Gaussian 09 GINC-KIMIK2074 CBGUSER 000250792 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 312.2335999999998 0 1 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1857.inp" -scrdir="/scratch/" chk=000250792.chk nprocshared=4 mem=3GB #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 000250792 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 25 24 25 5 8 10 17 6 12 26 7 15 27 9 11 28 14 18 13 19 20 11 29 30 31 32 14 33 34 16 21 35 36 37 16 38 39 40 41 42 43 44 23 45 46 22 47 48 49 50 51 24 52 53 24 54 55 25 56 57 1.47 1.3851 1.2111 1.2011 1.5622 1.5676 1.5371 1.5348 1.5353 1.5402 1.1206 1.5578 1.539 1.1163 1.565 1.5443 1.1183 1.5475 1.5476 1.5624 1.5535 1.5355 1.5385 1.108 1.1064 1.1094 1.1067 1.5446 1.1008 1.1033 1.538 1.5365 1.1207 1.1074 1.1004 1.5322 1.1064 1.1066 1.1066 1.1065 1.0954 1.0998 1.0945 1.5289 1.1076 1.1046 1.5293 1.1078 1.1075 1.0967 1.0956 1.0944 1.512 1.1091 1.1097 1.5135 1.1103 1.1101 1.5118 1.1069 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 12 5 5 5 7 7 15 6 6 6 9 9 11 1 1 1 4 4 14 7 7 7 13 13 19 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 14 14 33 9 9 9 16 16 21 8 8 8 12 12 36 6 6 6 16 16 38 13 13 13 15 15 40 4 4 4 42 42 43 8 8 8 23 23 45 9 9 9 22 22 47 9 9 9 49 49 50 13 13 13 24 24 52 19 19 19 24 24 54 18 18 18 25 25 56 2 2 21 1 1 3 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 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 23 23 23 24 24 24 25 25 25 25 8 10 17 10 17 17 6 12 26 12 26 26 7 15 27 15 27 27 9 11 28 11 28 28 4 14 18 14 18 18 13 19 20 19 20 20 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 16 21 35 21 35 35 12 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 24 54 55 54 55 55 25 56 57 56 57 57 21 22 22 3 23 23 112.0576 99.9415 107.9487 113.8087 117.1264 108.1244 109.7558 110.9688 104.1063 108.0838 118.8148 107.3247 107.0926 107.71 111.1107 109.6842 110.8118 109.0178 108.4817 110.7807 111.4173 107.4781 112.0583 107.3985 107.4576 108.5718 106.4957 105.739 104.9019 116.426 114.2393 107.5053 109.1516 110.9712 107.2527 111.9373 109.8998 110.2339 110.5538 110.2461 110.1052 109.6911 105.9254 113.6875 109.5716 109.5961 108.9644 108.9032 105.8158 104.7378 111.7326 111.3909 111.6531 111.009 106.4252 111.7131 111.8406 107.3788 110.5427 107.73 107.4 106.8523 109.1759 112.0657 111.2405 111.6992 105.8492 111.2594 109.7537 110.3089 109.6797 109.9539 105.7368 110.5866 109.9974 110.4257 109.78 110.2008 105.7411 112.0411 110.5259 111.9979 106.3177 107.7686 107.9298 106.3366 111.1831 111.0915 111.5082 111.3353 105.4835 113.2815 109.5847 109.8422 109.2709 108.9347 105.6406 111.3726 111.4604 111.8465 107.275 107.3192 107.318 111.8936 110.7815 110.2674 108.9019 109.5491 105.2228 112.8142 110.1062 110.4777 109.4984 108.4568 105.1941 105.451 112.5959 112.6096 110.2719 110.3536 105.6356 121.6889 121.5682 116.7092 119.1602 110.3035 130.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D218 D219 D220 D221 25 25 25 8 8 8 8 8 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 9 9 9 28 28 28 1 1 1 4 4 4 18 18 18 1 1 1 4 4 4 14 14 14 7 7 7 19 19 19 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 13 13 13 19 19 19 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 9 9 9 21 21 21 35 35 35 9 9 9 16 16 16 35 35 35 6 6 6 38 38 38 39 39 39 8 8 8 45 45 45 46 46 46 9 9 9 47 47 47 48 48 48 13 13 52 52 53 53 19 19 54 54 55 55 18 18 56 56 57 57 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 4 14 18 3 23 6 12 26 6 12 26 6 12 26 1 14 18 1 14 18 1 14 18 11 29 30 11 29 30 11 29 30 42 43 44 42 43 44 42 43 44 7 15 27 7 15 27 7 15 27 14 33 34 14 33 34 14 33 34 9 11 28 9 11 28 9 11 28 16 38 39 16 38 39 16 38 39 13 19 20 13 19 20 13 19 20 10 31 32 10 31 32 10 31 32 12 36 37 12 36 37 12 36 37 23 45 46 23 45 46 23 45 46 16 21 35 16 21 35 16 21 35 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 7 31 32 7 31 32 7 31 32 8 36 37 8 36 37 8 36 37 15 40 41 15 40 41 15 40 41 24 52 53 24 52 53 24 52 53 13 40 41 13 40 41 13 40 41 25 56 57 25 56 57 25 56 57 24 54 55 24 54 55 24 54 55 2 22 2 22 2 22 2 21 2 21 2 21 1 3 1 3 1 3 -123.0003 124.5151 2.6239 179.1943 -0.7729 172.8218 43.8809 -69.7512 -64.2652 166.7938 53.1618 57.8269 -71.114 175.2539 -151.4335 -37.8941 89.4542 92.3781 -154.0826 -26.7342 -32.1845 81.3549 -151.2968 57.5875 -64.382 178.8335 169.2942 47.3248 -69.4597 -66.9686 171.0619 54.2774 52.9162 171.2914 -68.3252 -57.1423 61.233 -178.3837 174.0049 -67.6198 52.7635 62.1706 -176.2892 -56.3544 -177.2517 -55.7114 64.2234 -55.7188 65.8214 -174.2438 -33.3459 -154.3826 86.732 -157.3579 81.6054 -37.28 80.9923 -40.0443 -158.9297 179.4795 -55.047 62.4279 57.7533 -176.7732 -59.2982 -61.5688 63.9047 -178.6203 -175.5634 62.8583 -53.2571 -55.8544 -177.4326 66.4519 63.7896 -57.7887 -173.9041 -58.0659 -174.0898 64.6457 176.8216 60.7978 -60.4667 59.0345 -56.9893 -178.2539 52.439 -69.7431 174.5599 177.1998 55.0177 -60.6793 -65.0483 172.7696 57.0726 133.5028 13.097 -103.8376 18.5084 -101.8974 141.168 -110.1645 129.4297 12.4951 -3.3719 -124.9284 117.9207 117.263 -4.2935 -121.4444 -120.1422 118.3013 1.1504 58.9072 -176.5854 -59.0038 176.1755 -59.3171 58.2645 -63.2064 61.301 178.8826 173.5614 51.2554 -64.3776 57.3763 -64.9298 179.4373 -64.5248 173.1691 57.5362 -55.6828 64.0849 -175.7693 64.4263 -175.806 -55.6602 -176.5065 -56.7388 63.407 -53.7099 68.8072 -176.2135 68.5244 -168.9584 -53.9791 -175.2863 -52.7691 62.2102 9.0182 128.0936 -113.8701 130.1073 -110.8172 7.2191 -111.3142 7.7612 125.7975 -58.5425 -179.9672 63.6994 176.2279 54.8032 -61.5302 59.1578 -62.2669 -178.6003 53.9714 -67.7595 176.1676 179.1288 57.3979 -58.6751 -63.5975 174.6716 58.5986 55.9753 177.5284 -66.3983 177.5967 -60.8502 55.2231 -66.536 55.0171 171.0904 2.9292 -117.3615 123.3274 124.2779 3.9872 -115.3238 -118.2073 121.5019 2.1909 -49.8506 -172.5069 71.7313 72.6299 -50.0264 -165.7882 -172.4165 64.9272 -50.8347 136.4529 -45.627 -100.7419 77.1782 13.8468 -168.2331 -138.6367 43.4405 -15.6412 166.4361 98.6448 -79.278 -1.4395 178.5982 120.3668 -59.5955 -123.3077 56.73 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20055 LenP2D= 62954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.13D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00264 0.00299 0.00342 0.00466 0.00506 0.00516 0.00553 0.00584 0.00653 0.00873 0.00923 0.01216 0.01381 0.01468 0.01807 0.01960 0.02320 0.02419 0.02567 0.02939 0.03364 0.03447 0.03532 0.03580 0.03782 0.03829 0.03930 0.03992 0.04204 0.04227 0.04425 0.04465 0.04670 0.04674 0.04739 0.04814 0.04817 0.04851 0.04855 0.04935 0.05058 0.05172 0.05195 0.05270 0.05299 0.05312 0.05345 0.05446 0.05492 0.05535 0.05585 0.05618 0.05656 0.05761 0.05789 0.05797 0.05873 0.06750 0.06928 0.07038 0.07074 0.07306 0.07576 0.07607 0.08026 0.08033 0.08165 0.08245 0.08426 0.08479 0.08507 0.08520 0.08620 0.09269 0.09378 0.09722 0.09842 0.10337 0.10750 0.10910 0.11191 0.11757 0.11811 0.12554 0.13251 0.14104 0.14469 0.14910 0.15937 0.15996 0.16004 0.16027 0.16060 0.16210 0.16486 0.17042 0.18181 0.18472 0.19563 0.20561 0.20939 0.21561 0.21825 0.22810 0.24709 0.24992 0.25171 0.26252 0.26428 0.26536 0.26590 0.27076 0.27482 0.27668 0.27831 0.27974 0.28129 0.28321 0.28670 0.28710 0.28811 0.28853 0.29050 0.29262 0.29739 0.30133 0.30511 0.31064 0.31494 0.31613 0.31747 0.32200 0.32564 0.32594 0.32631 0.32697 0.32796 0.32815 0.32838 0.32868 0.32904 0.32934 0.32944 0.32964 0.32966 0.32972 0.32981 0.32989 0.33054 0.33065 0.33173 0.33426 0.33605 0.33665 0.33704 0.33956 0.34133 0.34282 0.34336 0.34495 0.34574 0.45984 0.87170 1.02724 RFO step: Lambda=-3.51683301D-08. 1 2 3 0.00108641 0.00000154 0.00000000 0.00000202 0.00000141 0.00000141 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 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 D218 D219 D220 D221 2.85276 2.66462 2.38248 2.34697 2.95057 2.97826 2.92656 2.93927 2.91426 2.93402 2.10776 2.96093 2.92528 2.09774 2.98373 2.94100 2.11145 2.94754 2.94886 2.97120 2.95015 2.93662 2.93638 2.09635 2.09463 2.09018 2.09005 2.95790 2.08564 2.09039 2.91960 2.93635 2.10574 2.08552 2.08617 2.91600 2.09209 2.10044 2.09410 2.09572 2.08445 2.08449 2.08357 2.91389 2.08250 2.08734 2.93681 2.09710 2.08995 2.08540 2.08813 2.08693 2.88345 2.09775 2.08790 2.88474 2.08637 2.09694 2.89656 2.08866 2.08155 1.93901 1.73805 1.89381 1.96857 2.05718 1.89015 1.91241 1.98268 1.81621 1.86205 2.07288 1.84952 1.86866 1.90384 1.94144 1.89144 1.93922 1.90380 1.88310 1.96184 1.94879 1.84694 1.98666 1.84709 1.86068 1.93662 1.89565 1.79786 1.80895 2.02838 1.99640 1.87145 1.91260 1.93986 1.87102 1.95573 1.91139 1.93888 1.92104 1.93476 1.88929 1.90520 1.87291 1.97840 1.91981 1.91412 1.90709 1.88489 1.85518 1.82018 1.95568 1.92951 1.95473 1.93691 1.86821 1.96443 1.97166 1.84615 1.94718 1.86226 1.86262 1.85933 1.89757 1.93651 1.94868 1.95560 1.86638 1.96018 1.91624 1.89977 1.92065 1.90269 1.86149 1.93497 1.90988 1.91897 1.91863 1.92286 1.85694 1.96002 1.91662 1.94902 1.86636 1.87957 1.88897 1.82980 1.96322 1.90183 1.97778 1.91332 1.87687 1.98953 1.89617 1.92550 1.89822 1.88569 1.86456 1.95988 1.93214 1.95528 1.87704 1.86819 1.86662 1.95154 1.91324 1.93272 1.89639 1.89704 1.87078 1.96459 1.93983 1.90642 1.89805 1.88099 1.87072 1.81653 1.96613 1.99683 1.88918 1.91519 1.87701 2.13548 2.13434 2.01329 2.12992 1.90554 2.24772 -1.84490 2.46079 0.33734 3.08393 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0.00101 0.00118 0.00114 0.00111 0.00128 0.00124 0.00117 0.00134 0.00130 0.00036 0.00031 0.00039 0.00049 0.00044 0.00052 0.00040 0.00035 0.00043 -0.00006 0.00003 0.00012 -0.00009 0.00000 0.00009 -0.00003 0.00006 0.00015 -0.00012 -0.00010 -0.00016 -0.00013 -0.00011 -0.00017 -0.00012 -0.00010 -0.00016 0.00028 0.00019 0.00018 0.00031 0.00022 0.00021 0.00037 0.00028 0.00027 0.00110 0.00087 0.00110 0.00106 0.00083 0.00106 0.00105 0.00082 0.00104 0.00189 0.00131 0.00191 0.00132 0.00160 0.00102 -0.00240 -0.00181 -0.00210 -0.00152 -0.00262 -0.00203 0.00013 0.00004 0.00021 0.00011 0.00023 0.00014 2.85292 2.66465 2.38248 2.34697 2.95063 2.97813 2.92649 2.93934 2.91420 2.93398 2.10777 2.96089 2.92532 2.09772 2.98379 2.94100 2.11145 2.94761 2.94868 2.97118 2.95012 2.93659 2.93635 2.09639 2.09461 2.09018 2.09004 2.95789 2.08563 2.09039 2.91961 2.93621 2.10574 2.08551 2.08618 2.91598 2.09209 2.10043 2.09410 2.09571 2.08440 2.08451 2.08359 2.91392 2.08252 2.08734 2.93668 2.09711 2.08996 2.08540 2.08811 2.08693 2.88345 2.09779 2.08791 2.88478 2.08638 2.09698 2.89652 2.08863 2.08158 1.93888 1.73808 1.89370 1.96866 2.05712 1.89010 1.91251 1.98281 1.81611 1.86199 2.07283 1.84956 1.86869 1.90396 1.94140 1.89147 1.93911 1.90382 1.88308 1.96184 1.94891 1.84688 1.98678 1.84704 1.86052 1.93651 1.89569 1.79778 1.80910 2.02834 1.99642 1.87148 1.91255 1.94003 1.87095 1.95569 1.91134 1.93877 1.92099 1.93482 1.88937 1.90521 1.87292 1.97831 1.91995 1.91406 1.90696 1.88497 1.85525 1.82012 1.95582 1.92939 1.95468 1.93694 1.86827 1.96451 1.97156 1.84613 1.94711 1.86230 1.86271 1.85934 1.89769 1.93645 1.94873 1.95551 1.86637 1.96018 1.91626 1.89975 1.92061 1.90273 1.86150 1.93510 1.90983 1.91895 1.91863 1.92283 1.85691 1.95995 1.91668 1.94918 1.86618 1.87964 1.88892 1.82978 1.96324 1.90178 1.97782 1.91327 1.87693 1.98965 1.89606 1.92549 1.89826 1.88568 1.86454 1.95998 1.93213 1.95519 1.87705 1.86817 1.86664 1.95185 1.91321 1.93283 1.89617 1.89695 1.87066 1.96511 1.93985 1.90651 1.89792 1.88068 1.87048 1.81646 1.96619 1.99679 1.88926 1.91516 1.87700 2.13539 2.13422 2.01351 2.12990 1.90558 2.24771 -1.84412 2.46142 0.33797 3.08354 -0.05822 3.08138 0.80199 -1.17042 -1.04103 2.96275 0.99035 1.08123 -1.19817 3.11261 -2.76547 -0.73375 1.47212 1.47646 -2.77501 -0.56914 -0.70575 1.32597 -2.75135 0.97111 -1.12119 3.09265 2.92685 0.83455 -1.23480 -1.18522 3.00566 0.93631 1.02005 3.09403 -1.09356 -0.88617 1.18781 -2.99978 3.13164 -1.07757 1.01803 1.00831 -3.12983 -1.06251 -3.13097 -0.98592 1.08140 -1.03034 1.11470 -3.10117 -0.56086 -2.67872 1.52200 -2.78563 1.37968 -0.70278 1.40673 -0.71114 -2.79360 3.10987 -0.91571 1.10184 0.96346 -3.06212 -1.04457 -1.11022 1.14739 -3.11825 -3.05206 1.08823 -0.94344 -0.92734 -3.07023 1.18128 1.15876 -0.98413 -3.01580 -0.98206 -3.00718 1.16097 3.06328 1.03816 -1.07688 1.02588 -0.99924 -3.11429 0.91482 -1.22584 3.02283 -3.12391 1.01861 -1.01591 -1.09436 3.04816 1.01364 2.46641 0.36383 -1.68402 0.40615 -1.69644 2.53890 -1.81977 2.36082 0.31298 -0.47748 -2.63411 1.56948 1.64349 -0.51314 -2.59273 -2.53124 1.59532 -0.48427 1.00932 -3.04929 -1.01789 3.06181 -0.99681 1.03459 -1.12397 1.10061 3.13200 2.99232 0.87268 -1.16571 0.96686 -1.15277 3.09202 -1.15860 3.00495 0.96656 -0.93969 1.15857 -3.04279 1.15402 -3.03091 -0.94908 -3.05544 -0.95718 1.12464 -0.94795 1.19988 -3.07231 1.16307 -2.97228 -0.96129 -3.08671 -0.93887 1.07212 0.09030 2.15973 -2.03036 2.20893 -2.00483 0.08826 -1.98743 0.08200 2.17509 -1.01068 -3.12985 1.11986 3.03504 0.91588 -1.11761 1.00682 -1.11234 3.13737 0.94691 -1.15721 3.06551 -3.10259 1.07649 -0.98398 -1.07463 3.10444 1.04398 0.94945 3.06342 -1.17883 3.08988 -1.07933 0.96160 -1.15746 0.95652 2.99745 0.44806 -1.59447 2.53783 2.59531 0.55278 -1.59811 -1.59103 2.64962 0.49873 -0.88719 -3.02143 1.20145 1.23123 -0.90301 -2.96332 -3.03418 1.11477 -0.94554 2.29522 -0.83423 -1.87395 1.27979 0.15602 -2.97343 -2.32688 0.80258 -0.16917 2.96029 1.85276 -1.30097 -0.25149 2.88992 1.84380 -1.29798 -2.39572 0.74569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007371 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850765e-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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 25 24 25 5 8 10 17 6 12 26 7 15 27 9 11 28 14 18 13 19 20 11 29 30 31 32 14 33 34 16 21 35 36 37 16 38 39 40 41 42 43 44 23 45 46 22 47 48 49 50 51 24 52 53 24 54 55 25 56 57 1.5096 1.4101 1.2608 1.242 1.5614 1.576 1.5487 1.5554 1.5422 1.5526 1.1154 1.5669 1.548 1.1101 1.5789 1.5563 1.1173 1.5598 1.5605 1.5723 1.5612 1.554 1.5539 1.1093 1.1084 1.1061 1.106 1.5653 1.1037 1.1062 1.545 1.5538 1.1143 1.1036 1.104 1.5431 1.1071 1.1115 1.1082 1.109 1.103 1.1031 1.1026 1.542 1.102 1.1046 1.5541 1.1097 1.106 1.1035 1.105 1.1044 1.5259 1.1101 1.1049 1.5265 1.1041 1.1097 1.5328 1.1053 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A124 A125 A126 A127 8 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 15 6 6 6 9 9 11 1 1 1 4 4 14 7 7 7 13 13 19 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 14 14 33 9 9 9 16 16 21 8 8 8 12 12 36 6 6 6 16 16 38 13 13 13 15 15 40 4 4 4 42 42 43 8 8 8 23 23 45 9 9 9 22 22 47 9 9 9 49 49 50 13 13 13 24 24 52 19 19 19 24 24 54 18 18 18 25 25 56 2 2 21 1 1 3 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 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 23 23 23 24 24 24 25 25 25 25 8 10 17 10 17 17 6 12 26 12 26 26 7 15 27 15 27 27 9 11 28 11 28 28 4 14 18 14 18 18 13 19 20 19 20 20 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 16 21 35 21 35 35 12 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 24 54 55 54 55 55 25 56 57 56 57 57 21 22 22 3 23 23 111.0973 99.5827 108.5076 112.7909 117.8677 108.2978 109.5731 113.599 104.0609 106.6875 118.7672 105.9696 107.0665 109.0817 111.2361 108.3715 111.1091 109.0798 107.8939 112.4053 111.6575 105.8219 113.827 105.8307 106.6093 110.96 108.6126 103.0097 103.6452 116.2176 114.3855 107.2261 109.5838 111.1455 107.2017 112.0552 109.5148 111.0898 110.0673 110.8537 108.2482 109.1597 107.3098 113.3541 109.9967 109.6712 109.2683 107.9961 106.2943 104.2888 112.0525 110.5529 111.9978 110.9768 107.0406 112.5535 112.9679 105.7769 111.5651 106.6997 106.7205 106.532 108.7227 110.954 111.6514 112.0478 106.9357 112.3099 109.7927 108.8491 110.0452 109.0163 106.6555 110.8656 109.4278 109.9489 109.9296 110.1717 106.395 112.3011 109.8145 111.6705 106.9347 107.6912 108.2299 104.8399 112.4842 108.967 113.3183 109.6254 107.537 113.9918 108.6427 110.3233 108.7602 108.042 106.8317 112.2928 110.7037 112.0292 107.5467 107.0395 106.9497 111.8149 109.6203 110.7367 108.655 108.6925 107.1877 112.5626 111.144 109.2299 108.75 107.773 107.1841 104.0793 112.6507 114.4101 108.2421 109.7322 107.5446 122.3537 122.2889 115.3532 122.0354 109.1796 128.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 25 25 25 8 8 8 8 8 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 9 9 9 28 28 28 1 1 1 4 4 4 18 18 18 1 1 1 4 4 4 14 14 14 7 7 7 19 19 19 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 13 13 13 19 19 19 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 9 9 9 21 21 21 35 35 35 9 9 9 16 16 16 35 35 35 6 6 6 38 38 38 39 39 39 8 8 8 45 45 45 46 46 46 9 9 9 47 47 47 48 48 48 13 13 52 52 53 53 19 19 54 54 55 55 18 18 56 56 57 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 8 8 8 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 4 14 18 3 23 6 12 26 6 12 26 6 12 26 1 14 18 1 14 18 1 14 18 11 29 30 11 29 30 11 29 30 42 43 44 42 43 44 42 43 44 7 15 27 7 15 27 7 15 27 14 33 34 14 33 34 14 33 34 9 11 28 9 11 28 9 11 28 16 38 39 16 38 39 16 38 39 13 19 20 13 19 20 13 19 20 10 31 32 10 31 32 10 31 32 12 36 37 12 36 37 12 36 37 23 45 46 23 45 46 23 45 46 16 21 35 16 21 35 16 21 35 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 7 31 32 7 31 32 7 31 32 8 36 37 8 36 37 8 36 37 15 40 41 15 40 41 15 40 41 24 52 53 24 52 53 24 52 53 13 40 41 13 40 41 13 40 41 25 56 57 25 56 57 25 56 57 24 54 55 24 54 55 24 54 55 2 22 2 22 2 22 2 21 2 21 2 21 1 3 1 3 1 -105.7052 140.993 19.3282 176.6963 -3.3085 176.5435 45.9408 -67.0716 -59.6484 169.7489 56.7365 61.9424 -68.6603 178.3273 -158.4709 -42.0665 84.313 84.5658 -159.0299 -32.6503 -40.4626 75.9418 -157.6787 55.6153 -64.265 177.1717 167.6752 47.7949 -70.7685 -67.928 172.1917 53.6283 58.2157 177.0595 -62.876 -51.0001 67.8437 -172.0917 179.2014 -61.9548 58.1097 57.801 -179.2923 -60.8419 -179.3588 -56.4521 61.9983 -59.004 63.9027 -177.6469 -32.094 -153.4404 87.2481 -159.5611 79.0925 -40.2191 80.6458 -40.7005 -160.0121 178.1697 -52.4945 63.1125 55.1871 -175.4771 -59.8701 -63.6311 65.7047 -178.6883 -174.8584 62.3608 -54.0452 -53.1241 -175.9049 67.689 66.4043 -56.3765 -172.7826 -56.2637 -172.3 66.5178 175.5329 59.4966 -61.6856 58.7882 -57.2481 -178.4303 52.4176 -70.2408 173.1972 -178.9971 58.3445 -58.2175 -62.7063 174.6353 58.0733 141.3675 20.9052 -96.4267 23.3217 -97.1407 145.5275 -104.2092 135.3285 17.9966 -27.3272 -150.89 89.9611 94.2077 -29.3551 -148.504 -144.9986 91.4387 -27.7102 57.8473 -174.6877 -58.2995 175.4504 -57.0846 59.3036 -64.3689 63.0962 179.4843 171.4506 50.0067 -66.7906 55.3989 -66.0451 177.1577 -66.3878 172.1683 55.371 -53.6659 66.5514 -174.1654 66.2875 -173.4952 -54.2121 -174.8885 -54.6712 64.612 -54.2873 68.7734 -176.0084 66.6694 -170.2699 -55.0518 -176.8289 -53.7681 61.45 5.1159 123.6756 -116.3966 126.4986 -114.9417 4.9861 -113.9386 4.6212 124.5489 -57.9286 -179.345 64.1407 173.8668 52.4504 -64.0639 57.6639 -63.7525 179.7332 54.2569 -66.3051 175.6338 -177.7602 61.6778 -56.3833 -61.57 177.868 59.8069 54.4062 175.5271 -67.533 177.0445 -61.8346 55.1053 -66.3106 54.8103 171.7502 25.6565 -91.3671 145.3968 148.6827 31.6591 -91.577 -91.1807 151.7958 28.5597 -50.8955 -173.1649 68.7752 70.4833 -51.7861 -169.846 -173.9058 63.8248 -54.2351 131.3981 -47.8724 -107.4789 73.2506 8.8473 -170.4233 -133.1828 46.0883 -9.5723 169.6988 106.3052 -74.4237 -14.4171 165.5777 105.63 -74.3752 -137.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 312.2335999999998 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6107598 0.1062256 0.0991745 -9.96649 -9.92297 -9.91555 -9.91423 -9.91272 -9.90865 -9.90406 -9.90218 -9.90078 -9.90062 -9.90023 -9.89818 -9.89717 -9.89627 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-0.01607 0.01952 -0.01313 -0.00901 -0.00810 0.05199 -0.01935 -0.01992 -0.00406 -0.05685 0.02437 0.02291 -0.02122 0.03306 -0.00289 0.02777 0.01771 0.08053 0.05372 0.00506 -0.02204 -0.01181 0.01222 0.01421 0.04198 -0.02598 0.02170 0.01565 -0.01914 -0.00207 -0.00524 0.00820 -0.00439 0.04174 -0.01032 0.00030 0.00016 0.44503 -0.47424 0.27503 -0.10160 0.07721 0.24803 -0.02650 0.04009 0.58611 0.04136 -0.06794 0.14421 -0.23865 0.55814 -0.06044 0.20763 -0.23282 0.11234 -0.17768 0.08058 -0.14118 -0.07010 0.28114 0.38008 0.30687 0.12636 -0.01073 0.49150 0.13510 0.33676 -0.09368 -0.30361 0.00685 -0.27848 0.28361 0.28876 -0.49419 -0.37022 0.15785 0.54225 0.15166 0.32392 -0.02850 -0.01144 -0.00138 -0.83507 -0.48864 -0.17414 0.34698 0.58803 -0.15049 -0.15092 -0.05680 0.03834 -0.40334 -0.08430 0.22570 -0.45551 0.50114 0.11185 0.45768 0.74037 -0.04433 0.36525 0.10575 -0.06374 0.24584 0.27798 -0.11585 0.05738 0.10109 0.37600 0.06008 0.06633 -0.14323 -0.23996 -0.16882 -0.00881 -0.51458 -0.34670 -0.15712 0.55363 -0.10176 -0.30850 -0.69433 -0.07061 -0.65102 1.33868 -0.26033 0.63820 0.17736 -0.38236 0.83028 -0.66156 -0.34114 0.21079 -0.35943 0.51092 -0.16833 -0.10977 -0.06646 -0.51892 -0.22935 -0.09543 -0.02197 -0.11290 -0.17083 0.04944 0.00979 -0.07024 0.36647 -0.12229 0.12782 -0.22869 -0.32260 0.13708 0.14803 0.21084 -0.07261 0.25235 -0.31452 -0.15321 0.01353 -0.14735 -0.01652 -0.13676 -0.01579 0.33766 -0.50435 -0.59230 -0.25136 0.29626 -0.03463 -0.16319 0.38614 -0.25524 0.44024 0.74293 0.58365 0.72266 0.42490 0.57242 0.43406 -0.22507 0.06636 -0.10201 0.44936 -0.17674 0.19167 0.27978 0.38536 0.90007 -1.18128 -0.98875 -0.42082 0.05939 -0.92528 -0.37102 -0.35975 -0.55681 -0.44630 -0.01645 0.70859 -0.58792 0.46111 -1.47124 0.44314 0.35929 -1.13737 -0.60469 -0.64457 -0.28850 -0.05708 0.10437 0.26824 0.37892 -0.01343 0.05254 -0.01192 0.04414 -0.07299 0.19137 0.17489 0.09644 -0.27481 -0.34450 0.27320 0.09365 0.34442 0.00128 -0.12328 0.05699 -0.28397 0.25023 -0.05368 -0.07864 -0.01816 -0.02194 -0.06689 -0.03467 -0.04925 0.03819 -0.03878 -0.05038 -0.00103 -0.00739 0.00973 0.04633 -0.05192 0.00330 0.02229 0.00549 0.01942 -0.00873 0.01917 0.01602 0.00345 -0.00038 0.02235 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 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 1 0.1357 -1.4499 1.9984 2.4727 -216.4607 -147.8390 -149.6820 5.5079 -29.0979 2.1356 -45.1335 23.4882 21.6452 5.5079 -29.0979 2.1356 -102.2872 16.8463 25.8525 8.2125 -84.0661 41.7269 -8.7782 2.6250 10.3149 -25.2174 -15352.8381 -1798.7071 -896.0289 209.0409 -1029.7012 33.5360 22.7355 19.8637 16.0841 -2243.2309 -2090.4730 -438.9124 61.8200 -6.3232 7.4143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5568272 0.1072725 0.0994403 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= 297 297 297 297 297 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20042 LenP2D= 62852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.65D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 295 296 296 298 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.17521333838 -1081.38818522631 -0.212971887922 -1081.60763643421 -0.219451207900 -1080.05867495245 1.548961481759 -1081.59793252417 -1.539257571722 -1081.77780386968 -0.179871345507 -1081.77928158849 -0.001477718818 -1081.77964418909 -0.000362600591 -1081.77972378476 -0.000079595670 -1081.77974100826 -0.000017223506 -1081.78042620843 -0.000685200171 -1081.78043773363 -0.000011525201 -1081.78043662350 0.000001110135 -1081.78043793620 -0.000001312698 -1081.78043798363 -0.000000047437 -1081.78043798531 -0.000000001679 -1081.78043798580 -0.000000000491 -1081.78043798583 -0.000000000024 -1081.78043798583 -0.000000000007 -1081.78043799 19 1.077270284849e+03 -7.340442786805e+03 2.770111794128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. 5.33989921e-02 -5.70429240e-01 7.86213728e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000439225 -0.002524152 -0.002363090 0.068871113 0.004305429 0.035730105 -0.055607028 0.032319806 -0.030466605 -0.000780400 -0.002866415 0.012925044 -0.000331308 0.002246059 -0.006058550 -0.001723245 -0.001784352 0.007761613 0.001576556 0.000093848 -0.004614857 0.004623375 -0.005242541 -0.002682787 -0.000860187 0.003626092 0.011268917 -0.004548730 0.004997565 -0.001006163 0.001327845 0.006868619 -0.001679065 0.004753457 -0.007847353 0.001023998 -0.000455105 -0.003196797 -0.002426061 -0.003503880 -0.008419530 -0.003429615 -0.001554259 -0.005864760 -0.004824031 0.001434442 -0.004576010 0.004741318 -0.000055066 -0.000616468 -0.005872375 0.008554889 -0.001619420 0.015820849 -0.008439841 0.003919383 -0.002308781 0.000195032 -0.002304381 -0.002867127 0.001694298 -0.009583055 0.000619923 0.001536566 0.013903902 -0.000857033 -0.002828581 0.006868091 0.013453197 -0.046719049 -0.003021499 -0.029894566 0.030050449 -0.016413651 0.020202818 -0.000241711 0.001292006 -0.003814749 -0.002077577 -0.001143593 0.006047128 0.000417810 -0.001357605 -0.001984609 0.004594459 -0.000365025 -0.000451930 -0.000309993 0.002241585 -0.001390484 -0.000541687 0.000536823 0.002973651 -0.001469628 -0.000201475 0.000355845 0.001209731 -0.001920382 0.001234372 0.001208950 0.000362801 -0.002178605 -0.000974983 0.000245614 -0.004558482 0.001319767 0.002093196 0.000995743 -0.001036666 0.000658887 0.002983983 -0.000903721 -0.000624316 -0.000721276 0.000152567 0.002332274 0.002564626 0.001658212 -0.000245326 0.001059684 0.000209956 0.000782120 -0.001350073 -0.001437141 -0.005147303 -0.002318532 -0.000385660 0.001639127 0.000275021 0.004192307 0.000249526 -0.002339846 -0.004437673 -0.002286416 -0.001443614 -0.000673998 -0.000429045 -0.002294641 -0.000116187 -0.002111622 0.001379738 0.001598324 -0.000343356 -0.000493351 -0.000686673 -0.002599399 -0.003295942 -0.001397623 0.004885001 -0.001732390 0.004986286 0.000148299 -0.002814989 -0.001897781 0.001366695 -0.001021101 0.000349349 0.003685642 0.000453298 0.001430634 -0.004228732 -0.000494402 -0.000950376 -0.002372841 -0.000447345 -0.001254121 -0.000748163 -0.003490158 -0.000185721 0.000336592 -0.003883646 0.068871113 0.010293063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.79978743208 -1081.79979959947 -0.000012167392 -1081.79979947902 0.000000120444 -1081.79979965947 -0.000000180447 -1081.79979968890 -0.000000029432 -1081.79979969340 -0.000000004492 -1081.79979969365 -0.000000000257 -1081.79979969369 -0.000000000033 -1081.79979969 8 1.076227995503e+03 -7.301408200075e+03 2.751092010012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798695 -18.755912 -18.753041 -10.024951 -9.986749 -9.974010 -9.923704 -9.923075 -9.920658 -9.919795 -9.913636 -9.909991 -9.907527 -9.906782 -9.906585 -9.906290 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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 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 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 1.13239 0.85920 0.94892 0.92483 1.07451 1.17051 1.18412 0.24065 0.34934 0.36975 1.13245 0.85921 0.97536 0.83473 1.06783 1.36187 0.97485 0.21939 0.42712 0.30917 1.13245 0.85922 0.97636 0.82112 1.08841 1.09653 1.22819 0.27354 0.34765 0.34768 1.17434 0.81380 0.71950 0.52999 0.84673 0.87210 0.86648 -0.08615 -0.02462 -0.07665 1.17432 0.81387 0.71532 0.63158 0.87900 0.85363 0.88687 0.07026 0.03301 0.11793 1.17429 0.81389 0.71755 0.59359 0.86931 0.86293 0.89717 0.02015 0.04128 0.09964 1.17434 0.81392 0.71619 0.61852 0.86150 0.86207 0.88702 -0.00112 0.04244 0.17835 1.17451 0.81365 0.74122 0.55579 0.81011 0.89013 0.80055 -0.06026 0.01826 -0.09594 1.17434 0.81385 0.71378 0.57782 0.86418 0.85985 0.85450 -0.03029 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O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254220 -0.161981 -0.171145 0.364485 -0.175792 -0.089797 -0.153224 0.351976 0.445764 -0.515445 -0.553115 -0.561588 -0.069648 -0.553134 -0.526842 -0.484884 -0.825705 -0.543579 -0.523132 -0.882786 -0.618985 -0.567133 -0.561422 0.161926 0.129529 0.224161 0.250874 0.220592 0.190897 0.215301 0.221169 0.221537 0.220714 0.234250 0.222409 0.252092 0.223968 0.221302 0.210761 0.204051 0.208247 0.234468 0.260316 0.218288 0.227995 0.241322 0.224027 0.223251 0.228199 0.229886 0.231491 0.232945 0.242058 0.243335 0.236938 0.261211 0.261825 0.00000 -9.97401 -9.92370 -9.92308 -9.92066 -9.91980 -9.91364 -9.90999 -9.90753 -9.90678 -9.90658 -9.90629 -9.90435 -9.90384 -9.90328 -9.90172 -9.90000 -9.89956 -9.89884 -9.89269 -9.88386 -1.00009 -0.94717 -0.93504 -0.80006 -0.78114 -0.73949 -0.72733 -0.72484 -0.70027 -0.68651 -0.66483 -0.65794 -0.63780 -0.62410 -0.61489 -0.57844 -0.57781 -0.56017 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 1.13245 0.85916 0.95232 0.93114 1.08948 1.11225 1.19697 0.29046 0.29982 0.38975 1.13255 0.85914 0.97892 0.85789 1.02538 1.35653 0.98173 0.25891 0.44091 0.30604 1.13254 0.85914 0.98038 0.84296 1.03528 1.10899 1.23117 0.27375 0.34509 0.38893 1.17438 0.81382 0.71771 0.55032 0.84256 0.86841 0.85919 -0.07841 -0.02637 -0.08729 1.17433 0.81388 0.71572 0.62710 0.87306 0.85101 0.89121 0.06016 0.03890 0.11670 1.17430 0.81391 0.71734 0.60176 0.86364 0.85907 0.89897 0.01934 0.03858 0.13321 1.17436 0.81393 0.71566 0.63510 0.85375 0.85711 0.88831 -0.00805 0.04673 0.13522 1.17458 0.81366 0.74034 0.57345 0.77423 0.87640 0.81838 -0.06133 0.00726 -0.04638 1.17439 0.81385 0.71303 0.59639 0.85632 0.85532 0.84763 -0.02779 -0.07047 -0.16676 1.17428 0.81407 0.71738 0.68605 0.86997 0.88475 0.90612 0.11544 0.13852 0.21136 1.17426 0.81408 0.71599 0.68245 0.85685 0.89478 0.91221 0.08941 0.19607 0.21316 1.17428 0.81418 0.71974 0.64796 0.84375 0.89298 0.92342 0.09215 0.16422 0.26940 1.17435 0.81401 0.71940 0.59145 0.84291 0.86867 0.89576 -0.02298 0.02780 0.14271 1.17429 0.81413 0.72067 0.65497 0.88233 0.84226 0.93798 0.14251 0.09812 0.27289 1.17428 0.81412 0.71933 0.66122 0.86550 0.89638 0.89912 0.07684 0.19860 0.20062 1.17427 0.81412 0.71849 0.66220 0.87317 0.87818 0.91180 0.10623 0.13476 0.20314 1.17421 0.81422 0.72007 0.73254 0.93053 0.93014 0.85807 0.22369 0.27239 0.14816 1.17426 0.81416 0.72319 0.65421 0.91770 0.87793 0.87999 0.23615 0.13129 0.14881 1.17430 0.81411 0.72028 0.67220 0.85034 0.89226 0.91261 0.07200 0.15115 0.25417 1.17421 0.81421 0.71786 0.75574 0.92075 0.92353 0.87286 0.25549 0.26397 0.16389 1.17425 0.81407 0.72212 0.67785 0.88224 0.88433 0.92104 0.12833 0.15712 0.23800 1.17425 0.81412 0.72291 0.66496 0.86987 0.89421 0.92054 0.09268 0.17382 0.21649 1.17423 0.81421 0.72591 0.65253 0.91222 0.90218 0.87884 0.18364 0.13615 0.16643 1.17471 0.81381 0.79397 0.35872 0.78868 0.93024 0.70798 0.06390 0.07268 0.11851 1.17468 0.81395 0.80436 0.26408 0.80371 0.76221 0.85983 0.09135 0.12530 0.15204 0.51683 0.27212 0.51840 0.24034 0.51404 0.29500 0.51661 0.28187 0.51431 0.27312 0.51704 0.25848 0.51715 0.26519 0.51690 0.26102 0.51540 0.25321 0.51530 0.27506 0.51072 0.23461 0.51617 0.26471 0.51653 0.26169 0.51362 0.28507 0.51378 0.28465 0.51451 0.27816 0.51385 0.25255 0.50913 0.24015 0.51473 0.26861 0.51420 0.25054 0.51424 0.24731 0.51410 0.26648 0.51608 0.26194 0.51361 0.25813 0.51214 0.26157 0.51426 0.26238 0.50746 0.26625 0.50932 0.25063 0.50933 0.24689 0.50794 0.26253 0.50815 0.22899 0.50839 0.22759 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253792 -0.198008 -0.198237 0.365676 -0.162065 -0.120124 -0.112132 0.329421 0.408095 -0.517937 -0.549284 -0.542071 -0.054090 -0.540132 -0.506005 -0.476357 -0.804009 -0.557692 -0.513427 -0.862515 -0.599372 -0.543846 -0.546340 0.176809 0.148499 0.211051 0.241257 0.190965 0.201515 0.212566 0.224482 0.217665 0.222083 0.231394 0.209633 0.254672 0.219124 0.221776 0.201312 0.201567 0.207333 0.233601 0.250720 0.216661 0.235264 0.238446 0.219415 0.221987 0.228266 0.226282 0.223363 0.226294 0.240055 0.243775 0.229538 0.262858 0.264014 0.00000 3.57774045e-01 -8.55950113e-01 3.49373180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9094 -2.1756 0.8880 2.5197 -221.1388 -149.5210 -149.9551 8.4064 -28.6396 0.9875 -47.6005 24.0173 23.5833 8.4064 -28.6396 0.9875 -40.9313 1.7360 8.0218 20.9100 -116.1305 -13.2585 -27.6002 0.1224 4.9075 -26.5709 -15192.4938 -1947.9466 -961.0093 284.6957 -1047.1301 62.0345 -9.3611 -22.7236 -12.5996 -2331.7445 -2104.7127 -471.4568 -5.2811 -16.0299 -20.1916 0 -1081.7997997 6.722E-9 9.717E-6 -35.3898377,17.8562668,17.5335709,6.2499415,-21.2928053,0.7342079 C01 [X(C22H32O3)] 0.357774 -0.8559501 0.3493732 @ -0.000016772 0.000010421 -0.000013756 0.000015328 -0.000012138 -0.000008423 0.000000398 0.000022233 -0.000004670 -0.000012242 0.000014553 0.000009126 0.000015964 0.000003656 -0.000005845 -0.000016356 0.000004967 0.000009593 -0.000003492 0.000001011 -0.000007481 0.000024344 0.000010796 0.000012725 0.000003352 -0.000007353 0.000000933 -0.000013223 0.000003790 -0.000002280 0.000009642 0.000003356 0.000002054 -0.000003254 -0.000003977 0.000009483 0.000012509 -0.000012677 -0.000009684 -0.000005094 0.000002415 -0.000002617 -0.000003120 -0.000009383 0.000004642 -0.000008927 -0.000005622 0.000005057 0.000001007 -0.000002274 -0.000001766 -0.000004606 0.000014877 -0.000007120 0.000024779 -0.000002864 -0.000015307 0.000005934 -0.000005564 0.000000160 -0.000032753 -0.000009548 0.000020766 -0.000037758 -0.000024326 0.000023444 0.000019633 0.000020264 -0.000002423 0.000007316 -0.000016295 -0.000021489 0.000012950 0.000000241 0.000004727 -0.000002331 0.000004312 0.000000645 -0.000004007 -0.000003966 0.000004196 -0.000001939 0.000001598 -0.000002291 0.000002926 0.000004449 0.000006043 0.000001346 0.000001609 0.000001458 -0.000002012 -0.000000784 0.000000488 0.000007330 -0.000002455 -0.000002398 -0.000012390 0.000003643 0.000000825 -0.000004818 0.000008541 0.000001834 -0.000002100 -0.000004280 0.000000074 -0.000005579 0.000006683 0.000006893 -0.000003651 0.000011767 0.000004685 -0.000006772 -0.000001695 0.000002993 -0.000006292 -0.000000744 0.000001300 -0.000006905 -0.000006405 0.000003071 -0.000005094 -0.000009153 0.000004174 -0.000010252 0.000016336 0.000003185 0.000003132 0.000008270 -0.000006284 -0.000000334 -0.000002997 -0.000004585 -0.000000292 0.000007132 0.000001698 -0.000005629 0.000014489 -0.000004051 0.000001527 -0.000006788 -0.000001863 0.000005925 -0.000007624 -0.000004954 0.000006916 -0.000007347 -0.000001603 0.000001221 -0.000012461 0.000000504 0.000004747 -0.000005970 0.000002006 0.000004698 -0.000011431 -0.000003717 0.000000390 -0.000011389 0.000001057 0.000010016 -0.000011657 -0.000001898 0.000020098 -0.000010204 -0.000005649 0.000011080 0.000011687 -0.000009197 0.000003486 0.000016271 0.000001510 312.2335999999998 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000250792 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2974.inp" -scrdir="/scratch/" chk=000250792-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250792 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000154 0.000041 0.031497 0.005875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.278405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.2884152507 314 728 314 94 94 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 57 57 57 1.00e+00 60 F C22H32O3 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 0 312.2335999999998 AuxInfo=1/0/N:20,17,16,15,22,11,12,23,19,10,14,18,21,13,24,6,7,5,25,9,4,8,2,3,1/CRV:15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s7s10;s5;s9;s8s12;s6;s13s15;s4;s8;s9;s9;s13;s19;s18;s2s21s22;s1s3s23;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5568272 0.1072725 0.0994403 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20042 LenP2D= 62852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.65D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 293 295 296 296 296 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.21149882405 -1081.41029744114 -0.198798617088 -1081.55275240535 -0.142454964210 -1080.39791321769 1.154839187664 -1081.68660372792 -1.288690510237 -1081.77956978645 -0.092966058525 -1081.79815435271 -0.018584566259 -1081.79873820231 -0.000583849605 -1081.79882699923 -0.000088796916 -1081.79885711596 -0.000030116732 -1081.79978841927 -0.000931303308 -1081.79979911636 -0.000010697087 -1081.79979567410 0.000003442253 -1081.79979951702 -0.000003842920 -1081.79979966556 -0.000000148538 -1081.79979966721 -0.000000001651 -1081.79979966784 -0.000000000631 -1081.79979966788 -0.000000000033 -1081.79979966803 -0.000000000151 -1081.79979967 19 1.076228018159e+03 -7.301408157507e+03 2.751091924428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 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= 770000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.56D+02 3.72D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 6.53D+01 1.34D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.00D-01 3.41D-02. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.18D-04 5.46D-04. 80 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.95D-09 5.23D-06. 4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.07D-13 4.21D-08. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.17D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.141 6.977 216.675 -6.092 -1.035 186.810 407.541 21.132 370.219 -26.511 1.138 361.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16014.200S 2018-02-10T06:16:41.000+01:00 -18.79869 -18.75591 -18.75304 -10.02495 -9.98675 -9.97401 -9.92371 -9.92308 -9.92066 -9.91979 -9.91364 -9.91000 -9.90753 -9.90678 -9.90659 -9.90629 -9.90435 -9.90384 -9.90328 -9.90172 -9.90000 -9.89955 -9.89884 -9.89269 -9.88386 -1.00009 -0.94717 -0.93504 -0.80007 -0.78114 -0.73949 -0.72733 -0.72484 -0.70027 -0.68651 -0.66483 -0.65794 -0.63780 -0.62410 -0.61489 -0.57844 -0.57781 -0.56017 -0.54151 -0.53528 -0.51897 -0.49763 -0.49102 -0.48091 -0.46905 -0.45722 -0.44147 -0.43482 -0.42865 -0.41997 -0.41422 -0.41087 -0.40164 -0.39841 -0.39669 -0.39435 -0.38217 -0.37857 -0.37172 -0.36875 -0.36407 -0.36047 -0.35425 -0.34770 -0.34556 -0.34531 -0.33844 -0.33651 -0.32990 -0.32771 -0.32610 -0.31546 -0.31350 -0.31112 -0.30755 -0.30552 -0.30298 -0.29394 -0.29283 -0.28721 -0.28372 -0.27843 -0.27579 -0.27311 -0.25762 -0.24872 -0.23677 -0.22093 -0.19399 -0.06417 -0.04288 0.03344 0.05245 0.05910 0.06518 0.06910 0.07305 0.07573 0.08390 0.08607 0.08804 0.09837 0.10028 0.10453 0.10848 0.11144 0.11356 0.11750 0.12160 0.12443 0.12663 0.12847 0.13253 0.13519 0.13799 0.13953 0.14584 0.14838 0.15104 0.15307 0.15819 0.16051 0.16640 0.17012 0.17557 0.17843 0.18164 0.18420 0.18895 0.19359 0.19848 0.20281 0.20472 0.20739 0.21055 0.21239 0.21515 0.21725 0.22831 0.22973 0.23156 0.23750 0.24039 0.24635 0.24882 0.25750 0.25862 0.26778 0.27707 0.28186 0.29219 0.29362 0.29823 0.30101 0.30936 0.30948 0.31339 0.31657 0.32653 0.33341 0.33634 0.33924 0.34216 0.34714 0.35547 0.35756 0.36577 0.36763 0.37007 0.37785 0.39004 0.39197 0.39582 0.40580 0.41112 0.41683 0.41889 0.42972 0.43798 0.44162 0.44300 0.45158 0.45746 0.46265 0.46665 0.47171 0.48805 0.48982 0.49090 0.49971 0.50371 0.50633 0.51146 0.51689 0.52866 0.53333 0.54013 0.54434 0.54510 0.57366 0.57548 0.58458 0.59262 0.60289 0.61185 0.63711 0.64042 0.65161 0.67299 0.68840 0.70771 0.71240 0.72439 0.74938 0.76378 0.76905 0.78028 0.79219 0.81955 0.82605 0.83310 0.85067 0.85962 0.87699 0.88124 0.89229 0.89902 0.91308 0.92351 0.93320 0.94219 0.95428 0.96692 0.96893 0.98471 0.98785 0.98987 1.00177 1.00219 1.01806 1.02673 1.05084 1.06053 1.07194 1.07854 1.08086 1.09102 1.10154 1.11374 1.11582 1.12793 1.13612 1.13969 1.15197 1.15594 1.17157 1.17871 1.18482 1.19651 1.20535 1.22370 1.22803 1.24283 1.24437 1.25406 1.26431 1.28497 1.29251 1.31735 1.34203 1.34570 1.38846 1.40459 1.42106 1.42882 1.46541 1.47600 1.51113 1.55454 1.63234 1.66228 1.66774 1.68066 1.83887 22.39103 22.42719 22.47945 22.53465 22.55581 22.59197 22.60661 22.61274 22.61856 22.64002 22.64360 22.65440 22.66580 22.66849 22.68474 22.69560 22.69960 22.70606 22.72680 22.75570 22.77208 22.77596 41.53093 41.53769 41.58743 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253800 -0.198013 -0.198233 0.365692 -0.162178 -0.119996 -0.112448 0.329483 0.408229 -0.517911 -0.549218 -0.541991 -0.054267 -0.540281 -0.506001 -0.476198 -0.804000 -0.557570 -0.513352 -0.862541 -0.599268 -0.543858 -0.546428 0.176780 0.148498 0.211090 0.241215 0.191001 0.201496 0.212572 0.224495 0.217659 0.222075 0.231376 0.209645 0.254704 0.219154 0.221766 0.201307 0.201540 0.207291 0.233595 0.250722 0.216666 0.235226 0.238425 0.219415 0.221977 0.228265 0.226294 0.223374 0.226277 0.240045 0.243772 0.229530 0.262872 0.264027 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 O O O C C C C C C C C C C C C C C C C C C C C C C -0.253800 -0.198013 -0.198233 0.365692 0.048912 0.121219 0.078553 0.329483 0.408229 -0.103842 -0.107064 -0.088540 0.155378 -0.066424 -0.082928 -0.067367 -0.103016 -0.083918 -0.071961 -0.184608 -0.132945 -0.070557 -0.019529 0.176780 0.148498 0.00000 3.58718496e-01 8.43650965e-01 -3.77005571e-01 2.87141367e+02 6.97747277e+00 2.16674971e+02 -6.09203214e+00 -1.03460564e+00 1.86809893e+02 -3.4817 -0.0006 -0.0003 0.0001 7.7216 16.1160 32.1355 50.3769 57.0889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0095 50.1634 57.0580 61.8893 91.1778 115.9598 129.7332 134.7417 142.3354 177.5353 195.7390 202.7920 217.9895 241.7753 245.9414 257.4780 274.0964 292.9751 300.0910 312.3905 319.2425 350.7724 357.8107 376.6011 396.9664 407.7429 417.0678 426.7026 439.3605 449.2798 486.4912 495.5302 503.8850 516.3027 525.3000 539.0070 550.3080 568.4575 611.8942 641.4548 669.5183 681.6496 720.7456 728.0948 766.9575 772.0163 793.6771 806.6553 810.9126 832.5700 842.7213 860.9073 864.3147 880.6984 911.3546 913.8628 925.9314 941.0295 945.8076 959.7394 968.5391 979.4916 987.1435 999.4675 1002.1619 1014.0879 1020.8117 1025.5524 1040.0670 1053.7058 1063.6830 1074.2730 1082.6049 1087.3073 1095.6835 1113.8990 1119.0593 1123.2183 1128.8903 1131.3845 1137.5580 1143.2510 1154.3515 1173.1006 1180.8216 1190.8632 1203.7788 1207.5828 1220.0155 1221.4744 1231.3880 1236.6805 1244.6548 1253.1545 1258.6510 1267.6974 1273.0058 1275.7109 1288.0382 1296.0400 1298.6036 1301.3360 1308.0852 1311.9168 1319.6701 1325.6752 1329.4576 1333.6911 1337.9144 1344.1352 1350.6364 1352.5955 1362.1754 1366.7656 1394.5695 1396.6516 1440.2313 1445.8985 1450.4991 1459.1531 1464.5816 1467.0220 1470.1580 1472.2802 1474.2256 1475.1777 1478.4030 1486.1647 1490.9785 1491.8082 1496.6328 1632.0923 1698.0008 2896.9692 2911.4307 2928.0081 2949.8965 2959.6969 2967.4275 2968.5659 2971.4587 2975.4018 2977.5179 2988.8831 2994.2810 2998.0922 3001.9356 3015.7248 3019.1654 3019.5879 3020.6762 3022.7257 3029.9299 3041.0576 3049.2761 3055.0740 3056.9991 3065.9916 3072.3888 3077.4121 3081.4300 3082.2974 3092.8163 3095.5346 3097.0436 5.8250 4.1989 6.6188 5.3424 2.2444 1.9937 3.6190 1.3989 2.6773 2.0090 3.2952 1.9064 2.8595 2.2567 2.2818 2.4976 2.5216 2.9066 3.1711 2.7221 2.8218 2.7190 2.9235 2.7577 2.9729 3.5732 2.4568 2.8488 3.3995 2.7754 2.7721 2.9026 3.3553 2.4608 2.6254 2.8886 2.8887 2.7006 3.5600 4.9503 3.2584 2.9698 4.2339 2.5938 2.0048 1.5880 2.8326 2.4189 2.5614 1.7913 1.9367 3.5979 2.3047 1.7670 1.6982 1.9898 1.7527 1.9054 1.9283 1.9327 2.0842 2.8067 2.2351 1.9166 1.9995 2.2696 2.0400 1.8829 2.2651 1.8707 2.3788 2.0840 2.0328 3.2244 2.2235 1.9827 1.6127 2.2643 2.0871 2.1120 1.9905 1.6201 2.0236 1.7691 2.1864 1.5940 1.4779 1.8362 1.7576 1.6580 2.0456 1.4292 1.4115 1.4421 1.6440 1.5094 1.6115 1.4630 1.5191 1.4339 1.4230 1.4657 1.3511 1.3126 1.3991 1.3514 1.4396 1.4618 1.4122 1.4099 1.4579 1.4227 1.4160 1.5068 1.2148 1.1950 1.0866 1.0804 1.0805 1.0702 1.0861 1.0811 1.0850 1.0785 1.0763 1.0855 1.0867 1.0565 1.0694 1.0699 1.0630 9.3423 12.6372 1.0813 1.0794 1.0815 1.0655 1.0592 1.0628 1.0641 1.0625 1.0800 1.0636 1.0419 1.0557 1.0597 1.0404 1.0640 1.0838 1.0676 1.0946 1.0741 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