1.424109 1.543130 1.537301 1.574954 1.613742 1.378167 1.516730 1.525665 1.505333 1.355694 1.609827 1.709054 1.854104 1.851640 1.434895 1.958809 1.846572 1.860325 1.790400 1.950328 1.779514 1.840864 1.586710 1.775483 1.834458 1.980982 2.038949 1.924313 2.012077 1.985602 2.100359 2.147785 2.183947 2.195014 2.345439 2.436981 2.179776 2.032057 2.253450 1.893355 1.999358 2.021360 2.006828 2.307659 1.925429 2.131006 2.012121 2.007771 2.020489 1.926757 2.461711 2.227040 2.421818 1.927869 2.089291 1.902166 1.967438 2.124486 1.913238 2.076999 1.982197 2.176038 2.174513 2.053108 2.332267 2.133538 2.053558 2.228197 2.092667 2.238797 2.155845 2.255391 2.148402 2.554419 2.377073 2.668720 2.846728 2.630696 2.778486 2.823894 2.897959 2.731437 2.941458 2.809601 2.704861 2.780110 3.001390 2.769724 2.971684 2.846898 2.976021 2.862923 2.866157 3.020091 2.842806 2.892055 2.894936 2.850421 2.675857 2.915143 2.738405 2.645385 2.653640 2.819781 2.930519 2.813107 2.862933 2.816896 2.821152 2.756347 2.761993 2.809947 2.708143 2.849277 2.719553 2.787447 2.857482 2.820000 2.671488 2.782316 2.858898 2.749822 2.824060 2.857512 2.835674 2.811455 2.853366 2.892646 2.988256 2.999817 2.955258 3.203201 3.104639 3.214841 3.072788 3.285707 3.387452 3.438310 4.964174 5.107257 5.000540 57.414919 57.408505 57.392617 57.399474 57.410902 57.408175 57.408114 57.408583 57.405406 57.405058 57.401340 57.395575 57.383611 57.391419 57.377545 57.395601 57.395991 57.397340 57.396715 57.393702 57.405488 105.847830 105.843372 105.841656 1.039434360497D+03 PT11620.900S 2018-01-18T13:36:27.000+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 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 H 1S|2S|26 H 1S|2S|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 1.13233 0.85940 0.93938 0.90958 0.98950 1.28648 1.16080 0.17702 0.45255 0.38745 1.13226 0.85954 0.93973 0.90036 1.21904 1.20637 1.04358 0.44671 0.42771 0.25852 1.13234 0.85939 0.94153 0.90863 0.95762 1.29727 1.17751 0.15504 0.44941 0.39200 1.17432 0.81393 0.71480 0.62518 0.87868 0.85681 0.88621 0.05837 0.04430 0.09507 1.17433 0.81384 0.72054 0.52089 0.85261 0.87397 0.86127 -0.07356 -0.03313 -0.14704 1.17428 0.81391 0.71686 0.61076 0.86837 0.86246 0.89899 0.04840 0.04069 0.12300 1.17434 0.81395 0.71610 0.61410 0.86172 0.86241 0.88659 0.01281 0.03665 0.14729 1.17432 0.81371 0.71453 0.62169 0.86960 0.86571 0.85627 -0.01882 -0.06074 -0.11184 1.17427 0.81409 0.71972 0.66427 0.87055 0.89669 0.90191 0.11938 0.16857 0.22075 1.17424 0.81409 0.71706 0.65958 0.87078 0.88732 0.91391 0.11225 0.18813 0.21344 1.17444 0.81386 0.73698 0.62145 0.82715 0.86096 0.86319 0.03257 0.09958 0.21623 1.17426 0.81408 0.72243 0.64827 0.85798 0.89936 0.92183 0.06890 0.17714 0.31174 1.17443 0.81401 0.74111 0.54476 0.84120 0.88358 0.82777 0.11514 0.08668 0.08808 1.17423 0.81411 0.72134 0.67137 0.88566 0.89724 0.90597 0.06695 0.16668 0.20743 1.17438 0.81384 0.74900 0.37760 0.89730 0.91334 0.77718 -0.14135 -0.23908 0.16549 1.17417 0.81418 0.72031 0.73708 0.93644 0.93088 0.86799 0.24980 0.27344 0.15170 1.17427 0.81408 0.71953 0.66326 0.86742 0.89850 0.90117 0.06948 0.19637 0.21171 1.17436 0.81396 0.74119 0.58312 0.90054 0.93355 0.78706 0.16079 0.14822 0.26138 1.17420 0.81416 0.72127 0.73494 0.93080 0.92660 0.87148 0.26015 0.25087 0.15810 1.17422 0.81406 0.72001 0.70570 0.87931 0.90330 0.91021 0.12737 0.22411 0.24438 1.17425 0.81413 0.72160 0.64143 0.87512 0.88305 0.92021 0.12584 0.12776 0.21220 1.17447 0.81401 0.74621 0.53317 0.73786 0.90262 0.90218 -0.02330 0.04036 0.15133 1.17432 0.81425 0.75139 0.66138 0.74097 0.97487 0.93790 0.07812 0.20009 0.19279 1.17432 0.81429 0.75145 0.65271 0.82399 0.92733 0.90490 0.13013 0.16904 0.16869 0.51419 0.27480 0.51716 0.21900 0.51380 0.26748 0.51688 0.28030 0.51505 0.26874 0.51660 0.27322 0.51788 0.26064 0.52084 0.24547 0.51145 0.25254 0.51872 0.25330 0.52111 0.25651 0.51393 0.26838 0.51203 0.27260 0.50859 0.22950 0.51839 0.24926 0.51851 0.26491 0.51526 0.27499 0.51673 0.26420 0.52157 0.25657 0.51737 0.26128 0.51665 0.25106 0.51558 0.25318 0.51258 0.25519 0.50745 0.25722 0.51167 0.26835 0.51666 0.27643 0.51860 0.27661 0.47689 0.16629 0.51978 0.27551 0.51470 0.23814 0.51695 0.25439 0.51619 0.25095 0.51966 0.28083 0.52110 0.27559 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294476 -0.433826 -0.270756 -0.147656 0.436264 -0.157722 -0.125967 0.275570 -0.550196 -0.550806 -0.246405 -0.595994 -0.116759 -0.510976 0.512303 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1S|2S|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 1.13239 0.85935 0.94164 0.92489 1.01103 1.25238 1.14404 0.22197 0.44043 0.37302 1.13235 0.85946 0.94415 0.91541 1.18880 1.12572 1.12433 0.42108 0.36962 0.37473 1.13239 0.85935 0.94405 0.92120 0.95442 1.24940 1.20435 0.18667 0.42774 0.39749 1.17433 0.81392 0.71532 0.62298 0.87326 0.85264 0.88899 0.05422 0.04381 0.07825 1.17435 0.81384 0.71918 0.53355 0.84942 0.87069 0.85924 -0.08098 -0.03689 -0.11250 1.17430 0.81392 0.71689 0.61587 0.86186 0.85917 0.90161 0.05246 0.03963 0.15175 1.17436 0.81396 0.71599 0.63036 0.85486 0.85658 0.89019 0.00345 0.03366 0.11014 1.17437 0.81373 0.71319 0.64487 0.86172 0.85861 0.84847 -0.03403 -0.05278 -0.09512 1.17430 0.81410 0.71940 0.66920 0.86536 0.89289 0.89782 0.11763 0.16549 0.20794 1.17426 0.81411 0.71707 0.67103 0.86378 0.88508 0.91491 0.10714 0.18463 0.21642 1.17449 0.81382 0.73500 0.64295 0.79559 0.83446 0.89993 0.02550 0.07552 0.25491 1.17428 0.81411 0.72195 0.64978 0.84517 0.89348 0.92997 0.06714 0.17088 0.29956 1.17448 0.81402 0.73753 0.56606 0.84118 0.87613 0.80993 0.11983 0.07491 0.06263 1.17425 0.81413 0.72125 0.67754 0.87607 0.89823 0.90416 0.07077 0.16830 0.19310 1.17444 0.81389 0.74820 0.40746 0.88478 0.90156 0.77402 -0.12735 -0.22722 0.16130 1.17420 0.81423 0.71877 0.73808 0.92826 0.93492 0.85876 0.24494 0.27172 0.15377 1.17431 0.81408 0.71990 0.66895 0.85818 0.89493 0.89892 0.07471 0.19728 0.21283 1.17441 0.81399 0.74192 0.59967 0.89408 0.91953 0.78185 0.14855 0.14379 0.26801 1.17424 0.81419 0.72061 0.74502 0.92551 0.91769 0.86429 0.26727 0.24637 0.16066 1.17424 0.81407 0.72046 0.70221 0.87113 0.90598 0.90977 0.12695 0.22011 0.24276 1.17427 0.81414 0.72113 0.64832 0.86716 0.88194 0.92008 0.11347 0.12601 0.20840 1.17450 0.81403 0.74416 0.53550 0.71448 0.89693 0.91599 -0.03080 0.03183 0.16355 1.17437 0.81427 0.74770 0.67734 0.80410 0.95830 0.86661 0.12040 0.19956 0.16186 1.17436 0.81433 0.74739 0.66628 0.85752 0.89777 0.87590 0.15636 0.16595 0.15830 0.51591 0.28965 0.51810 0.22775 0.51459 0.29557 0.51419 0.29857 0.51387 0.26702 0.51792 0.25356 0.51714 0.26932 0.51680 0.26805 0.50927 0.24402 0.51700 0.26286 0.52097 0.28319 0.51331 0.26459 0.51057 0.28020 0.50905 0.24844 0.51468 0.26569 0.51097 0.24116 0.51371 0.28301 0.51631 0.26906 0.51626 0.27215 0.51293 0.26591 0.51374 0.25762 0.51231 0.26036 0.51342 0.25281 0.50943 0.26387 0.51246 0.27064 0.51536 0.27743 0.51565 0.29789 0.47291 0.16564 0.51283 0.27511 0.51299 0.25894 0.51363 0.24725 0.51402 0.25292 0.51238 0.29215 0.51427 0.28168 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301149 -0.455660 -0.277072 -0.117735 0.410093 -0.187450 -0.083546 0.266974 -0.524142 -0.548421 -0.252175 -0.566314 -0.076694 -0.497798 0.488924 -0.837645 -0.514086 -0.485799 -0.835846 -0.687661 -0.474923 0.039838 -0.524505 -0.514167 0.194446 0.254152 0.189839 0.187238 0.219101 0.228520 0.213540 0.215147 0.246710 0.220146 0.195838 0.222094 0.209230 0.242506 0.219629 0.247861 0.203281 0.214635 0.211592 0.221162 0.228638 0.227335 0.233767 0.226696 0.216906 0.207204 0.186459 0.361445 0.212062 0.228069 0.239122 0.233062 0.195472 0.204053 0.00000 -6.80222354e-02 1.10990785e+00 1.33211833e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1729 2.8211 3.3859 4.4105 -149.0444 -150.0675 -144.8302 -3.8982 -4.1017 -1.3115 -1.0637 -2.0868 3.1505 -3.8982 -4.1017 -1.3115 -36.1439 6.4092 9.4778 27.4778 122.5276 114.4190 -6.4872 4.0453 10.4889 7.9223 -11782.7303 -1640.7868 -750.4352 -315.2975 13.9444 -185.3002 -13.7096 -32.6965 9.0247 -2476.4452 -2135.2990 -405.6141 -5.7243 -42.5843 -47.4768 0 -1044.8690074 6.138E-9 1.42E-5 -0.7908124,-1.5514851,2.3422975,-2.8982501,-3.0495136,-0.9750812 C01 [X(C21H34O3)] -0.0680222 1.1099078 1.3321183 @ -0.000000233 -0.000040490 -0.000003240 0.000007897 0.000006070 0.000015716 -0.000043322 -0.000005445 0.000019863 -0.000020280 -0.000010602 0.000022039 0.000033845 0.000003188 -0.000015279 -0.000007773 0.000009933 -0.000007001 -0.000007257 -0.000011301 0.000005854 0.000026451 -0.000025269 0.000001984 0.000002112 -0.000010586 0.000005426 -0.000033777 0.000026194 -0.000004787 0.000003748 0.000065003 0.000031350 0.000001016 0.000035808 -0.000008290 -0.000014188 -0.000052587 -0.000042508 -0.000011536 0.000004079 0.000010659 -0.000013337 0.000013929 0.000004860 -0.000009157 0.000020805 0.000017484 -0.000004050 -0.000008189 -0.000006378 0.000021326 0.000018334 -0.000000398 0.000034261 0.000017409 -0.000015624 -0.000013976 -0.000002972 -0.000015376 0.000010484 -0.000000364 0.000000316 0.000056914 0.000009911 -0.000011078 0.000003147 0.000024240 0.000012706 -0.000009556 -0.000000720 -0.000004291 0.000003223 -0.000000287 -0.000012906 0.000014931 -0.000005252 0.000011059 -0.000001668 0.000004651 -0.000010798 0.000003082 0.000003498 -0.000000322 -0.000001574 0.000010392 0.000000132 -0.000004423 -0.000004657 0.000015697 0.000008117 0.000005382 -0.000000234 -0.000010390 -0.000007054 -0.000011962 -0.000003985 0.000000935 -0.000001737 -0.000003748 -0.000001527 0.000005652 0.000008613 0.000008056 0.000012593 -0.000009586 -0.000004661 -0.000005797 0.000006565 -0.000010958 -0.000005281 0.000004446 -0.000001212 -0.000000981 -0.000005995 -0.000012812 -0.000008297 -0.000004674 -0.000013170 0.000001139 0.000003245 -0.000006961 0.000005738 0.000000034 -0.000007940 0.000005290 -0.000007555 -0.000007218 0.000008208 0.000000486 -0.000009648 0.000001091 -0.000002168 -0.000007958 0.000002210 -0.000007623 -0.000012325 -0.000003473 0.000000109 -0.000006245 0.000002737 -0.000000827 -0.000001897 -0.000000918 0.000000771 0.000001816 0.000000302 0.000004036 0.000000274 -0.000004268 -0.000005895 -0.000003457 0.000001200 -0.000007108 0.000018317 -0.000002515 0.000002696 0.000001302 -0.000006784 -0.000004157 0.000002173 0.000000589 0.000003828 0.000001200 -0.000006038 0.000000897 -0.000006978 -0.000002589 0.000003153 -0.000007595 -0.000000162 0.000000385 -0.000004561 -0.000002578 300.2228999999998 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242129 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12288.inp" -scrdir="/scratch/" chk=000242129-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 000242129 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000370 0.000048 0.049954 0.010769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.657139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.1077994292 308 712 308 92 92 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 C21H34O3 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 0 300.2228999999998 AuxInfo=1/0/N:19,16,24,23,18,14,21,10,17,9,20,12,15,22,6,7,4,13,11,8,5,2,3,1/CRV:5.3,13.3/rA:58OOOCCCCCCCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s2s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s1;s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7030786 0.1011433 0.0946989 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= 22578 NPrTT= 112234 LenC2= 19194 LenP2D= 59681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.25D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 290 290 290 290 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.39065787410 -1044.52577923521 -0.135121361105 -1044.85209199217 -0.326312756969 -1044.85998405664 -0.007892064467 -1044.86791433731 -0.007930280667 -1044.86845785296 -0.000543515648 -1044.86852648032 -0.000068627368 -1044.86853588747 -0.000009407145 -1044.86902253189 -0.000486644422 -1044.86903103692 -0.000008505026 -1044.86903059221 0.000000444710 -1044.86903120005 -0.000000607847 -1044.86903120631 -0.000000006253 -1044.86903120662 -0.000000000314 -1044.86903120672 -0.000000000097 -1044.86903120673 -0.000000000011 -1044.86903121 16 1.039434212126e+03 -6.965442332796e+03 2.615031290033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 939523204 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= 740000000 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= 1.99D-14 1.00D-09 XBig12= 2.35D+02 4.61D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.78D+01 1.67D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.32D-02 2.18D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.54D-05 2.10D-04. 74 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 9.96D-10 1.83D-06. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.05D-13 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 773 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.847 -4.636 211.289 2.090 -3.735 177.433 385.686 -18.509 371.872 6.464 -11.605 336.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11987.400S 2018-01-18T14:26:45.000+01:00 -18.77869 -18.75133 -18.73734 -9.94852 -9.94551 -9.94044 -9.94015 -9.92936 -9.91086 -9.90500 -9.89512 -9.89471 -9.89451 -9.89366 -9.89161 -9.88911 -9.88852 -9.88768 -9.88569 -9.88517 -9.88508 -9.88334 -9.87834 -9.86977 -0.94801 -0.91987 -0.90294 -0.78434 -0.76439 -0.72240 -0.70827 -0.68558 -0.67881 -0.65431 -0.64221 -0.63458 -0.61258 -0.60539 -0.59507 -0.58791 -0.56148 -0.54295 -0.53293 -0.50594 -0.49951 -0.49234 -0.47647 -0.44872 -0.44688 -0.44080 -0.42958 -0.42264 -0.41845 -0.41116 -0.40463 -0.39712 -0.39323 -0.38856 -0.38451 -0.37679 -0.37560 -0.36664 -0.36274 -0.35568 -0.35290 -0.34739 -0.34096 -0.33604 -0.32982 -0.32889 -0.32505 -0.32456 -0.31724 -0.30725 -0.30350 -0.29888 -0.29779 -0.28981 -0.28860 -0.27882 -0.27331 -0.27142 -0.26751 -0.26079 -0.25829 -0.25039 -0.24181 -0.23474 -0.21951 -0.20055 -0.19843 -0.19053 -0.00614 0.02529 0.06084 0.07242 0.07413 0.08125 0.08415 0.08836 0.09482 0.09571 0.10096 0.10226 0.10748 0.11221 0.11977 0.12310 0.12519 0.12656 0.13131 0.13497 0.13834 0.13872 0.14200 0.14505 0.14616 0.15319 0.15594 0.16096 0.16394 0.16541 0.16783 0.17029 0.17360 0.17916 0.17970 0.18257 0.18481 0.18931 0.19046 0.19761 0.20060 0.20350 0.20602 0.21035 0.21367 0.21764 0.22126 0.22890 0.23429 0.23647 0.23773 0.24058 0.24937 0.25203 0.25680 0.25827 0.26057 0.27000 0.27227 0.27914 0.28564 0.28924 0.28973 0.30173 0.30380 0.31484 0.32128 0.32235 0.32573 0.32924 0.33251 0.34092 0.34661 0.34842 0.35693 0.36147 0.37483 0.37614 0.38061 0.38748 0.39472 0.40253 0.40740 0.41099 0.42025 0.42542 0.43227 0.43566 0.44385 0.44661 0.45179 0.45745 0.46270 0.46732 0.48623 0.49394 0.50121 0.50580 0.51591 0.51793 0.52599 0.53113 0.54233 0.54926 0.55607 0.56641 0.57649 0.58173 0.58795 0.60146 0.60463 0.61017 0.63029 0.64235 0.64559 0.65554 0.67955 0.69753 0.71705 0.72618 0.73636 0.76401 0.77629 0.79496 0.81689 0.84299 0.85050 0.86648 0.87024 0.87903 0.88102 0.88850 0.89631 0.91415 0.91546 0.92615 0.94132 0.94734 0.95964 0.97927 0.98735 0.99008 1.00669 1.01265 1.01690 1.02583 1.02935 1.04059 1.04741 1.05094 1.05984 1.06840 1.07509 1.08293 1.09252 1.09812 1.10727 1.11106 1.11668 1.12823 1.13159 1.14669 1.15056 1.15222 1.16867 1.17883 1.19189 1.19455 1.20169 1.22136 1.23327 1.24665 1.25467 1.27190 1.27912 1.29151 1.31143 1.32667 1.33674 1.34780 1.38290 1.41010 1.45173 1.47223 1.49763 1.53167 1.55338 1.63451 1.65800 1.74723 1.80196 1.84256 22.40850 22.50041 22.52348 22.53351 22.56488 22.59222 22.60640 22.61661 22.63510 22.64668 22.65932 22.66676 22.68058 22.69888 22.71335 22.72002 22.72553 22.75391 22.76257 22.78751 22.80677 41.53460 41.57094 41.57964 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301131 -0.455661 -0.277075 -0.117582 0.410065 -0.187396 -0.083691 0.266724 -0.524099 -0.548444 -0.252280 -0.566365 -0.076708 -0.497783 0.488904 -0.837643 -0.513969 -0.485708 -0.835817 -0.687570 -0.474901 0.039797 -0.524522 -0.514161 0.194428 0.254123 0.189909 0.187254 0.219096 0.228558 0.213563 0.215191 0.246707 0.220149 0.195840 0.222097 0.209232 0.242502 0.219639 0.247858 0.203257 0.214642 0.211582 0.221165 0.228626 0.227332 0.233748 0.226675 0.216884 0.207191 0.186463 0.361451 0.212068 0.228075 0.239129 0.233059 0.195472 0.204051 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.301131 -0.094210 -0.277075 0.076847 0.410065 0.066728 0.106217 0.266724 -0.117749 -0.106322 -0.037088 -0.099508 0.119131 -0.066454 0.488904 -0.127643 -0.096070 -0.274126 -0.158695 -0.227147 -0.050827 0.226260 0.154751 0.118420 0.00000 -3.49509379e-02 -1.10876298e+00 -1.33433349e+00 2.94846642e+02 -4.63621327e+00 2.11288834e+02 2.09041370e+00 -3.73458893e+00 1.77433059e+02 -17.1324 -3.6564 -0.0010 -0.0005 0.0006 6.1754 29.0285 42.3860 52.2014 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 27.9931 42.1061 52.1666 63.1459 75.6542 93.8847 106.0604 120.7383 159.9057 166.2308 179.5148 183.1540 198.6297 208.8606 212.2040 226.5086 240.0763 259.8831 266.2845 283.5666 288.3074 290.3330 304.4429 310.1557 332.4933 350.6044 368.8712 397.1019 398.4609 400.1858 427.9187 448.7955 460.7514 477.5858 492.9849 507.3370 519.1505 540.8061 569.0097 588.7315 608.8959 615.9752 664.0107 696.7279 723.9030 783.9037 793.8197 801.1279 819.0202 827.0863 834.5625 844.2193 877.3784 892.4089 907.9453 917.6457 927.7525 937.3592 953.4469 959.6110 978.9692 989.5886 997.2112 1012.4838 1018.2793 1023.6156 1025.9249 1030.0194 1043.0544 1049.9993 1058.9711 1074.7894 1078.3724 1101.6607 1113.2635 1115.8690 1116.4702 1121.9053 1126.8951 1132.9532 1138.9051 1144.2408 1154.4441 1154.5406 1160.8651 1172.1472 1182.0617 1195.1333 1205.5056 1215.3974 1229.5977 1236.5387 1248.0674 1256.0791 1266.5436 1276.3523 1280.4927 1283.1843 1293.6186 1299.5221 1311.6995 1316.8550 1320.7290 1326.3908 1329.9874 1333.4984 1338.0090 1342.6265 1344.6953 1347.2356 1352.7762 1363.5607 1366.6497 1376.4325 1388.1237 1395.4082 1434.4289 1434.4639 1455.9078 1458.0136 1459.4497 1460.3553 1460.5167 1462.1268 1468.3834 1469.5451 1472.5258 1475.0949 1477.5434 1480.9746 1487.6651 1494.9886 1502.8535 1684.2369 2891.1477 2905.8100 2917.5786 2923.4162 2927.2281 2945.9486 2949.5596 2952.7736 2960.9059 2971.5440 2974.9446 2982.7823 2983.6981 2986.6587 2991.1023 2996.1619 2999.4958 3004.5408 3012.2464 3021.5549 3032.0479 3036.0282 3044.5872 3046.4808 3050.9363 3073.3723 3074.6220 3080.8861 3083.3362 3089.1097 3093.1940 3094.8936 3107.2000 3405.6383 4.1562 3.3810 2.8282 3.1763 4.0561 3.0786 3.3064 2.7446 1.7361 1.8629 2.2639 2.1732 2.4283 1.3661 1.2601 2.2779 2.0956 2.4012 2.3959 3.1919 2.1543 2.4829 3.1649 2.6869 2.9311 2.3848 2.7707 3.2370 2.8876 3.0605 3.2856 3.0937 2.6820 3.0686 2.9153 3.4753 2.1840 1.3339 3.7027 2.8279 2.9561 3.0441 2.5890 3.3434 3.0477 3.3840 1.9810 2.0753 2.2872 1.9140 2.2836 2.2390 1.7995 1.8939 2.6187 2.1329 3.2133 1.7128 2.2164 1.9895 2.0634 2.1905 2.2351 2.5000 2.1032 2.2508 2.6865 1.8240 3.9253 5.0202 2.2947 2.4724 2.5776 1.6815 1.3494 1.6082 1.3502 1.9015 1.6339 2.1221 2.1029 1.3683 1.5768 1.6900 1.7184 1.8063 1.5477 2.4416 1.5910 1.5241 1.8455 1.4791 1.4485 1.3392 1.4646 1.3447 1.4730 1.4069 1.3559 1.4984 1.3390 1.2848 1.3533 1.3788 1.5566 1.3190 1.4369 1.4712 1.5536 1.4023 1.4185 1.4921 1.4643 1.4156 1.2257 1.2148 1.1353 1.1434 1.0811 1.0766 1.0886 1.0549 1.0628 1.0814 1.0847 1.0805 1.0739 1.0553 1.0549 1.0670 1.0660 1.0554 1.0572 7.8322 1.0808 1.0827 1.0807 1.0672 1.0354 1.0732 1.0386 1.0669 1.0630 1.0637 1.0820 1.0400 1.0860 1.0592 1.0562 1.0459 1.0857 1.0998 1.0619 1.0957 1.0959 1.1039 1.1013 1.1005 1.0973 1.1034 1.0985 1.0977 1.0903 1.0989 1.0989 1.0974 1.0999 1.0647 0.0019 0.0035 0.0045 0.0075 0.0137 0.0160 0.0219 0.0236 0.0262 0.0303 0.0430 0.0430 0.0564 0.0351 0.0334 0.0689 0.0712 0.0955 0.1001 0.1512 0.1055 0.1233 0.1728 0.1523 0.1909 0.1727 0.2221 0.3007 0.2701 0.2888 0.3545 0.3671 0.3355 0.4124 0.4174 0.5270 0.3468 0.2299 0.7063 0.5775 0.6457 0.6805 0.6726 0.9562 0.9410 1.2252 0.7355 0.7848 0.9040 0.7714 0.9371 0.9402 0.8162 0.8886 1.2719 1.0582 1.6295 0.8867 1.1871 1.0794 1.1651 1.2639 1.3096 1.5100 1.2849 1.3895 1.6660 1.1402 2.5162 3.2610 1.5161 1.6827 1.7660 1.2024 0.9854 1.1798 0.9916 1.4101 1.2225 1.6049 1.6071 1.0555 1.2381 1.3273 1.3644 1.4622 1.2742 2.0547 1.3623 1.3265 1.6440 1.3325 1.3294 1.2449 1.3843 1.2906 1.4230 1.3648 1.3369 1.4909 1.3574 1.3127 1.3908 1.4292 1.6222 1.3819 1.5157 1.5625 1.6552 1.4996 1.5295 1.6345 1.6113 1.5802 1.3915 1.3937 1.3763 1.3863 1.3501 1.3484 1.3661 1.3255 1.3357 1.3621 1.3780 1.3748 1.3719 1.3529 1.3569 1.3788 1.3901 1.3898 1.4068 13.0901 5.3226 5.3865 5.4202 5.3736 5.2275 5.4874 5.3238 5.4807 5.4907 5.5339 5.6421 5.4517 5.6963 5.5668 5.5675 5.5316 5.7550 5.8497 5.6767 5.8940 5.9362 5.9950 6.0148 6.0180 6.0179 6.1409 6.1186 6.1391 6.1069 6.1785 6.1949 6.1929 6.2569 7.2754 0.0204 0.2155 2.9290 2.8542 4.8607 3.1765 4.5579 1.0195 1.5394 0.9251 0.5195 4.3375 0.1486 0.8733 0.5208 1.3718 0.1290 1.6251 4.8685 3.0130 0.9880 3.4872 7.8073 1.2157 1.9207 2.2441 1.3885 2.9358 0.4996 12.4854 6.1659 10.3061 1.0128 4.1153 3.0969 5.5569 8.9867 55.9593 4.8532 4.0357 4.2724 12.6799 1.4222 0.8866 8.1618 1.4519 1.5217 3.0598 32.4238 8.3768 2.2817 6.8954 3.8328 3.2166 6.1654 7.0724 7.7882 4.9234 2.1314 2.6123 12.3321 2.4168 5.8270 31.0161 15.2186 20.8597 27.1410 6.4952 207.3114 86.1158 7.6008 4.3911 13.5923 0.3094 0.3126 1.7227 3.0465 6.9555 2.2206 3.7453 6.9258 3.8684 18.5492 19.2800 0.4348 6.4888 8.7216 3.9386 13.2606 7.7284 0.4923 1.2372 3.2480 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