Gaussian 09 GINC-KIMIK2033 CBGUSER 000222800 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,18,14,11,22,19,23,13,12,21,24,7,9,5,16,17,15,8,10,6,3,4,2,1/CRV:8.3,11.3,12.3,16.3,18.3,22.1,23.1,25.1/rA:53O1OO1O1CCCCCCCCCCC3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8;s5;s6;s7;s9s11;s1s8s12;s10;s2s13s16;s6;s10;s10;s3s9;s19;s16;s4s22s23;s21;s5;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25727.inp" -scrdir="/scratch/" chk=000222800.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 000222800 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 15 17 50 21 24 6 7 11 26 9 12 18 8 13 27 10 15 28 14 21 29 16 19 20 14 30 31 15 32 33 17 34 35 36 37 17 23 38 39 40 41 22 42 43 44 45 46 25 24 47 48 24 49 51 52 53 1.2107 1.4454 0.9793 1.2099 1.2122 1.5626 1.5334 1.5368 1.1199 1.5596 1.5372 1.5337 1.5549 1.5346 1.1221 1.5639 1.5319 1.1223 1.5521 1.5228 1.1143 1.5276 1.5533 1.536 1.5459 1.1008 1.1042 1.5212 1.1056 1.1116 1.5289 1.1115 1.1058 1.1086 1.1011 1.5212 1.3396 1.1171 1.0988 1.0959 1.0971 1.5257 1.1067 1.114 1.0998 1.0993 1.0946 1.5038 1.5109 1.1101 1.111 1.4861 1.0925 1.0979 1.0994 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 8 8 13 7 7 7 10 10 15 6 6 6 14 14 21 8 8 8 16 16 19 5 5 5 14 14 30 6 6 6 15 15 32 7 7 7 17 17 34 9 9 9 11 11 36 1 1 8 10 10 17 2 2 2 13 13 16 6 6 6 39 39 40 10 10 10 22 22 42 10 10 10 44 44 45 3 3 9 19 19 19 24 24 47 16 16 24 4 4 22 21 21 21 51 51 52 2 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 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 50 7 11 26 11 26 26 9 12 18 12 18 18 8 13 27 13 27 27 10 15 28 15 28 28 14 21 29 21 29 29 16 19 20 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 17 34 35 34 35 35 11 36 37 36 37 37 8 12 12 17 23 23 13 16 38 16 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 9 25 25 24 47 48 47 48 48 24 49 49 22 23 23 51 52 53 52 53 53 110.3593 110.7405 103.5188 108.3805 118.8515 107.805 107.1094 101.3702 106.8782 113.4666 115.2799 110.2024 109.504 109.0965 111.1718 110.0605 109.8283 108.876 107.7715 111.1968 111.7204 107.6581 113.0586 107.1514 105.6448 104.2063 113.2152 109.5523 112.4985 109.1906 108.0882 109.8 108.094 111.1494 109.7717 107.4887 110.5365 104.4353 112.0129 111.4516 111.6669 111.0068 106.3808 109.353 111.6838 110.9085 109.854 109.7313 105.2406 111.1381 109.3551 111.4147 108.5189 109.8831 106.3752 107.5326 110.404 110.5494 110.8246 111.422 106.1441 123.5023 119.5045 116.9472 118.337 122.9648 118.615 104.8173 109.5443 106.979 113.5006 110.3808 111.2227 111.5089 112.0515 112.3226 106.9698 106.8182 106.8236 113.2848 109.9546 109.0254 109.2917 109.2878 105.716 111.383 110.9924 111.6904 108.0398 107.4978 107.0316 122.7335 121.6487 115.6044 111.7029 110.5005 110.8315 109.9629 108.7531 104.8583 123.6153 122.8047 113.58 122.2568 121.5935 116.1334 111.174 112.6543 110.9668 107.5342 106.5816 107.6497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 7 7 7 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 9 9 9 12 12 12 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 10 10 28 28 6 6 6 21 21 21 29 29 29 6 6 14 14 29 29 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 7 7 7 34 34 34 35 35 35 10 10 10 23 23 23 10 10 17 17 10 10 10 42 42 42 43 43 43 3 3 3 9 9 9 19 19 47 47 48 48 16 16 49 49 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 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 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 13 16 38 9 12 18 9 12 18 9 12 18 8 13 27 8 13 27 8 13 27 14 30 31 14 30 31 14 30 31 14 21 29 14 21 29 14 21 29 15 32 33 15 32 33 15 32 33 39 40 41 39 40 41 39 40 41 10 15 28 10 15 28 10 15 28 17 34 35 17 34 35 17 34 35 16 19 20 16 19 20 16 19 20 1 12 1 12 1 12 11 36 37 11 36 37 11 36 37 3 25 3 25 3 25 17 23 17 23 17 23 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 9 36 37 9 36 37 9 36 37 1 8 1 8 1 8 2 16 38 2 16 38 2 16 38 2 13 38 2 13 38 24 49 24 49 24 47 48 24 47 48 24 47 48 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 22 175.1805 53.0668 -67.5984 172.2758 -66.6458 54.1565 43.8334 164.9118 -74.2859 -69.6658 51.4126 172.2149 61.124 -177.6088 -58.2757 -179.2714 -58.0042 61.3289 -57.2846 63.9826 -176.6843 -34.4195 -155.4366 85.5053 -157.6701 81.3128 -37.7453 79.9952 -41.022 -160.0801 -35.9753 -158.529 80.7516 -150.9669 86.4794 -34.2401 84.4764 -38.0773 -158.7968 58.9578 -62.8474 -179.8953 170.7432 48.938 -68.1099 -64.3365 173.8583 56.8104 66.0647 -174.0603 -53.8028 -46.8125 73.0625 -166.6801 -174.6244 -54.7493 65.5081 -176.4544 -49.1039 66.4556 61.4643 -171.1852 -55.6257 -56.3225 71.028 -173.4125 -179.6492 60.5661 -56.7398 -58.8114 -178.5962 64.0979 59.6596 -60.1251 -177.4311 -52.1822 -171.9088 66.6174 -178.8007 61.4727 -60.0011 65.2163 -54.5104 -175.9842 -135.7783 46.7064 -9.4382 173.0465 107.4369 -70.0784 15.5093 -105.5083 137.345 138.532 17.5144 -99.6323 -101.4688 137.5137 20.367 108.2154 -73.0985 -9.6038 169.0823 -130.239 48.4471 43.8832 -139.4835 162.5806 -20.786 -77.1473 99.4861 167.129 44.5206 -70.9481 47.3845 -75.224 169.3073 -71.0189 166.3727 50.904 -60.3958 60.0323 179.3893 59.7828 -179.7891 -60.432 179.5693 -60.0026 59.3545 11.694 132.447 -109.5969 132.9407 -106.3063 11.6498 -108.5292 12.2239 130.1799 130.3263 -52.0542 -106.773 70.8465 8.4682 -173.9124 -70.5856 48.9107 174.5471 49.6954 169.1917 -65.1719 165.6279 -74.8758 50.7606 73.7441 -43.0173 -168.2039 -103.0384 140.2002 15.0136 0.5322 -179.5459 177.1567 -2.9214 -54.5213 -177.281 66.9222 68.454 -54.3057 -170.1024 -176.2974 60.9429 -54.8539 101.8638 -137.3544 -16.5721 -76.8379 43.9439 164.7262 -148.4837 32.9626 -25.4179 156.0285 88.8776 -89.6761 174.9287 -6.5072 -4.9997 173.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 18774 LenP2D= 59324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00239 0.00301 0.00365 0.00467 0.00515 0.00566 0.00580 0.00658 0.00692 0.00839 0.01082 0.01136 0.01324 0.01629 0.01758 0.01963 0.02162 0.02318 0.02688 0.02814 0.02868 0.03298 0.03323 0.03504 0.03567 0.04019 0.04140 0.04204 0.04311 0.04524 0.04634 0.04678 0.04817 0.04887 0.04935 0.04982 0.05044 0.05152 0.05278 0.05335 0.05470 0.05499 0.05529 0.05544 0.05645 0.05701 0.05773 0.05836 0.06083 0.06346 0.06858 0.06932 0.06975 0.07071 0.07318 0.07381 0.07430 0.07526 0.07619 0.08206 0.08474 0.08628 0.08890 0.08989 0.09350 0.09456 0.10094 0.11652 0.12035 0.12939 0.13817 0.14226 0.14322 0.15254 0.15354 0.15773 0.15981 0.15998 0.16001 0.16002 0.16007 0.16026 0.16070 0.16140 0.16216 0.16449 0.17530 0.18405 0.18932 0.19583 0.19962 0.21506 0.22086 0.23268 0.24276 0.24943 0.25039 0.25246 0.26192 0.26292 0.26507 0.26995 0.27284 0.27448 0.27728 0.28087 0.28268 0.28731 0.28792 0.28978 0.29039 0.29178 0.29638 0.30102 0.30377 0.31083 0.31326 0.31533 0.31616 0.31843 0.31946 0.32148 0.32333 0.32417 0.32471 0.32500 0.32550 0.32709 0.32950 0.33030 0.33054 0.33085 0.33255 0.33507 0.33561 0.33588 0.33661 0.33833 0.33840 0.33987 0.34050 0.34139 0.34152 0.34390 0.34521 0.36522 0.38963 0.51391 0.55534 0.81581 0.99215 0.99868 RFO step: Lambda=-2.12531887D-07. 1 2 3 0.00104971 0.00000253 0.00000000 0.00000238 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.38131 2.81474 1.87372 2.38365 2.39767 2.95212 2.91376 2.92502 2.10909 2.99312 2.93287 2.92946 2.97187 2.91581 2.09026 2.98005 2.92442 2.11229 2.95521 2.89571 2.09737 2.91165 2.95501 2.95795 2.95932 2.08616 2.08993 2.90176 2.09879 2.08669 2.89411 2.08839 2.09630 2.08534 2.08694 2.88297 2.59207 2.09778 2.08334 2.08733 2.08708 2.91508 2.09753 2.08246 2.08321 2.08150 2.08797 2.87984 2.88094 2.08705 2.09649 2.79842 2.07753 2.09430 2.08815 2.08078 1.89452 1.98222 1.81548 1.84916 2.07184 1.86353 1.86775 1.73626 1.87869 1.97556 2.02002 1.93621 1.91237 1.91769 1.93543 1.91528 1.90649 1.90856 1.87986 1.98874 1.94603 1.82611 2.00682 1.86096 1.81408 1.80965 1.99650 1.85939 1.98494 1.92520 1.88391 1.89456 1.89904 1.94425 1.90195 1.89691 1.92646 1.81715 1.95740 1.92969 1.95401 1.93879 1.86823 1.91480 1.90909 1.97005 1.90096 1.87252 1.89505 1.95591 1.92518 1.91510 1.88457 1.90095 1.88028 1.86180 1.90540 1.92576 1.94979 1.94981 1.87156 2.16351 2.09347 2.02616 2.08234 2.13929 2.06098 1.83716 1.93622 1.89949 1.97142 1.91832 1.89967 1.95408 1.93044 1.94823 1.86884 1.89059 1.86774 1.98429 1.89427 1.89933 1.89162 1.91854 1.87244 1.94038 1.91549 1.92623 1.91264 1.87370 1.89444 2.12458 2.11507 2.04352 1.95478 1.94526 1.92824 1.89700 1.88007 1.85457 2.16709 2.10300 2.01276 2.14126 2.11508 2.02643 1.90630 1.94586 1.92834 1.86298 1.89625 1.92230 3.12681 0.98887 -1.10076 3.09050 -1.08075 1.03531 0.81330 2.92523 -1.24189 -1.15272 0.95921 3.07527 0.99039 3.09979 -1.10870 3.13198 -1.04181 1.03288 -1.04115 1.06824 -3.14025 -0.59786 -2.71391 1.48562 -2.82055 1.34658 -0.73707 1.35473 -0.76133 -2.84498 -0.71301 -2.88445 1.31881 -2.71901 1.39274 -0.68719 1.37145 -0.79999 -2.87991 1.00441 -1.07975 3.09161 2.92764 0.84349 -1.26834 -1.15070 3.04832 0.93650 1.08158 -3.11886 -1.04133 -0.85296 1.22979 -2.97586 -3.10465 -1.02191 1.05563 -3.14048 -0.83331 1.11691 1.01597 -2.96005 -1.00982 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0.00020 0.00026 -0.00003 -0.00009 -0.00006 0.00006 0.00001 0.00003 0.00010 0.00005 0.00007 -0.00011 -0.00014 -0.00003 -0.00027 -0.00030 -0.00019 -0.00018 -0.00021 -0.00010 -0.00055 -0.00059 -0.00045 -0.00049 -0.00059 -0.00063 0.00033 0.00036 0.00044 0.00031 0.00034 0.00042 0.00036 0.00039 0.00047 -0.00122 -0.00097 -0.00116 -0.00092 -0.00117 -0.00092 -0.00022 0.00017 -0.00028 0.00010 -0.00023 0.00015 -0.00014 -0.00010 -0.00001 -0.00013 -0.00009 0.00000 -0.00025 -0.00021 -0.00012 0.00025 0.00030 0.00021 0.00029 0.00033 0.00024 0.00040 0.00044 0.00035 -0.00046 -0.00053 -0.00053 -0.00049 -0.00055 -0.00056 -0.00055 -0.00061 -0.00062 0.00043 0.00047 0.00047 0.00051 0.00036 0.00040 -0.00033 -0.00031 -0.00028 -0.00028 -0.00026 -0.00023 -0.00031 -0.00029 -0.00027 0.00037 0.00043 0.00044 0.00001 0.00006 0.00008 -0.00020 -0.00029 0.00018 0.00009 0.00022 0.00019 0.00029 0.00020 0.00016 0.00027 0.00014 0.00011 0.00022 0.00600 0.00586 0.00527 0.00576 0.00562 0.00502 -0.00023 -0.00028 -0.00019 -0.00024 -0.00031 -0.00036 0.00023 0.00028 0.00032 0.00037 0.00008 0.00003 0.00000 0.00007 0.00007 -0.00004 0.00006 0.00014 0.00000 -0.00024 -0.00002 0.00007 -0.00002 0.00001 -0.00004 -0.00006 0.00004 0.00000 0.00000 0.00016 0.00003 0.00005 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00015 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00005 0.00010 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00007 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00015 -0.00004 0.00002 -0.00009 0.00004 -0.00008 0.00002 0.00004 0.00006 0.00011 0.00001 0.00004 0.00001 -0.00020 0.00005 0.00011 0.00003 -0.00014 -0.00004 0.00004 0.00001 0.00000 0.00016 -0.00001 -0.00004 -0.00009 -0.00004 0.00003 0.00011 -0.00002 -0.00017 0.00004 0.00002 -0.00004 -0.00005 -0.00002 0.00007 0.00004 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00008 -0.00009 0.00011 -0.00008 0.00008 0.00011 -0.00010 -0.00011 0.00008 0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00008 -0.00008 -0.00008 -0.00004 0.00012 0.00002 -0.00002 0.00000 -0.00009 0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00003 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00005 0.00008 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00010 0.00001 0.00004 -0.00005 0.00008 -0.00001 0.00003 -0.00002 0.00000 -0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00050 -0.00036 -0.00020 -0.00019 0.00046 -0.00017 -0.00025 -0.00030 -0.00034 -0.00025 -0.00019 -0.00010 -0.00026 -0.00019 -0.00010 -0.00031 -0.00024 -0.00015 0.00001 0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00013 0.00017 0.00011 0.00045 0.00045 0.00057 0.00052 0.00052 0.00064 0.00041 0.00040 0.00052 -0.00003 0.00010 0.00003 -0.00011 0.00002 -0.00006 -0.00001 0.00012 0.00005 -0.00003 -0.00018 -0.00003 0.00013 -0.00002 0.00012 -0.00011 -0.00026 -0.00011 -0.00021 -0.00026 -0.00025 -0.00025 -0.00030 -0.00029 -0.00014 -0.00018 -0.00018 0.00029 0.00038 0.00040 0.00021 0.00030 0.00032 0.00020 0.00030 0.00032 -0.00002 -0.00008 -0.00006 0.00011 0.00004 0.00007 0.00013 0.00007 0.00009 -0.00024 -0.00027 -0.00023 -0.00044 -0.00047 -0.00042 -0.00031 -0.00034 -0.00030 -0.00059 -0.00073 -0.00047 -0.00062 -0.00062 -0.00077 0.00025 0.00025 0.00036 0.00031 0.00030 0.00041 0.00025 0.00024 0.00035 -0.00099 -0.00077 -0.00098 -0.00076 -0.00094 -0.00072 -0.00005 0.00019 -0.00010 0.00014 -0.00002 0.00022 -0.00024 -0.00019 -0.00011 -0.00019 -0.00014 -0.00006 -0.00029 -0.00025 -0.00017 0.00023 0.00029 0.00019 0.00019 0.00025 0.00015 0.00031 0.00037 0.00026 -0.00041 -0.00045 -0.00048 -0.00044 -0.00048 -0.00051 -0.00049 -0.00053 -0.00056 0.00040 0.00054 0.00044 0.00057 0.00031 0.00044 -0.00035 -0.00033 -0.00031 -0.00029 -0.00028 -0.00026 -0.00033 -0.00031 -0.00029 0.00028 0.00033 0.00034 0.00005 0.00010 0.00011 -0.00010 -0.00020 0.00013 0.00004 0.00020 0.00017 0.00026 0.00016 0.00013 0.00023 0.00012 0.00009 0.00018 0.00632 0.00619 0.00557 0.00611 0.00597 0.00535 -0.00043 -0.00014 -0.00040 -0.00011 -0.00051 -0.00022 0.00038 0.00010 0.00047 0.00019 2.38139 2.81477 1.87372 2.38372 2.39774 2.95209 2.91382 2.92516 2.10909 2.99288 2.93284 2.92954 2.97184 2.91581 2.09022 2.97999 2.92447 2.11230 2.95521 2.89587 2.09739 2.91170 2.95499 2.95799 2.95933 2.08614 2.08995 2.90191 2.09877 2.08668 2.89413 2.08837 2.09630 2.08531 2.08698 2.88307 2.59216 2.09778 2.08336 2.08730 2.08710 2.91512 2.09752 2.08246 2.08317 2.08153 2.08799 2.87983 2.88102 2.08703 2.09649 2.79845 2.07752 2.09426 2.08830 2.08074 1.89454 1.98212 1.81552 1.84908 2.07187 1.86357 1.86780 1.73638 1.87870 1.97560 2.02003 1.93600 1.91242 1.91780 1.93546 1.91513 1.90645 1.90859 1.87988 1.98874 1.94619 1.82610 2.00679 1.86087 1.81404 1.80968 1.99661 1.85937 1.98477 1.92524 1.88393 1.89451 1.89898 1.94422 1.90202 1.89695 1.92647 1.81718 1.95736 1.92971 1.95402 1.93886 1.86814 1.91491 1.90901 1.97013 1.90107 1.87242 1.89494 1.95599 1.92518 1.91507 1.88458 1.90089 1.88027 1.86179 1.90536 1.92578 1.94981 1.94989 1.87148 2.16343 2.09344 2.02628 2.08236 2.13928 2.06098 1.83707 1.93625 1.89952 1.97149 1.91827 1.89968 1.95405 1.93040 1.94828 1.86884 1.89061 1.86774 1.98434 1.89425 1.89932 1.89157 1.91862 1.87239 1.94040 1.91551 1.92624 1.91268 1.87372 1.89433 2.12459 2.11511 2.04348 1.95485 1.94525 1.92827 1.89698 1.88006 1.85448 2.16711 2.10300 2.01275 2.14123 2.11512 2.02642 1.90680 1.94550 1.92814 1.86279 1.89671 1.92212 3.12656 0.98857 -1.10110 3.09025 -1.08094 1.03521 0.81304 2.92504 -1.24199 -1.15303 0.95897 3.07512 0.99041 3.09984 -1.10871 3.13199 -1.04176 1.03288 -1.04102 1.06841 -3.14014 -0.59741 -2.71346 1.48619 -2.82003 1.34709 -0.73644 1.35513 -0.76093 -2.84446 -0.71304 -2.88434 1.31884 -2.71913 1.39275 -0.68725 1.37144 -0.79986 -2.87987 1.00438 -1.07992 3.09158 2.92777 0.84346 -1.26822 -1.15081 3.04807 0.93639 1.08137 -3.11912 -1.04158 -0.85321 1.22949 -2.97616 -3.10479 -1.02209 1.05544 -3.14019 -0.83293 1.11732 1.01618 -2.95974 -1.00950 -1.03712 1.27015 -3.06279 -3.11354 1.06930 -0.99947 -0.99741 -3.09776 1.11666 1.07387 -1.02648 -3.09525 -0.86183 -2.92941 1.22615 -3.13951 1.07609 -1.05153 1.14344 -0.92415 -3.05177 -2.29485 0.85593 0.00327 -3.12913 2.03048 -1.10193 0.36539 -1.74412 2.48659 2.54435 0.43484 -1.61764 -1.61958 2.55409 0.50161 1.57317 -1.57252 -0.50179 2.63570 -2.64389 0.49360 0.75327 -2.42506 2.81893 -0.35940 -1.36402 1.74084 2.90824 0.80195 -1.23031 0.84539 -1.26091 2.99002 -1.23656 2.94033 0.90807 -0.99346 1.12549 -3.07068 1.09307 -3.07116 -0.98415 -3.10508 -0.98614 1.10088 0.13604 2.21690 -1.96978 2.25432 -1.94800 0.14850 -1.94133 0.13953 2.23603 2.20008 -0.95031 -1.99394 1.13886 0.05404 -3.09635 -1.23446 0.88065 3.00591 0.88933 3.00445 -1.15348 2.92650 -1.24157 0.88369 1.27318 -0.78473 -2.92043 -1.83333 2.39195 0.25625 -0.04341 3.12700 3.06188 -0.05090 -0.94790 -3.07748 1.14809 1.15990 -0.96968 -3.02730 -3.08190 1.07170 -0.98592 1.86592 -2.36284 -0.21973 -1.27160 0.78283 2.92594 -2.65438 0.51787 -0.49742 2.67482 1.50491 -1.60602 3.13858 -0.03317 -0.03048 3.08095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.008837 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.570753e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 15 17 50 21 24 6 7 11 26 9 12 18 8 13 27 10 15 28 14 21 29 16 19 20 14 30 31 15 32 33 17 34 35 36 37 17 23 38 39 40 41 22 42 43 44 45 46 25 24 47 48 24 49 51 52 53 1.2601 1.4895 0.9915 1.2614 1.2688 1.5622 1.5419 1.5479 1.1161 1.5839 1.552 1.5502 1.5726 1.543 1.1061 1.577 1.5475 1.1178 1.5638 1.5323 1.1099 1.5408 1.5637 1.5653 1.566 1.104 1.1059 1.5355 1.1106 1.1042 1.5315 1.1051 1.1093 1.1035 1.1044 1.5256 1.3717 1.1101 1.1025 1.1046 1.1044 1.5426 1.11 1.102 1.1024 1.1015 1.1049 1.5239 1.5245 1.1044 1.1094 1.4809 1.0994 1.1083 1.105 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 8 8 13 7 7 7 10 10 15 6 6 6 14 14 21 8 8 8 16 16 19 5 5 5 14 14 30 6 6 6 15 15 32 7 7 7 17 17 34 9 9 9 11 11 36 1 1 8 10 10 17 2 2 2 13 13 16 6 6 6 39 39 40 10 10 10 22 22 42 10 10 10 44 44 45 3 3 9 19 19 19 24 24 47 16 16 24 4 4 22 21 21 21 51 51 52 2 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 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 50 7 11 26 11 26 26 9 12 18 12 18 18 8 13 27 13 27 27 10 15 28 15 28 28 14 21 29 21 29 29 16 19 20 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 17 34 35 34 35 35 11 36 37 36 37 37 8 12 12 17 23 23 13 16 38 16 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 9 25 25 24 47 48 47 48 48 24 49 49 22 23 23 51 52 53 52 53 53 108.5481 113.5726 104.0191 105.9489 118.708 106.7724 107.014 99.4804 107.641 113.1914 115.7388 110.9364 109.5709 109.8754 110.8917 109.7374 109.2341 109.3523 107.7083 113.9464 111.4992 104.6283 114.9824 106.625 103.9393 103.6855 114.391 106.5352 113.7289 110.3057 107.9402 108.5502 108.8068 111.3971 108.9738 108.6847 110.3781 104.1153 112.151 110.5629 111.9566 111.0843 107.0415 109.71 109.3831 112.8757 108.9171 107.2874 108.5785 112.0653 110.3047 109.7272 107.978 108.9161 107.7319 106.6731 109.1714 110.3378 111.7146 111.7158 107.2327 123.9601 119.9473 116.0905 119.3095 122.5725 118.0854 105.2616 110.9375 108.8325 112.954 109.9118 108.8433 111.9604 110.6059 111.6252 107.0768 108.323 107.0138 113.6913 108.5337 108.8237 108.3819 109.9244 107.2829 111.1756 109.7495 110.3646 109.5864 107.3552 108.5432 121.7296 121.1846 117.0853 112.0005 111.4551 110.4801 108.6899 107.7198 106.2588 124.1652 120.4933 115.3226 122.6851 121.1854 116.1062 109.2229 111.4893 110.4859 106.7408 108.6471 110.1397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 50 50 50 7 7 7 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 9 9 9 12 12 12 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 10 10 28 28 6 6 6 21 21 21 29 29 29 6 6 14 14 29 29 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 7 7 7 34 34 34 35 35 35 10 10 10 23 23 23 10 10 17 17 10 10 10 42 42 42 43 43 43 3 3 3 9 9 9 19 19 47 47 48 48 16 16 49 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 13 16 38 9 12 18 9 12 18 9 12 18 8 13 27 8 13 27 8 13 27 14 30 31 14 30 31 14 30 31 14 21 29 14 21 29 14 21 29 15 32 33 15 32 33 15 32 33 39 40 41 39 40 41 39 40 41 10 15 28 10 15 28 10 15 28 17 34 35 17 34 35 17 34 35 16 19 20 16 19 20 16 19 20 1 12 1 12 1 12 11 36 37 11 36 37 11 36 37 3 25 3 25 3 25 17 23 17 23 17 23 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 9 36 37 9 36 37 9 36 37 1 8 1 8 1 8 2 16 38 2 16 38 2 16 38 2 13 38 2 13 38 24 49 24 49 24 47 48 24 47 48 24 47 48 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 179.153 56.6582 -63.0689 177.0728 -61.9223 59.3192 46.5985 167.6034 -71.1551 -66.0463 54.9587 176.2001 56.7453 177.6046 -63.524 179.4491 -59.6915 59.1799 -59.6538 61.2056 -179.923 -34.2548 -155.4958 85.1198 -161.6057 77.1532 -42.2311 77.6201 -43.6209 -163.0053 -40.8525 -165.2666 75.5625 -155.7879 79.798 -39.3729 78.5781 -45.8359 -165.0068 57.5484 -61.865 177.1362 167.7416 48.3281 -72.6706 -65.9305 174.6561 53.6573 61.9697 -178.6978 -59.6639 -48.8708 70.4617 -170.5044 -177.8835 -58.5509 60.483 -179.9363 -47.7452 63.9945 58.2108 -169.5981 -57.8584 -59.4339 72.7572 -175.5031 -178.3911 61.2713 -57.262 -57.1534 -177.4909 63.9758 61.5209 -58.8167 -177.35 -49.3651 -167.8273 70.2665 -179.8556 61.6822 -60.224 65.5322 -52.9301 -174.8362 -131.4515 49.083 0.2147 -179.2507 116.3736 -63.0919 20.921 -99.9448 142.4504 145.7632 24.8973 -92.7075 -92.8094 146.3248 28.72 90.1928 -90.0546 -28.6941 151.0584 -151.4301 28.3224 43.1622 -138.9564 161.5188 -20.5998 -78.1512 99.7303 166.6436 45.9589 -70.4855 48.4483 -72.2364 171.3192 -70.833 168.4823 52.0379 -56.9341 64.4688 -175.9477 62.6177 -175.9794 -56.3959 -177.9258 -56.5228 63.0606 7.8182 127.0449 -112.8327 129.1887 -111.5845 8.5378 -111.2015 8.0252 128.1476 126.032 -54.4796 -114.2692 65.2192 3.0785 -177.4332 -70.7095 50.4768 172.2441 50.9717 172.158 -66.0747 167.6948 -71.1189 50.6484 72.9316 -44.9807 -167.3478 -105.0449 137.0429 14.6758 -2.4812 179.1751 175.4249 -2.9188 -54.3216 -176.3362 65.7656 66.4483 -55.5663 -173.4645 -176.5866 61.3988 -56.4994 106.5469 -135.7354 -12.9087 -73.2071 44.5107 167.3373 -152.0604 29.6796 -28.4776 153.2624 86.2543 -92.0058 179.8057 -1.9061 -1.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 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0.00088 -0.00842 -0.01074 -0.00650 -0.01869 -0.01576 -0.00414 -0.00138 0.01913 -0.02911 0.00182 -0.00469 -0.00613 -0.06484 0.00944 0.02464 -0.24640 -0.10108 0.09336 0.16725 0.12735 -0.02976 -0.32514 0.49748 -0.41155 0.16239 0.43755 -0.22597 0.01213 -0.46764 -0.17809 -0.14040 -0.41324 -0.43947 -0.20815 0.06591 -0.17951 0.32277 -0.16042 -0.08767 -0.39277 0.19046 0.68349 0.23087 0.74401 0.77689 -0.94812 0.30916 0.11029 0.10485 -0.02825 0.01664 -0.25090 0.15142 0.17147 -0.08852 -0.11284 0.01734 -0.24242 0.61069 -0.00098 0.15071 0.14725 -0.24668 -0.00725 0.11541 0.11059 0.06411 -0.01100 -0.01116 0.13197 -0.23964 0.09016 -0.09266 0.19364 -0.36652 -0.57373 0.16017 0.09168 -0.20099 0.01246 0.03054 -0.00102 0.06607 0.16570 0.16662 0.52620 0.31555 -0.23324 0.27147 0.25380 0.12892 0.11105 -0.28341 0.18662 0.43309 0.44877 -0.61000 0.07729 -0.18246 0.38514 0.50632 -0.10140 -0.52763 -0.41460 0.83077 -0.27401 0.33813 -0.01379 -0.26635 0.00880 0.16625 -0.21873 0.14911 -0.25651 -0.08757 -0.24956 -0.19615 -0.21397 -0.21166 -0.11064 0.16411 0.14557 0.27346 0.27322 0.16975 0.36494 0.12901 0.02096 0.05544 -0.28457 0.17843 0.11690 -0.09013 0.15474 0.01984 -0.15735 -0.24577 -0.29749 0.18243 0.00765 0.35892 0.72129 0.01423 -0.74532 -0.20112 -0.68895 0.12525 -0.17980 -0.79273 0.22890 -0.04835 0.34828 -0.26173 -0.21086 -0.49277 -0.29191 0.07754 -0.13163 -0.04876 0.35107 0.17791 0.61403 -1.30149 0.47170 0.68100 1.09441 -0.44518 0.45547 0.85602 -0.34550 0.35071 -0.60445 0.11553 0.03889 0.60615 0.40546 -0.14151 -0.10625 -0.03676 -0.24948 0.22968 -0.62419 0.20551 0.25661 -0.29667 -0.36187 0.25955 -0.21669 0.00049 -0.00166 0.37399 0.06211 -0.08099 0.05368 0.03316 -0.18394 -0.08832 -0.03397 -0.03772 -0.02593 -0.01683 -0.00025 -0.02632 0.02185 0.02214 0.08133 0.01273 -0.08992 -0.01757 0.02394 -0.03320 -0.01342 -0.04597 0.06678 0.01089 -0.02505 -0.01869 0.00704 0.00209 -0.00154 -0.02278 -0.00257 0.00564 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -2.0366 0.8567 -1.8299 2.8689 -194.6080 -151.5462 -145.3014 12.5953 18.9043 -0.2714 -30.7894 12.2723 18.5171 12.5953 18.9043 -0.2714 -97.5192 13.4414 2.5148 11.1230 -15.5966 5.7339 9.7446 -2.9942 -11.6062 0.4562 -12400.1636 -2225.6705 -718.6650 481.0167 583.6956 52.1767 -12.5463 -30.4290 11.6585 -1780.0284 -1695.0330 -473.3266 -0.7648 -21.7896 26.7590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,20,18,14,11,22,19,23,13,12,21,24,7,9,5,16,17,15,8,10,6,3,4,2,1/CRV:8.3,11.3,12.3,16.3,18.3,22.1,23.1,25.1/rA:53O1OO1O1CCCCCCCCCCC3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8;s5;s6;s7;s9s11;s1s8s12;s10;s2s13s16;s6;s10;s10;s3s9;s19;s16;s4s22s23;s21;s5;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5079735 0.1234665 0.1094878 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 21321 NPrTT= 107562 LenC2= 18623 LenP2D= 58694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.25D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 293 293 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.86983125951 -1116.06834841145 -0.198517151935 -1116.28031912639 -0.211970714942 -1114.25832764046 2.021991485932 -1116.16124939351 -1.902921753053 -1116.41017490904 -0.248925515527 -1116.43475571100 -0.024580801960 -1116.43804747465 -0.003291763649 -1116.43820398097 -0.000156506318 -1116.43820887006 -0.000004889092 -1116.43869326122 -0.000484391162 -1116.43870370800 -0.000010446779 -1116.43870204921 0.000001658788 -1116.43870399641 -0.000001947198 -1116.43870404355 -0.000000047142 -1116.43870404480 -0.000000001246 -1116.43870404512 -0.000000000320 -1116.43870404513 -0.000000000017 -1116.43870404518 -0.000000000045 -1116.43870405 19 1.112143412888e+03 -7.405196222364e+03 2.775166796160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. -8.01258155e-01 3.37055434e-01 -7.19952396e-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 8 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 0.020873983 -0.063753098 0.034755978 -0.013631413 0.007359528 0.022173217 -0.046988002 0.037952065 0.045646950 0.079380543 0.003047579 -0.023089079 -0.001962853 -0.000033143 0.004912563 0.002403113 -0.002685700 -0.013736359 -0.002358805 0.003896133 -0.000814761 0.005750528 0.007542810 0.003092391 -0.001825686 0.008654107 -0.006007242 0.001763493 -0.006712926 -0.009330395 0.003976194 0.006517370 0.000113753 -0.010202277 -0.005756575 0.000270127 -0.001752019 0.006937182 0.000323087 -0.008868488 0.007292487 0.002035286 -0.022473609 0.043536554 -0.032673637 -0.023832743 0.007661675 -0.001880329 0.004156957 0.006513662 -0.013184688 0.000685960 0.006489864 0.006331043 -0.004917559 -0.012943924 0.004221978 -0.008533244 -0.003727599 0.012748565 0.037960908 -0.032446627 -0.042413058 0.001393434 -0.011772938 0.001523785 0.026145936 -0.006219081 -0.006377449 -0.063906977 -0.000743833 0.020747623 -0.004703224 -0.017176863 0.006432362 -0.001385287 -0.002539525 0.003577351 0.000336367 0.001980273 -0.011814454 -0.002587668 0.001291934 0.003734345 0.002219565 -0.002233343 0.003515423 0.001050210 0.002063331 -0.001217667 0.001046129 -0.000906502 0.001876577 0.001123286 0.004734569 -0.003263122 0.009776463 0.001031671 0.001270794 0.003503124 -0.002223868 0.000171094 0.000498244 -0.002789874 -0.001864569 0.000612322 -0.002598033 -0.002375308 -0.000833075 0.000453056 -0.002198081 -0.000246813 -0.006730268 -0.004740154 -0.001899791 0.002999030 0.001049674 -0.002986182 -0.005472789 0.000092452 0.003353551 -0.002233865 0.002284916 0.000692194 0.002766634 -0.002146390 0.003441064 0.007659632 -0.002057692 0.001041645 0.001301873 0.001275550 -0.000377455 -0.002609884 -0.000767406 0.006486654 0.000636188 0.001864342 0.000797289 0.004255299 0.000096936 -0.000713288 0.002192206 -0.000404669 -0.000155086 0.005409252 -0.001118038 0.008534753 -0.000287625 0.004474224 -0.000420835 0.000983773 -0.006794521 0.000522625 -0.000082212 -0.002189128 -0.001964153 0.001520358 0.001845809 0.079380543 0.015014084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.46392970870 -1116.46394895182 -0.000019243114 -1116.46394892840 0.000000023423 -1116.46394901268 -0.000000084284 -1116.46394903617 -0.000000023487 -1116.46394903941 -0.000000003243 -1116.46394903959 -0.000000000178 -1116.46394903963 -0.000000000041 -1116.46394903968 -0.000000000047 -1116.46394904 9 1.110878144732e+03 -7.329905995111e+03 2.738292018108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776987 -18.769869 -18.761714 -18.749891 -10.003482 -9.995974 -9.984452 -9.971816 -9.940778 -9.939365 -9.939308 -9.931854 -9.922910 -9.921646 -9.917897 -9.917778 -9.917328 -9.912079 -9.907601 -9.903735 -9.902821 -9.901019 -9.900982 -9.891791 -9.886336 -0.966468 -0.956934 -0.942276 -0.941262 -0.808884 -0.790225 -0.745929 -0.726000 -0.711909 -0.699317 -0.686494 -0.669544 -0.654615 -0.640651 -0.622775 -0.608557 -0.584938 -0.563503 -0.549720 -0.539066 -0.516790 -0.503777 -0.488455 -0.471179 -0.458724 -0.457298 -0.448727 -0.446098 -0.433029 -0.427632 -0.422471 -0.421210 -0.407631 -0.398473 -0.392318 -0.387828 -0.387341 -0.383422 -0.377411 -0.369693 -0.366425 -0.365733 -0.363086 -0.356277 -0.350297 -0.346044 -0.344578 -0.337760 -0.329302 -0.328087 -0.324161 -0.320474 -0.315083 -0.310238 -0.309583 -0.305619 -0.300293 -0.299133 -0.291543 -0.288736 -0.284324 -0.274084 -0.270664 -0.245966 -0.235546 -0.210261 -0.205129 -0.194462 -0.102004 -0.083075 -0.072747 0.005192 0.032150 0.053467 0.064414 0.068601 0.070301 0.079649 0.081600 0.087182 0.095686 0.095896 0.099701 0.107381 0.109143 0.114684 0.114973 0.117400 0.121007 0.124227 0.129980 0.133158 0.134365 0.137930 0.139659 0.144625 0.150241 0.154856 0.159995 0.161535 0.164560 0.166853 0.176902 0.180204 0.183527 0.185221 0.188622 0.194236 0.198931 0.202336 0.204082 0.210690 0.214234 0.215981 0.223776 0.228011 0.231476 0.238810 0.241237 0.244819 0.250866 0.252446 0.261475 0.266772 0.271036 0.278384 0.278944 0.285394 0.295669 0.301729 0.302389 0.305776 0.313096 0.317666 0.324287 0.333711 0.340248 0.342971 0.350585 0.353362 0.360328 0.363137 0.368488 0.377032 0.382423 0.393734 0.397819 0.400439 0.406744 0.413393 0.415339 0.419508 0.426893 0.435228 0.441507 0.446924 0.447673 0.456980 0.467271 0.470578 0.475049 0.485427 0.492192 0.495709 0.502384 0.510932 0.513142 0.523166 0.524718 0.535326 0.544682 0.551956 0.556917 0.563342 0.573363 0.581779 0.589677 0.600987 0.605935 0.615453 0.623785 0.632390 0.653393 0.661743 0.672847 0.687775 0.708021 0.740262 0.750209 0.763560 0.781746 0.783291 0.797716 0.799698 0.820058 0.830403 0.841717 0.851621 0.860266 0.864725 0.866126 0.882240 0.892993 0.897709 0.907876 0.924666 0.933622 0.946107 0.952617 0.955850 0.966977 0.978324 0.999515 1.003537 1.013097 1.032169 1.040642 1.047289 1.059642 1.069387 1.074063 1.079424 1.091833 1.096310 1.098810 1.102600 1.134052 1.141273 1.156373 1.170680 1.182388 1.187414 1.203953 1.217949 1.223031 1.236778 1.244513 1.256098 1.268408 1.293496 1.310224 1.316460 1.335547 1.346658 1.360937 1.378460 1.428609 1.443673 1.471202 1.543669 1.567894 1.641082 1.700992 1.709341 1.716469 1.773742 22.355849 22.447506 22.490042 22.528673 22.552623 22.583360 22.598776 22.605171 22.614449 22.628104 22.643511 22.654020 22.666961 22.673663 22.678726 22.684683 22.713763 22.722587 22.738511 22.748743 22.790896 41.500159 41.543203 41.554996 41.558809 29.118263 29.116206 29.116788 29.117203 15.955494 15.956227 15.956394 15.958409 15.953971 15.958998 15.958416 15.955865 15.956663 15.955982 15.954065 15.952582 15.956312 15.955235 15.954328 15.955219 15.957300 15.956612 15.957460 15.955273 15.955364 2.632403 2.632769 2.531323 2.597366 1.349328 1.409247 1.426368 1.520994 1.448564 1.517412 1.483480 1.520756 1.466259 1.477973 1.420495 1.467521 1.462679 1.404087 1.417520 1.477259 1.453117 1.458380 1.330321 1.474807 1.152595 1.604926 1.093885 1.200755 1.221075 1.153094 1.238692 1.206063 1.231843 1.266224 1.206384 1.566217 1.405955 1.282225 1.344275 1.274620 1.402911 1.526063 1.490417 1.381843 1.370000 1.272390 1.463066 1.410644 1.416210 1.346378 1.374644 1.508636 1.589653 1.461748 1.476997 1.652214 1.530223 1.540867 1.380060 1.386730 1.243969 1.539237 1.625995 1.588608 2.153194 2.309769 2.295939 2.326782 1.861258 2.037187 2.038576 1.791315 1.382527 1.144645 1.170832 1.077551 1.137275 1.078000 1.262145 1.370257 1.239545 1.195786 1.530438 1.326050 1.319099 1.460060 1.293467 1.199967 1.175212 1.103687 1.232823 1.259351 1.222337 1.235454 1.236362 1.382744 1.499141 1.294446 1.299378 1.223030 1.225480 1.559696 1.358098 1.498739 1.359518 1.434561 1.572029 1.317674 1.396210 1.508149 1.635595 1.307947 1.555900 1.384778 1.407303 1.463133 1.529206 1.531655 1.612139 1.384891 1.779366 1.773048 1.579748 1.506252 1.865338 1.503414 1.745125 1.501066 1.751165 1.589870 1.689384 1.727148 1.867761 1.883596 1.633038 1.742566 1.700133 1.733709 1.997730 2.212014 2.010028 2.014905 1.962183 2.042674 2.198681 2.411358 2.292796 2.293287 2.359538 2.257986 1.750059 2.009386 2.165405 2.375079 2.038164 2.140004 1.805125 2.222278 2.311810 2.135167 2.503420 2.297351 2.100816 2.307911 2.259403 1.970161 2.400155 2.405841 2.623011 2.325116 2.265431 2.014018 2.077712 2.029042 2.245302 2.221437 2.271823 1.967804 2.132434 2.057007 2.056493 2.255577 2.320115 2.057760 2.095189 2.275449 2.162498 2.145653 2.156565 2.318761 2.478121 2.473191 2.595801 2.644369 2.309134 2.484907 2.727386 2.627400 2.717730 2.589758 2.650046 2.670213 2.862491 2.810740 2.828097 2.918783 2.895765 2.891283 2.971496 2.910220 2.849699 2.850888 2.904364 2.964428 3.053065 2.849608 2.851618 2.947201 3.017745 2.956476 2.846994 2.844235 2.868533 2.821911 2.787737 2.734667 2.725235 2.698896 2.830785 2.749345 2.857451 2.776731 2.662364 2.784199 2.764917 2.722062 2.810907 2.811616 2.825535 2.874943 2.849785 2.824708 2.902323 2.994549 2.941390 2.975489 2.952014 3.008002 3.307166 3.261040 3.663296 3.340876 5.140417 5.036713 5.136573 4.681865 57.419228 57.416977 57.414178 57.410429 57.413387 57.405205 57.409368 57.403990 57.379243 57.408412 57.390090 57.401485 57.392998 57.386339 57.397440 57.388458 57.393622 57.392185 57.396158 57.392984 57.407586 105.848937 105.843442 105.842472 105.842685 1.110878144732D+03 PT12453.200S Mon Dec 4 06:53:16 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13243 0.85920 0.97158 0.85045 1.31069 1.11663 0.98468 0.38517 0.23483 0.31246 1.13230 0.85949 0.94190 0.91496 1.13012 1.33352 0.99370 0.35611 0.52600 0.24620 1.13245 0.85919 0.97526 0.83992 1.10481 1.28191 1.01782 0.29593 0.36982 0.28799 1.13245 0.85921 0.97426 0.84001 1.08486 1.35546 0.96333 0.20703 0.43870 0.33010 1.17433 0.81389 0.71624 0.62989 0.87284 0.85685 0.88776 0.04547 0.03640 0.10259 1.17437 0.81385 0.72171 0.51596 0.84335 0.86268 0.86834 0.01564 0.00543 -0.17293 1.17427 0.81389 0.71564 0.61856 0.87100 0.84502 0.91581 0.03438 0.02144 0.10336 1.17430 0.81382 0.71623 0.64902 0.86644 0.87491 0.89251 0.04434 0.08587 0.20089 1.17430 0.81391 0.72133 0.61913 0.86789 0.87844 0.89359 0.04582 0.03590 0.17768 1.17431 0.81373 0.71631 0.59543 0.85868 0.86576 0.87151 0.01314 -0.05822 -0.10962 1.17425 0.81416 0.72022 0.64137 0.85512 0.89452 0.92417 0.08767 0.16532 0.29383 1.17424 0.81393 0.71920 0.70837 0.87308 0.90976 0.91167 0.13525 0.15758 0.26870 1.17424 0.81406 0.72143 0.66845 0.86352 0.90767 0.91007 0.05862 0.18352 0.23816 1.17426 0.81418 0.71835 0.64167 0.88793 0.84577 0.93692 0.12872 0.09544 0.24275 1.17459 0.81362 0.79044 0.37008 0.91507 0.86311 0.69510 0.01396 0.08918 0.12195 1.17445 0.81368 0.75911 0.37335 0.94119 0.90272 0.71970 -0.18542 -0.24182 0.19222 1.17440 0.81389 0.73476 0.68175 0.93463 0.90607 0.72395 0.21935 0.15469 0.01488 1.17417 0.81417 0.71877 0.75240 0.93373 0.93467 0.87162 0.23918 0.25962 0.14135 1.17425 0.81414 0.71693 0.66638 0.86845 0.90170 0.90447 0.05193 0.18771 0.21692 1.17418 0.81418 0.71795 0.74850 0.93282 0.94970 0.85294 0.25848 0.26262 0.14416 1.17459 0.81372 0.79468 0.33890 0.82106 0.91688 0.74022 0.10341 0.04458 0.10713 1.17421 0.81410 0.72153 0.66264 0.88826 0.89228 0.91880 0.10849 0.17218 0.23424 1.17436 0.81384 0.74512 0.65394 0.93958 0.92025 0.77840 0.12900 0.22520 0.25476 1.17456 0.81383 0.79438 0.32804 0.86556 0.93853 0.69356 0.04170 0.03958 0.14169 1.17417 0.81419 0.72671 0.71293 0.93673 0.88420 0.93475 0.22124 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13253 0.85913 0.97514 0.87237 1.29862 1.08601 0.98571 0.40295 0.26926 0.31138 1.13239 0.85942 0.94645 0.92949 1.10133 1.31774 1.00640 0.33517 0.52484 0.28849 1.13255 0.85913 0.97689 0.86968 1.11932 1.23435 1.01090 0.33469 0.39770 0.27246 1.13256 0.85913 0.97767 0.86801 1.04882 1.34460 0.96487 0.23561 0.45367 0.34206 1.17434 0.81390 0.71696 0.62083 0.86802 0.85559 0.88902 0.02828 0.03813 0.08043 1.17442 0.81385 0.72050 0.54729 0.83145 0.85271 0.86503 0.02462 -0.01886 -0.13182 1.17429 0.81389 0.71615 0.63267 0.86471 0.83603 0.92249 0.03628 0.01652 0.15139 1.17434 0.81383 0.71570 0.67082 0.85917 0.86269 0.89579 0.02993 0.08135 0.15540 1.17434 0.81392 0.72135 0.63001 0.85832 0.87191 0.89265 0.03467 0.03953 0.16641 1.17436 0.81373 0.71457 0.62640 0.84671 0.85760 0.86581 0.01671 -0.05524 -0.08229 1.17428 0.81418 0.71994 0.64610 0.84640 0.88965 0.92445 0.09197 0.16157 0.28989 1.17426 0.81397 0.72023 0.70675 0.86476 0.90924 0.90917 0.13901 0.16091 0.26067 1.17425 0.81407 0.72253 0.66136 0.86035 0.91220 0.90420 0.05038 0.19341 0.22220 1.17429 0.81419 0.71934 0.64960 0.88471 0.83547 0.93647 0.13996 0.09648 0.22884 1.17470 0.81364 0.79039 0.40196 0.89786 0.82773 0.69926 0.03781 0.09320 0.11795 1.17451 0.81372 0.75908 0.40759 0.91597 0.89645 0.72169 -0.15327 -0.22553 0.16206 1.17443 0.81388 0.73267 0.69847 0.93376 0.89222 0.72346 0.21759 0.14313 0.02349 1.17420 0.81422 0.71923 0.74590 0.92890 0.93359 0.85993 0.22379 0.25874 0.14309 1.17427 0.81415 0.71856 0.66979 0.85997 0.89795 0.90774 0.05392 0.18135 0.21142 1.17422 0.81420 0.71909 0.74904 0.92777 0.94994 0.83636 0.23877 0.26400 0.14224 1.17469 0.81376 0.79318 0.38392 0.81334 0.86014 0.75779 0.10565 0.06630 0.07577 1.17423 0.81412 0.72206 0.66689 0.87777 0.89009 0.92157 0.09956 0.17158 0.22581 1.17440 0.81389 0.74644 0.65294 0.91527 0.91684 0.78427 0.13093 0.20489 0.25027 1.17465 0.81387 0.79307 0.35521 0.84436 0.92437 0.68889 0.03794 0.03896 0.15105 1.17420 0.81423 0.72640 0.72353 0.93126 0.88267 0.92247 0.22412 0.16551 0.23610 0.51627 0.27357 0.51506 0.19434 0.50712 0.26613 0.51565 0.25075 0.51662 0.26787 0.51524 0.23984 0.50743 0.26292 0.51023 0.23908 0.51215 0.23239 0.51204 0.26699 0.51009 0.22181 0.51575 0.27221 0.51747 0.24944 0.51139 0.23838 0.51022 0.25667 0.51335 0.25176 0.51403 0.28381 0.51068 0.22035 0.50990 0.24433 0.50747 0.22286 0.51271 0.27283 0.50814 0.24141 0.50695 0.25453 0.51045 0.23217 0.48732 0.16322 0.50224 0.25372 0.50797 0.24313 0.50539 0.23597 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 O 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 -0.193100 -0.441720 -0.207665 -0.226995 -0.085486 0.320808 -0.164430 -0.259019 -0.203125 0.221642 -0.558417 -0.658978 -0.514960 -0.479357 0.145499 0.527739 -0.353101 -0.801587 -0.489121 -0.815630 0.155468 -0.563678 -0.590133 0.177635 -0.800487 0.210168 0.290598 0.226746 0.233604 0.215504 0.244915 0.229649 0.250692 0.255452 0.220969 0.268098 0.212041 0.233099 0.250230 0.233110 0.234888 0.202164 0.268968 0.245777 0.269669 0.214463 0.250444 0.238520 0.257377 0.349466 0.244045 0.248900 0.258641 0.00000 -9.24298030e-01 5.28892672e-01 -1.00708158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3493 1.3443 -2.5597 3.7254 -194.8840 -150.7641 -148.0949 10.3886 22.9670 1.5775 -30.3030 13.8169 16.4861 10.3886 22.9670 1.5775 -125.2531 17.9579 -6.3555 11.3774 -0.3815 3.3391 3.4162 2.6270 -20.1505 -5.6213 -12857.4120 -2228.8312 -807.1887 377.4979 793.5521 16.2029 2.7539 -8.0700 12.4352 -1821.5647 -1809.2218 -495.7208 13.1932 -16.1975 12.5106 0 -1116.463949 4.105E-9 2.913E-5 -22.529545,10.2725323,12.2570127,7.723673,17.0754135,1.1728473 C01 [X(C21H28O4)] -0.924298 0.5288927 -1.0070816 @ 0.000047643 -0.000069513 0.000053098 0.000015779 0.000003096 0.000009464 -0.000007372 0.000010284 0.000065497 0.000082062 -0.000015502 -0.000025621 0.000052781 0.000054121 -0.000016046 -0.000083655 0.000017526 -0.000055809 0.000006255 0.000001410 0.000039931 0.000002895 -0.000043810 0.000005428 0.000060883 -0.000088855 -0.000056797 -0.000020925 0.000000854 -0.000040744 -0.000032016 0.000009448 -0.000031143 -0.000055949 0.000041874 -0.000008250 -0.000002540 0.000004538 0.000006674 -0.000080191 0.000039419 0.000042666 0.000061689 0.000021175 -0.000038426 -0.000035691 0.000024210 0.000022623 0.000029060 -0.000004178 -0.000021628 0.000022892 0.000001969 0.000041425 -0.000070566 -0.000001733 0.000024046 0.000012482 0.000009629 0.000024303 -0.000014450 -0.000018496 0.000040041 0.000022171 -0.000030339 0.000010691 0.000033449 0.000020223 -0.000007529 -0.000017255 0.000009575 -0.000022449 -0.000064276 0.000088420 -0.000021960 -0.000001496 -0.000026540 0.000010900 -0.000004943 0.000006368 -0.000041818 0.000014324 0.000011760 0.000014373 0.000016990 0.000026293 0.000023476 -0.000005529 0.000013365 0.000015402 0.000022954 0.000018571 0.000011904 -0.000019646 -0.000025253 0.000010931 -0.000014066 -0.000003249 -0.000011061 0.000002151 -0.000006012 -0.000007792 0.000003366 -0.000001139 0.000001323 0.000036356 0.000011108 -0.000026144 0.000003194 0.000000846 -0.000036308 -0.000006248 -0.000002110 -0.000020732 -0.000023987 0.000002408 -0.000000897 0.000003085 0.000015002 -0.000002804 -0.000002561 0.000001399 -0.000003731 -0.000001103 -0.000015747 0.000001903 -0.000017315 -0.000008295 -0.000002795 -0.000004356 -0.000010171 -0.000003586 -0.000011645 -0.000010266 0.000009576 0.000002809 0.000009865 0.000007476 0.000002912 0.000003327 0.000018189 -0.000013273 -0.000020327 -0.000001537 0.000006044 -0.000016221 -0.000009506 -0.000026574 0.000002416 -0.000009870 0.000029778 -0.000025889 -0.000015757 0.000045615 -0.000041815 0.000012954 -0.000001991 0.000004963 0.000016446 316.2222999999998 AuxInfo=1/0/N:25,20,18,14,11,22,19,23,13,12,21,24,7,9,5,16,17,15,8,10,6,3,4,2,1/CRV:8.3,11.3,12.3,16.3,18.3,22.1,23.1,25.1/rA:53O1OO1O1CCCCCCCCCCC3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8;s5;s6;s7;s9s11;s1s8s12;s10;s2s13s16;s6;s10;s10;s3s9;s19;s16;s4s22s23;s21;s5;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222800 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,18,14,11,22,19,23,13,12,21,24,7,9,5,16,17,15,8,10,6,3,4,2,1/CRV:8.3,11.3,12.3,16.3,18.3,22.1,23.1,25.1/rA:53O1OO1O1CCCCCCCCCCC3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8;s5;s6;s7;s9s11;s1s8s12;s10;s2s13s16;s6;s10;s10;s3s9;s19;s16;s4s22s23;s21;s5;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32638.inp" -scrdir="/scratch/" chk=000222800-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 000222800 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000107 0.000034 0.036827 0.006199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.185907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.2718903653 306 712 306 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H28O4 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 0 316.2222999999998 AuxInfo=1/0/N:25,20,18,14,11,22,19,23,13,12,21,24,7,9,5,16,17,15,8,10,6,3,4,2,1/CRV:8.3,11.3,12.3,16.3,18.3,22.1,23.1,25.1/rA:53O1OO1O1CCCCCCCCCCC3C3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8;s5;s6;s7;s9s11;s1s8s12;s10;s2s13s16;s6;s10;s10;s3s9;s19;s16;s4s22s23;s21;s5;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5079734 0.1234665 0.1094878 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= 21321 NPrTT= 107562 LenC2= 18623 LenP2D= 58694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.25D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.90051639609 -1116.08514043222 -0.184624036132 -1116.23171185303 -0.146571420810 -1115.09945615648 1.132255696559 -1116.35822468932 -1.258768532843 -1116.43399674939 -0.075772060070 -1116.46096324099 -0.026966491604 -1116.46343682782 -0.002473586832 -1116.46356516190 -0.000128334079 -1116.46358766354 -0.000022501637 -1116.46395805328 -0.000370389742 -1116.46396649875 -0.000008445464 -1116.46396147330 0.000005025450 -1116.46396726153 -0.000005788230 -1116.46396746899 -0.000000207463 -1116.46396747197 -0.000000002979 -1116.46396747286 -0.000000000891 -1116.46396747299 -0.000000000131 -1116.46396747294 0.000000000049 -1116.46396747 19 1.110878047302e+03 -7.329905890709e+03 2.738291985569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.28D+02 1.23D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.97D+02 3.40D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 4.12D-01 6.62D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.71D-04 7.62D-04. 86 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.46D-08 6.81D-06. 4 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 9.67D-13 8.58D-08. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.47D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.223 -7.789 213.239 -10.863 -0.377 176.408 477.112 -34.574 371.953 -52.009 2.611 355.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12013.800S Mon Dec 4 07:43:44 2017 -18.77699 -18.76987 -18.76171 -18.74989 -10.00348 -9.99597 -9.98445 -9.97182 -9.94078 -9.93937 -9.93931 -9.93186 -9.92291 -9.92165 -9.91790 -9.91778 -9.91733 -9.91208 -9.90760 -9.90373 -9.90282 -9.90102 -9.90098 -9.89179 -9.88634 -0.96647 -0.95693 -0.94228 -0.94126 -0.80889 -0.79023 -0.74593 -0.72600 -0.71191 -0.69932 -0.68649 -0.66954 -0.65462 -0.64065 -0.62277 -0.60856 -0.58494 -0.56350 -0.54972 -0.53907 -0.51679 -0.50378 -0.48846 -0.47118 -0.45873 -0.45730 -0.44873 -0.44610 -0.43303 -0.42763 -0.42247 -0.42121 -0.40763 -0.39847 -0.39232 -0.38783 -0.38734 -0.38342 -0.37741 -0.36969 -0.36643 -0.36573 -0.36309 -0.35628 -0.35030 -0.34604 -0.34458 -0.33776 -0.32930 -0.32809 -0.32416 -0.32047 -0.31508 -0.31024 -0.30958 -0.30562 -0.30029 -0.29913 -0.29154 -0.28874 -0.28432 -0.27408 -0.27066 -0.24597 -0.23555 -0.21026 -0.20513 -0.19446 -0.10200 -0.08307 -0.07275 0.00519 0.03215 0.05347 0.06441 0.06860 0.07030 0.07965 0.08160 0.08718 0.09569 0.09589 0.09970 0.10738 0.10914 0.11468 0.11497 0.11740 0.12101 0.12423 0.12998 0.13316 0.13436 0.13793 0.13966 0.14462 0.15024 0.15485 0.15999 0.16153 0.16456 0.16685 0.17690 0.18020 0.18353 0.18522 0.18862 0.19424 0.19893 0.20234 0.20408 0.21069 0.21423 0.21598 0.22378 0.22801 0.23147 0.23881 0.24124 0.24482 0.25086 0.25244 0.26147 0.26677 0.27103 0.27838 0.27894 0.28539 0.29567 0.30173 0.30239 0.30578 0.31310 0.31766 0.32429 0.33371 0.34025 0.34297 0.35058 0.35336 0.36033 0.36313 0.36849 0.37703 0.38242 0.39373 0.39782 0.40044 0.40674 0.41339 0.41534 0.41951 0.42689 0.43523 0.44150 0.44693 0.44767 0.45698 0.46727 0.47058 0.47505 0.48542 0.49219 0.49570 0.50238 0.51093 0.51314 0.52316 0.52472 0.53533 0.54468 0.55196 0.55692 0.56334 0.57336 0.58178 0.58966 0.60099 0.60593 0.61545 0.62378 0.63239 0.65339 0.66174 0.67285 0.68777 0.70802 0.74026 0.75020 0.76356 0.78175 0.78329 0.79772 0.79970 0.82006 0.83041 0.84172 0.85162 0.86026 0.86472 0.86612 0.88224 0.89299 0.89771 0.90788 0.92466 0.93362 0.94611 0.95262 0.95585 0.96698 0.97833 0.99951 1.00353 1.01310 1.03217 1.04064 1.04729 1.05964 1.06939 1.07406 1.07942 1.09183 1.09631 1.09881 1.10260 1.13405 1.14127 1.15637 1.17068 1.18239 1.18741 1.20395 1.21795 1.22303 1.23678 1.24451 1.25610 1.26841 1.29349 1.31022 1.31646 1.33555 1.34665 1.36094 1.37846 1.42861 1.44367 1.47120 1.54367 1.56789 1.64108 1.70099 1.70934 1.71647 1.77374 22.35585 22.44751 22.49004 22.52867 22.55262 22.58336 22.59878 22.60517 22.61445 22.62810 22.64351 22.65402 22.66696 22.67366 22.67872 22.68468 22.71376 22.72259 22.73851 22.74874 22.79089 41.50016 41.54320 41.55500 41.55881 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 O 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 -0.193098 -0.441714 -0.207663 -0.226999 -0.085490 0.320803 -0.164393 -0.259121 -0.203165 0.221671 -0.558386 -0.659031 -0.514984 -0.479358 0.145534 0.527671 -0.353096 -0.801582 -0.489115 -0.815599 0.155473 -0.563658 -0.590127 0.177638 -0.800476 0.210169 0.290608 0.226772 0.233604 0.215503 0.244914 0.229661 0.250699 0.255461 0.220983 0.268097 0.212044 0.233098 0.250235 0.233110 0.234894 0.202165 0.268968 0.245772 0.269669 0.214460 0.250440 0.238513 0.257380 0.349465 0.244044 0.248898 0.258640 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 O C C C C C C C C C C C C C C C C C C C C C -0.193098 -0.092249 -0.207663 -0.226999 0.124679 0.320803 0.126215 -0.032349 0.030439 0.221671 -0.097969 -0.178671 -0.038541 0.000783 0.145534 0.527671 -0.119999 -0.083343 -0.017982 -0.085699 0.155473 -0.074705 -0.332747 0.177638 -0.048894 0.00000 -9.32380452e-01 5.20622825e-01 -1.00398441e+00 3.00223004e+02 -7.78862323e+00 2.13239244e+02 -1.08630210e+01 -3.76755385e-01 1.76408114e+02 -1.6667 -0.0001 0.0002 0.0009 8.0457 10.0602 29.9217 40.4243 61.4409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8521 40.3753 61.4266 65.8418 87.1283 92.6140 111.4037 117.1502 142.0928 154.5040 162.0121 177.2587 200.5162 217.2567 225.7336 239.2383 253.4465 259.1303 265.1443 271.5061 280.5184 296.7527 324.0708 330.1994 345.8260 356.1778 361.4266 372.9999 389.4649 410.6690 446.0576 458.8488 482.8869 491.1186 502.0743 552.3517 558.0946 576.0237 588.0087 611.7480 618.2724 634.8109 669.0921 690.9563 718.9304 731.2362 748.7908 784.6885 799.1177 824.0002 834.9811 847.1946 887.9239 898.9163 908.8045 910.6670 920.4902 936.3127 939.0748 950.6091 955.7861 967.9970 979.1508 996.9965 1005.3932 1021.1365 1030.1124 1036.2469 1043.4808 1050.6221 1064.8744 1084.9389 1093.3470 1104.6542 1115.9920 1128.6056 1137.0945 1145.7744 1162.0949 1174.9864 1183.8770 1188.7277 1193.1778 1203.5796 1211.6943 1220.0858 1227.3333 1235.6129 1239.0239 1265.3883 1266.1864 1275.1519 1276.8185 1288.5116 1291.4573 1295.9962 1309.5830 1321.1628 1326.3555 1327.9241 1336.3273 1342.9672 1347.5955 1349.3463 1364.6985 1369.0430 1374.4022 1385.8906 1412.9294 1440.4050 1441.3206 1445.3820 1445.7571 1453.7381 1468.5501 1475.3156 1481.3382 1484.1546 1486.6404 1494.3770 1495.3359 1585.2630 1616.7761 1619.9385 1625.2292 2899.4749 2907.7235 2963.3563 2963.3641 2969.9334 2971.5424 2978.4804 2981.5113 2982.0292 2991.5991 2995.7254 2999.4955 3016.5920 3020.3589 3054.0808 3056.3629 3058.9416 3061.4845 3062.3556 3075.2500 3080.1377 3080.8791 3085.6681 3099.7651 3105.6365 3114.3227 3120.2422 3553.5397 7.1513 4.3684 5.2921 3.7103 3.2092 4.9398 4.9968 1.0588 3.3629 3.5467 3.8845 4.0012 3.1907 2.4577 2.2391 1.5708 2.1704 1.8329 2.8143 2.9862 3.0334 3.0342 3.1736 3.3530 1.3551 2.8522 2.7581 2.7186 2.7515 3.6776 3.0239 2.5834 3.4749 4.3680 3.6481 2.9052 3.3861 3.5574 3.4883 3.0667 3.7167 4.4892 2.6075 3.8345 3.7840 3.1560 2.6728 2.7793 2.8781 3.0466 1.7697 2.1961 2.2746 1.5453 2.5573 2.8138 3.0151 2.1095 2.0855 1.8895 1.7796 2.0364 2.0117 2.3070 2.1553 2.3063 1.8699 1.9115 2.0820 2.4064 2.9281 1.7726 1.9163 2.2610 2.5930 1.6626 1.9545 2.1550 1.7287 1.6204 1.6251 1.9248 2.0110 1.5690 1.6737 1.3756 1.7566 1.4099 1.5220 1.3448 1.4999 1.9853 1.4110 1.5350 1.5592 1.4932 1.4384 1.4786 1.3828 1.4440 1.6063 1.5286 1.5241 1.6070 1.5064 1.2529 1.4878 1.2449 1.1870 1.0773 1.0831 1.0874 1.0764 1.0600 1.0642 1.0799 1.0668 1.0626 1.0585 1.0807 1.0578 10.3027 9.0273 7.6215 7.4330 1.0792 1.0809 1.0687 1.0733 1.0695 1.0784 1.0414 1.0643 1.0706 1.0384 1.0358 1.0603 1.0632 1.0824 1.1010 1.0988 1.0975 1.0946 1.0945 1.0985 1.0938 1.1038 1.0973 1.0986 1.0909 1.1009 1.1005 1.0663 0.0038 0.0042 0.0118 0.0095 0.0144 0.0250 0.0365 0.0086 0.0400 0.0499 0.0601 0.0741 0.0756 0.0683 0.0672 0.0530 0.0821 0.0725 0.1166 0.1297 0.1406 0.1574 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