Gaussian 09 GINC-KIMIK2032 CBGUSER 000189665 EM64L-G09RevD.01 24-Oct-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 296.2341999999998 0 1 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2744.inp" -scrdir="/scratch/" chk=000189665.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 000189665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 16 23 23 4 6 9 14 5 8 25 11 16 17 7 18 10 13 26 10 27 28 12 29 30 31 32 12 33 34 35 36 15 37 38 39 40 41 19 20 21 42 43 44 45 46 19 47 48 49 50 51 52 22 53 54 55 24 56 57 58 1.4634 1.3747 1.21 1.5629 1.5361 1.5521 1.5389 1.5609 1.5407 1.1246 1.5476 1.5445 1.5435 1.5137 1.3404 1.5408 1.5414 1.1225 1.5365 1.1059 1.1075 1.5297 1.1066 1.107 1.1054 1.1073 1.5291 1.107 1.1062 1.1065 1.1115 1.5485 1.1045 1.1059 1.094 1.1012 1.0955 1.552 1.5401 1.52 1.1024 1.1122 1.0937 1.0978 1.0947 1.4976 1.09 1.1108 1.1076 1.0943 1.0954 1.0952 1.3311 1.0924 1.0798 1.0796 1.49 1.1014 1.1013 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 11 11 16 3 3 7 6 6 6 10 10 13 4 4 4 10 10 27 3 3 3 12 12 29 7 7 7 8 8 31 5 5 5 12 12 33 9 9 9 11 11 35 7 7 7 15 15 37 3 3 3 39 39 40 13 13 13 19 19 20 1 1 1 5 5 42 5 5 5 44 44 45 6 6 19 15 15 15 18 18 48 15 15 15 50 50 51 15 15 22 21 21 54 1 1 2 23 23 23 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 6 9 14 9 14 14 5 8 25 8 25 25 11 16 17 16 17 17 7 18 18 10 13 26 13 26 26 10 27 28 27 28 28 12 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 19 20 21 20 21 21 5 42 43 42 43 43 44 45 46 45 46 46 19 47 47 18 48 49 48 49 49 50 51 52 51 52 52 22 53 53 54 55 55 2 24 24 56 57 58 57 58 58 117.9276 108.5288 108.8239 113.6581 109.1299 106.7593 109.8426 115.7847 111.0493 105.2555 112.2582 104.5692 107.0777 109.4326 111.2498 109.5723 110.6318 107.908 107.971 116.5278 121.7606 121.7116 110.7112 112.3722 107.1849 109.8353 108.7042 107.8943 112.7577 110.4724 108.9782 109.0792 109.5938 105.7163 112.7353 109.7686 109.2163 109.3923 109.7185 105.7728 112.54 109.6729 109.1528 109.8038 109.62 105.8281 112.4787 109.3554 109.5062 109.5486 110.0822 105.6388 111.0131 109.7847 110.6358 109.858 110.0451 105.3541 111.6098 109.7316 110.0252 109.9751 109.0315 106.326 111.668 111.609 111.1626 108.1214 107.1489 106.891 108.4175 109.7769 109.525 108.8164 109.9945 110.2803 109.2595 102.4236 109.511 112.752 112.1078 110.3236 111.9719 110.3499 112.0153 107.8012 107.4713 106.9986 124.5784 121.5357 113.8715 113.4913 109.4708 109.7699 108.19 110.1758 105.4137 111.7562 111.0872 111.5401 107.7287 107.3403 107.1593 124.7728 114.2813 120.9321 123.0547 124.0218 112.9235 122.4082 108.9074 128.6804 112.4519 110.667 110.6753 107.8754 107.8883 107.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 16 16 6 6 6 9 9 9 14 14 14 4 4 9 9 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 16 16 16 17 17 17 4 4 4 11 11 11 17 17 17 4 4 4 11 11 11 16 16 16 3 3 3 18 18 18 3 3 7 7 6 6 6 13 13 13 26 26 26 6 6 6 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 19 19 20 20 6 6 6 47 47 47 15 15 53 53 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 16 16 16 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 5 42 43 2 24 5 8 25 5 8 25 5 8 25 7 18 7 18 7 18 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 11 16 17 11 16 17 11 16 17 10 27 28 10 27 28 10 27 28 12 33 34 12 33 34 12 33 34 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 10 13 26 10 13 26 19 47 19 47 8 31 32 8 31 32 8 31 32 15 37 38 15 37 38 15 37 38 7 31 32 7 31 32 7 31 32 11 35 36 11 35 36 11 35 36 9 35 36 9 35 36 9 35 36 19 20 21 19 20 21 19 20 21 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 22 53 22 53 22 53 15 48 49 15 48 49 54 55 54 55 56 57 58 56 57 58 108.9001 -131.3335 -14.2445 1.6483 -179.0292 169.3215 -61.1353 54.4035 50.6747 -179.7821 -64.2434 -72.0681 57.4751 173.0138 17.8396 -162.1122 136.2931 -43.6588 -105.043 75.0052 -53.1928 -175.4116 69.0471 -171.4614 66.3198 -49.2216 71.8179 -50.4009 -165.9422 -58.3803 62.7748 -177.9858 61.2407 -177.6043 -58.3648 179.4388 -59.4062 59.8333 -50.7836 71.7706 -168.9148 -179.7393 -57.1851 62.1294 64.5244 -172.9214 -53.6068 44.1536 -78.189 166.08 175.5397 53.1972 -62.5338 -70.2508 167.4067 51.6757 52.9462 -69.0028 175.6847 -69.9758 168.0752 52.7626 172.1111 50.1621 -65.1505 -179.5849 67.2332 -57.9977 -57.7248 -170.9067 63.8624 60.1498 -53.0321 -178.263 62.3752 -177.5422 -58.4444 -56.7008 63.3817 -177.5205 -176.3118 -56.2293 62.8685 39.4578 162.6817 -78.953 -140.5904 -17.3664 100.9989 -178.046 0.4893 2.0047 -179.4601 -57.2905 -179.8341 64.6474 178.0311 55.4876 -60.0309 60.1927 -62.3508 -177.8693 46.9282 169.0985 -74.2489 170.6416 -67.1881 49.4644 -71.0182 51.1521 167.8047 14.6338 137.1037 -107.039 137.7557 -99.7744 16.0829 -106.9445 15.5253 131.3827 58.2432 179.9044 -64.237 -179.3264 -57.6653 58.1934 -63.7136 57.9475 173.8062 -57.8895 -179.5078 64.9324 63.9499 -57.6684 -173.2282 179.6965 58.0782 -57.4816 -60.24 -178.9901 59.7905 177.7299 58.9798 -62.2396 61.5131 -57.237 -178.4564 43.9055 -77.0711 167.6743 163.261 42.2844 -72.9701 -75.8315 163.192 47.9374 61.1868 -178.4627 -58.9804 -57.3171 63.0334 -177.4843 -178.049 -57.6985 61.7838 74.1921 -104.4568 -166.7467 14.6044 -46.7228 134.6283 -16.2159 105.4781 -139.7633 165.1493 -73.1567 41.6019 -179.3346 0.7671 -0.7704 179.3313 -0.8582 -121.5781 119.884 178.4091 57.6892 -60.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 19703 LenP2D= 61411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.38D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00196 0.00235 0.00280 0.00290 0.00297 0.00448 0.00482 0.00524 0.00592 0.00833 0.00893 0.00988 0.01014 0.01071 0.01619 0.01631 0.01939 0.01970 0.02179 0.02636 0.02736 0.02988 0.03012 0.03191 0.03198 0.03379 0.03846 0.04018 0.04249 0.04317 0.04485 0.04604 0.04655 0.04718 0.04744 0.04786 0.04799 0.04877 0.04899 0.05048 0.05172 0.05237 0.05328 0.05339 0.05363 0.05455 0.05510 0.05535 0.05536 0.05581 0.05607 0.05990 0.06080 0.06441 0.06668 0.07028 0.07371 0.07594 0.07650 0.07766 0.07928 0.08063 0.08222 0.08297 0.08413 0.08455 0.08486 0.08515 0.08953 0.09584 0.10648 0.11378 0.11678 0.11839 0.12943 0.13574 0.13703 0.13919 0.14632 0.15045 0.15622 0.15766 0.15913 0.15982 0.15999 0.16000 0.16000 0.16000 0.16004 0.16012 0.16018 0.16033 0.16052 0.16080 0.16173 0.16477 0.16623 0.17090 0.17990 0.19403 0.20070 0.21812 0.22817 0.23080 0.23473 0.24192 0.25046 0.25632 0.25697 0.26260 0.26705 0.26826 0.27279 0.27366 0.27503 0.27805 0.28264 0.28445 0.28562 0.28686 0.28751 0.29205 0.29349 0.29537 0.29920 0.31114 0.31143 0.31421 0.32118 0.32496 0.32564 0.32678 0.32843 0.32874 0.32903 0.32915 0.32935 0.32967 0.32987 0.33042 0.33081 0.33116 0.33145 0.33208 0.33450 0.33528 0.33540 0.33580 0.33641 0.33943 0.34061 0.34164 0.34202 0.34259 0.34310 0.34361 0.34400 0.34531 0.34719 0.34917 0.36046 0.36304 0.37589 0.49827 0.54961 0.59411 0.92990 RFO step: Lambda=-3.46736505D-07. 1 2 3 0.00184570 0.00000196 0.00000000 0.00000082 0.00000007 0.00000007 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 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 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 2.83128 2.64213 2.36932 2.98514 2.95045 2.95590 2.95295 2.99150 2.94315 2.10425 2.94459 2.93192 2.94129 2.89271 2.57382 2.92831 2.91889 2.10175 2.94200 2.09045 2.08908 2.91455 2.09198 2.09713 2.09270 2.09378 2.91194 2.09835 2.09204 2.09331 2.09128 2.95346 2.09366 2.09888 2.08731 2.08591 2.08674 2.95472 2.91850 2.88750 2.08310 2.07828 2.09051 2.08661 2.08791 2.86902 2.07808 2.10179 2.09609 2.09002 2.09008 2.08965 2.56290 2.08109 2.07184 2.07107 2.86188 2.07724 2.08556 2.08644 2.04934 1.87335 1.90036 1.98843 1.91110 1.88561 1.90387 2.04938 1.94953 1.81447 1.97874 1.78801 1.85633 1.90186 1.95147 1.90677 1.93605 1.88096 1.88519 2.05418 2.12197 2.10611 1.90326 1.95861 1.90204 1.93808 1.87588 1.88377 1.96751 1.93398 1.89438 1.90159 1.90854 1.85429 1.98103 1.91052 1.89209 1.91529 1.90152 1.85929 1.95714 1.91321 1.88300 1.92179 1.92889 1.85675 1.98778 1.87906 1.90742 1.89616 1.93392 1.85388 1.93087 1.90569 1.94291 1.90922 1.92400 1.84916 1.98912 1.90961 1.89730 1.91055 1.88231 1.87118 1.95717 1.96189 1.90739 1.88821 1.87339 1.87181 1.86864 1.90742 1.91759 1.91749 1.89035 1.96009 1.92848 1.81338 1.88002 1.93654 1.97733 1.92025 1.92943 1.92273 1.95919 1.88930 1.88717 1.87373 2.18834 2.08371 2.01105 1.98669 1.89640 1.91077 1.90616 1.91389 1.84446 1.92414 1.94330 1.94640 1.88453 1.87747 1.88553 2.22267 1.99752 2.06273 2.11290 2.14007 2.03020 2.16063 1.93364 2.18891 1.94392 1.90712 1.90863 1.91753 1.91497 1.87016 1.98745 -2.21764 -0.18083 -0.00698 3.13062 2.90203 -1.05234 0.94235 0.83479 -3.11958 -1.12489 -1.29438 1.03444 3.02913 0.31363 -2.87390 2.37391 -0.81363 -1.83775 1.25791 -0.90335 -3.04971 1.21191 -2.94670 1.19012 -0.83145 1.27630 -0.87006 -2.89163 -0.83253 1.29949 -2.90762 1.24729 -2.90388 -0.82780 -2.95976 -0.82775 1.24833 -0.82957 1.31687 -2.88048 3.13778 -0.99897 1.08686 1.14495 -2.99180 -0.90597 0.72624 -1.41016 2.84321 3.08930 0.95290 -1.07691 -1.24241 2.90437 0.87456 0.89372 -1.20987 3.06688 -1.26192 2.91767 0.91124 2.96091 0.85731 -1.14912 3.10087 1.09912 -1.07096 -1.05542 -3.05717 1.05593 1.00237 -0.99938 3.11373 0.91876 3.00613 -1.18999 -1.14527 0.94210 3.02916 3.04508 -1.15073 0.93633 0.70013 2.85497 -1.34280 -2.39596 -0.24112 1.84429 -3.12008 0.00625 -0.02578 3.10055 -1.05050 3.09257 1.07759 3.06569 0.92557 -1.08941 1.00897 -1.13115 3.13706 0.80081 2.94603 -1.29898 2.93601 -1.20196 0.83622 -1.29525 0.84996 2.88814 0.33393 2.46918 -1.76774 2.48842 -1.65952 0.38675 -1.77497 0.36028 2.40654 1.01194 3.11401 -1.13369 -3.12751 -1.02543 1.01004 -1.09802 1.00406 3.03953 -1.00914 -3.10910 1.14744 1.08485 -1.01512 -3.04176 3.11517 1.01521 -1.01143 -1.04848 -3.12448 1.00071 3.09000 1.01400 -1.14400 1.05970 -1.01631 3.10889 0.74538 -1.38265 2.89411 2.81487 0.68684 -1.31958 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-0.00140 -0.00147 -0.00135 -0.00141 -0.00147 -0.00025 -0.00035 -0.00042 -0.00017 -0.00027 -0.00034 -0.00025 -0.00035 -0.00042 0.00016 0.00027 0.00032 0.00025 0.00036 0.00041 0.00031 0.00042 0.00047 -0.00081 -0.00084 -0.00088 -0.00060 -0.00064 -0.00067 -0.00072 -0.00075 -0.00079 0.00068 0.00062 0.00056 0.00071 0.00066 0.00060 0.00087 0.00081 0.00076 0.00115 0.00127 0.00123 0.00123 0.00135 0.00131 0.00107 0.00119 0.00115 -0.00307 -0.00189 -0.00326 -0.00209 -0.00310 -0.00193 -0.00015 -0.00015 -0.00007 -0.00009 -0.00008 0.00000 0.00121 0.00062 -0.00001 -0.00059 -0.00073 -0.00076 -0.00074 -0.00017 -0.00021 -0.00018 2.83118 2.64217 2.36929 2.98510 2.95034 2.95592 2.95310 2.99147 2.94301 2.10426 2.94453 2.93174 2.94135 2.89264 2.57386 2.92834 2.91886 2.10175 2.94206 2.09044 2.08908 2.91457 2.09201 2.09711 2.09272 2.09383 2.91188 2.09835 2.09209 2.09329 2.09137 2.95336 2.09364 2.09890 2.08734 2.08593 2.08673 2.95463 2.91861 2.88746 2.08310 2.07822 2.09054 2.08661 2.08792 2.86899 2.07811 2.10178 2.09610 2.09006 2.09008 2.08965 2.56293 2.08114 2.07186 2.07105 2.86184 2.07724 2.08557 2.08645 2.04930 1.87324 1.90050 1.98848 1.91101 1.88549 1.90399 2.04954 1.94949 1.81432 1.97888 1.78799 1.85615 1.90205 1.95150 1.90681 1.93582 1.88078 1.88533 2.05418 2.12194 2.10612 1.90349 1.95852 1.90192 1.93794 1.87611 1.88367 1.96734 1.93409 1.89442 1.90142 1.90878 1.85425 1.98118 1.91050 1.89208 1.91529 1.90140 1.85928 1.95734 1.91304 1.88309 1.92182 1.92872 1.85677 1.98780 1.87906 1.90735 1.89627 1.93382 1.85392 1.93097 1.90559 1.94295 1.90915 1.92405 1.84912 1.98883 1.90963 1.89745 1.91050 1.88241 1.87125 1.95725 1.96181 1.90737 1.88822 1.87335 1.87186 1.86850 1.90749 1.91746 1.91755 1.89041 1.96016 1.92822 1.81377 1.87993 1.93666 1.97710 1.92035 1.92946 1.92273 1.95923 1.88930 1.88718 1.87364 2.18828 2.08366 2.01115 1.98649 1.89644 1.91081 1.90628 1.91389 1.84447 1.92418 1.94311 1.94654 1.88470 1.87731 1.88553 2.22268 1.99754 2.06272 2.11279 2.14008 2.03030 2.16068 1.93356 2.18894 1.94391 1.90711 1.90863 1.91757 1.91496 1.87016 1.98584 -2.21902 -0.18195 -0.00794 3.13021 2.90123 -1.05280 0.94158 0.83408 -3.11995 -1.12557 -1.29539 1.03377 3.02815 0.31357 -2.87431 2.37391 -0.81397 -1.83772 1.25758 -0.90281 -3.04927 1.21238 -2.94607 1.19066 -0.83088 1.27707 -0.86938 -2.89092 -0.83176 1.30027 -2.90684 1.24786 -2.90329 -0.82721 -2.95930 -0.82727 1.24881 -0.82902 1.31728 -2.87986 3.13806 -0.99883 1.08722 1.14538 -2.99150 -0.90545 0.72732 -1.40882 2.84452 3.09073 0.95459 -1.07526 -1.24103 2.90601 0.87616 0.89345 -1.21030 3.06643 -1.26221 2.91723 0.91078 2.96069 0.85694 -1.14951 3.10241 1.10026 -1.06987 -1.05377 -3.05592 1.05713 1.00376 -0.99839 3.11466 0.91852 3.00592 -1.19030 -1.14566 0.94174 3.02871 3.04499 -1.15080 0.93617 0.69998 2.85476 -1.34329 -2.39576 -0.24099 1.84416 -3.11998 0.00628 -0.02604 3.10022 -1.04969 3.09332 1.07837 3.06654 0.92636 -1.08859 1.00988 -1.13029 3.13794 0.80116 2.94614 -1.29869 2.93650 -1.20171 0.83665 -1.29462 0.85035 2.88871 0.33269 2.46788 -1.76911 2.48708 -1.66092 0.38528 -1.77632 0.35887 2.40507 1.01169 3.11367 -1.13412 -3.12768 -1.02570 1.00970 -1.09827 1.00371 3.03911 -1.00898 -3.10883 1.14776 1.08509 -1.01476 -3.04135 3.11548 1.01563 -1.01096 -1.04928 -3.12532 0.99983 3.08940 1.01336 -1.14467 1.05899 -1.01705 3.10810 0.74606 -1.38202 2.89468 2.81559 0.68750 -1.31898 -1.32072 2.83438 0.82789 0.99201 3.08337 -1.09231 -1.05332 1.03804 -3.13764 3.12461 -1.06722 1.04029 2.00034 -1.16559 -2.24743 0.86982 -0.12659 2.99066 -0.25339 1.86924 -2.40033 2.90297 -1.25758 0.75604 3.12909 -0.00744 0.01264 -3.12389 -0.03739 -2.15912 2.08209 3.10069 0.97896 -1.06302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000019 0.009672 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.792220e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 16 23 23 4 6 9 14 5 8 25 11 16 17 7 18 10 13 26 10 27 28 12 29 30 31 32 12 33 34 35 36 15 37 38 39 40 41 19 20 21 42 43 44 45 46 19 47 48 49 50 51 52 22 53 54 55 24 56 57 58 1.4982 1.3982 1.2538 1.5797 1.5613 1.5642 1.5626 1.583 1.5575 1.1135 1.5582 1.5515 1.5565 1.5308 1.362 1.5496 1.5446 1.1122 1.5568 1.1062 1.1055 1.5423 1.107 1.1098 1.1074 1.108 1.5409 1.1104 1.1071 1.1077 1.1067 1.5629 1.1079 1.1107 1.1046 1.1038 1.1043 1.5636 1.5444 1.528 1.1023 1.0998 1.1063 1.1042 1.1049 1.5182 1.0997 1.1122 1.1092 1.106 1.106 1.1058 1.3562 1.1013 1.0964 1.096 1.5144 1.0992 1.1036 1.1041 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 11 11 16 3 3 7 6 6 6 10 10 13 4 4 4 10 10 27 3 3 3 12 12 29 7 7 7 8 8 31 5 5 5 12 12 33 9 9 9 11 11 35 7 7 7 15 15 37 3 3 3 39 39 40 13 13 13 19 19 20 1 1 1 5 5 42 5 5 5 44 44 45 6 6 19 15 15 15 18 18 48 15 15 15 50 50 51 15 15 22 21 21 54 1 1 2 23 23 23 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 6 9 14 9 14 14 5 8 25 8 25 25 11 16 17 16 17 17 7 18 18 10 13 26 13 26 26 10 27 28 27 28 28 12 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 19 20 21 20 21 21 5 42 43 42 43 43 44 45 46 45 46 46 19 47 47 18 48 49 48 49 49 50 51 52 51 52 52 22 53 53 54 55 55 2 24 24 56 57 58 57 58 58 117.4184 107.3349 108.8824 113.9288 109.4979 108.0377 109.0837 117.4206 111.6997 103.9613 113.3737 102.4451 106.3598 108.9684 111.8109 109.25 110.9277 107.7712 108.0136 117.6958 121.5798 120.6714 109.0485 112.2201 108.9791 111.0438 107.48 107.9321 112.7299 110.809 108.5399 108.953 109.3516 106.243 113.5048 109.4647 108.4087 109.7379 108.949 106.5297 112.1356 109.6186 107.8881 110.1105 110.5171 106.384 113.8913 107.6623 109.287 108.6417 110.8053 106.2194 110.6307 109.1879 111.3204 109.3902 110.2369 105.9488 113.9679 109.4127 108.7071 109.4664 107.8484 107.2107 112.1379 112.4079 109.2856 108.1864 107.3371 107.2471 107.0649 109.2873 109.8698 109.8638 108.3089 112.3051 110.4937 103.8989 107.717 110.9557 113.2926 110.0224 110.5481 110.1642 112.2536 108.2489 108.1268 107.3568 125.3825 119.3876 115.2246 113.8289 108.6557 109.4788 109.2147 109.658 105.6797 110.2452 111.3431 111.5206 107.9754 107.5709 108.033 127.3494 114.4495 118.1858 121.0603 122.6171 116.3218 123.7952 110.7893 125.4151 111.3782 109.2701 109.3566 109.8662 109.7195 107.1525 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 23 16 16 6 6 6 9 9 9 14 14 14 4 4 9 9 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 16 16 16 17 17 17 4 4 4 11 11 11 17 17 17 4 4 4 11 11 11 16 16 16 3 3 3 18 18 18 3 3 7 7 6 6 6 13 13 13 26 26 26 6 6 6 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 19 19 20 20 6 6 6 47 47 47 15 15 53 53 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 16 16 16 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 5 42 43 2 24 5 8 25 5 8 25 5 8 25 7 18 7 18 7 18 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 11 16 17 11 16 17 11 16 17 10 27 28 10 27 28 10 27 28 12 33 34 12 33 34 12 33 34 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 10 13 26 10 13 26 19 47 19 47 8 31 32 8 31 32 8 31 32 15 37 38 15 37 38 15 37 38 7 31 32 7 31 32 7 31 32 11 35 36 11 35 36 11 35 36 9 35 36 9 35 36 9 35 36 19 20 21 19 20 21 19 20 21 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 22 53 22 53 22 53 15 48 49 15 48 49 54 55 54 55 56 57 58 56 57 113.8725 -127.0616 -10.3609 -0.3997 179.3715 166.2741 -60.2944 53.9929 47.8301 -178.7385 -64.4512 -74.1626 59.2688 173.5562 17.9695 -164.6626 136.0147 -46.6173 -105.2952 72.0727 -51.7581 -174.7355 69.4372 -168.8337 68.1889 -47.6384 73.1268 -49.8506 -165.678 -47.7002 74.4552 -166.5942 71.4647 -166.3799 -47.4293 -169.5818 -47.4263 71.5243 -47.5306 75.4511 -165.0395 179.7813 -57.2369 62.2725 65.6007 -171.4175 -51.9081 41.6104 -80.7961 162.9042 177.0037 54.5971 -61.7026 -71.1851 166.4083 50.1087 51.2064 -69.3207 175.719 -72.3026 167.1704 52.21 169.6474 49.1203 -65.84 177.6669 62.9747 -61.3615 -60.4709 -175.1631 60.5006 57.4318 -57.2604 178.4033 52.6409 172.2387 -68.1816 -65.6193 53.9784 173.5582 174.4703 -65.932 53.6478 40.1146 163.5779 -76.9367 -137.2784 -13.8151 105.6702 -178.7673 0.3579 -1.4768 177.6483 -60.1889 177.1911 61.7415 175.6512 53.0313 -62.4184 57.8099 -64.8101 179.7403 45.8832 168.795 -74.426 168.221 -68.8671 47.9119 -74.2125 48.6993 165.4783 19.1328 141.4736 -101.284 142.5759 -95.0833 22.1592 -101.6984 20.6424 137.8848 57.98 178.4199 -64.9558 -179.193 -58.7531 57.8712 -62.9118 57.5281 174.1524 -57.8192 -178.1384 65.7436 62.1572 -58.162 -174.2799 178.4863 58.1672 -57.9508 -60.0732 -179.0197 57.3363 177.0442 58.0977 -65.5462 60.7165 -58.23 178.126 42.7074 -79.2198 165.8205 161.2803 39.3532 -75.6065 -75.7216 162.3513 47.3916 56.772 176.5914 -62.6549 -60.4218 59.3976 -179.8487 178.9653 -61.2153 59.5384 114.787 -66.6752 -128.5814 49.9564 -7.0751 171.4627 -14.5095 107.1081 -137.5248 166.3331 -72.0494 43.3178 179.2144 -0.4619 0.7246 -178.9517 -2.1006 -123.6646 119.3375 177.6661 56.1021 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6247040 0.1177734 0.1133241 -9.90437 -9.90338 -9.90148 -9.89473 -9.89248 -9.89177 -9.88525 -9.88525 -9.88417 -9.88316 -9.88247 -9.88024 -9.87929 -9.87601 -9.87564 -9.87275 -9.87208 -9.87054 -9.87043 -1.02430 -0.94216 -0.78709 -0.76449 -0.73354 -0.71369 -0.69886 -0.68544 -0.67646 -0.65757 -0.64752 -0.62525 -0.60871 -0.60369 -0.59992 -0.56024 -0.54657 -0.53683 -0.52604 -0.49604 -0.49240 -0.47269 -0.46237 -0.45234 -0.44709 -0.42935 -0.42839 -0.42290 -0.41266 -0.40531 -0.39951 -0.39366 -0.39095 -0.38305 -0.38093 -0.36925 -0.36434 -0.36326 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0.46190 0.46952 0.47820 0.48863 0.49025 0.50220 0.50251 0.51010 0.52107 0.52903 0.53333 0.53807 0.54919 0.55622 0.56503 0.57167 0.57980 0.58849 0.59375 0.60322 0.61436 0.61677 0.62577 0.63789 0.64552 0.65086 0.66300 0.67965 0.69007 0.70454 0.70969 0.72962 0.74957 0.77585 0.78060 0.78803 0.80672 0.83894 0.84107 0.85651 0.87868 0.88347 0.89418 0.90053 0.91147 0.91350 0.92556 0.94028 0.95956 0.96583 0.98103 0.98580 1.00277 1.00309 1.01274 1.02769 1.04022 1.04821 1.05558 1.06231 1.07328 1.07865 1.08457 1.10603 1.11498 1.12262 1.13323 1.14078 1.14830 1.15879 1.16755 1.17461 1.17721 1.19948 1.20340 1.21177 1.21520 1.22676 1.23157 1.25486 1.27171 1.27324 1.27797 1.29269 1.31242 1.33591 1.33769 1.35953 1.36803 1.38046 1.39904 1.40769 1.42249 1.46772 1.48875 1.49139 1.54113 1.54569 1.69454 1.70465 1.78588 22.38744 22.41626 22.48224 22.55298 22.59753 22.60322 22.61028 22.62039 22.64340 22.65463 22.67019 22.67777 22.68621 22.70386 22.71079 22.71690 22.73070 22.73767 22.74730 22.77572 22.79394 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.2464 -1.3635 0.7121 1.5578 -142.0044 -149.3385 -147.3889 2.6875 -6.2921 3.1322 4.2395 -3.0945 -1.1450 2.6875 -6.2921 3.1322 -142.4738 -18.5955 -7.2505 17.4232 -23.2818 11.7194 -2.3429 -7.2426 -0.5470 -20.9226 -10080.8942 -1528.6243 -1137.5074 114.6721 -24.6460 231.6996 65.6468 145.8429 66.3133 -2104.7779 -1989.0281 -458.6048 66.6301 20.7285 70.2723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6149697 0.1109683 0.1080089 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 291 291 291 291 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 19552 LenP2D= 60644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.93D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 289 289 290 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.17498189800 -1007.27972647974 -0.104744581741 -1007.62281313596 -0.343086656223 -1006.17339511186 1.449418024098 -1007.59920382713 -1.425808715263 -1007.77162645002 -0.172422622894 -1007.77230417269 -0.000677722669 -1007.77277750527 -0.000473332577 -1007.77282544893 -0.000047943662 -1007.77288022331 -0.000054774378 -1007.77288603645 -0.000005813140 -1007.77288353036 0.000002506084 -1007.77288717959 -0.000003649231 -1007.77288731533 -0.000000135736 -1007.77288731863 -0.000000003299 -1007.77288731894 -0.000000000308 -1007.77288731899 -0.000000000054 -1007.77288731901 -0.000000000024 -1007.77288732 18 1.003503185635e+03 -6.881876129884e+03 2.601705007025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69220280e-02 -5.36434861e-01 2.80151684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 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 1 1 -0.003578761 -0.016511140 0.007928002 0.018465652 0.054610055 -0.035315432 0.003461907 0.006058678 0.004907744 0.003546396 -0.000571665 0.005148476 0.001479770 -0.002987831 0.005593065 -0.009512695 -0.010952344 0.005872626 0.006956538 -0.007735485 0.002101912 -0.006138095 -0.008469081 0.001144427 0.000538256 0.005417604 -0.000269953 0.002594624 -0.003555738 -0.002959011 -0.005129523 0.002334212 0.000167624 -0.004577130 0.008210537 -0.003571835 -0.002014428 0.001110691 0.001488175 -0.008395140 0.002284516 -0.004603065 0.005836929 0.002012956 -0.008006582 0.003336571 0.000334601 -0.007475625 -0.004491174 -0.002147748 -0.000592885 0.009823155 0.012785926 -0.002932527 0.007159271 -0.001325472 -0.001961890 0.002027519 -0.001313687 0.001519879 -0.010778472 0.013041053 -0.014119978 0.008835638 -0.010489764 0.016957645 -0.019741233 -0.038585213 0.024989389 -0.018817511 -0.000071385 0.006540416 -0.004107642 0.000723764 -0.005504310 0.000538274 -0.001787632 -0.006316349 -0.000150880 0.000205199 0.000298187 0.000664607 0.001246248 -0.000846909 -0.000149275 -0.000080424 -0.000657421 0.000571813 -0.001622175 0.001704511 0.001880737 -0.000587535 0.000254286 0.002481803 0.001518644 -0.000288541 0.002312180 -0.001407967 0.000230622 -0.000696444 -0.000665892 0.001000890 0.000349328 0.000667295 0.001022814 0.001732542 -0.000009152 0.003599930 0.000993715 -0.001288337 0.002018344 -0.001681773 0.001288334 -0.002768327 0.000403973 -0.005379004 -0.004276483 0.003824467 0.003373159 -0.004879112 0.004382926 0.004619787 -0.000655710 0.005419286 0.000287455 -0.000035685 -0.007332657 -0.009846585 0.007390091 0.005433754 0.001942678 0.005967208 -0.004124735 0.000898689 0.001282397 0.000204790 -0.005778339 -0.002668667 -0.005727923 0.003873399 -0.000903907 0.002224206 -0.000282020 -0.000480226 0.000988850 0.000828010 0.001036527 -0.001774763 -0.000341836 -0.008013299 0.003565021 0.005518466 0.002113477 0.002525020 -0.005762368 0.002116356 -0.002445813 0.002936691 0.005770378 -0.002625863 0.003847881 0.011870854 0.006287174 -0.008096130 -0.008464351 0.003254918 0.000237099 -0.001253448 -0.000360991 0.002200717 -0.002244948 0.000251309 0.003237599 0.000030224 0.054610055 0.008137538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.79082384657 -1007.79084177621 -0.000017929640 -1007.79083994557 0.000001830643 -1007.79103648604 -0.000196540474 -1007.79104033242 -0.000003846385 -1007.79103640613 0.000003926296 -1007.79104320141 -0.000006795285 -1007.79104331047 -0.000000109057 -1007.79104331250 -0.000000002027 -1007.79104331301 -0.000000000515 -1007.79104331311 -0.000000000097 -1007.79104331 11 1.002408390836e+03 -6.803796166224e+03 2.563267917773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801670 -18.756967 -10.028718 -9.942001 -9.914416 -9.910902 -9.909623 -9.907284 -9.899735 -9.897567 -9.894652 -9.892772 -9.891297 -9.889145 -9.889074 -9.887187 -9.884161 -9.884026 -9.883800 -9.881273 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0.173057 0.173476 0.176063 0.180843 0.186686 0.187853 0.193396 0.194510 0.199694 0.203786 0.206764 0.210778 0.212598 0.216284 0.220111 0.224935 0.229069 0.232221 0.239390 0.241088 0.246458 0.251866 0.253638 0.256165 0.261003 0.263879 0.269518 0.272212 0.277508 0.281915 0.290630 0.296198 0.296938 0.305562 0.306746 0.313371 0.316763 0.322128 0.324520 0.333941 0.338065 0.342150 0.352875 0.357657 0.364720 0.374742 0.379823 0.385256 0.389295 0.394963 0.400794 0.404893 0.405617 0.414278 0.425604 0.430977 0.432276 0.435959 0.440970 0.447068 0.451453 0.458802 0.466986 0.469807 0.482267 0.490124 0.494443 0.499062 0.508555 0.519905 0.525305 0.527647 0.543826 0.546377 0.551364 0.558724 0.569743 0.579539 0.586936 0.592290 0.594280 0.603998 0.613352 0.618370 0.634083 0.639539 0.655990 0.666003 0.685494 0.691349 0.697620 0.709168 0.717711 0.737922 0.755002 0.784428 0.791937 0.822948 0.827734 0.847785 0.863689 0.873853 0.882318 0.895468 0.901210 0.907286 0.920088 0.941681 0.946524 0.957559 0.969956 0.974889 0.999219 1.001660 1.006779 1.025188 1.029848 1.037842 1.048065 1.050300 1.062788 1.070563 1.088658 1.093235 1.103749 1.110999 1.121763 1.131208 1.142660 1.145272 1.150364 1.160300 1.170915 1.180580 1.187314 1.193338 1.202087 1.206402 1.220577 1.226030 1.234834 1.252458 1.267768 1.283889 1.307878 1.319002 1.324467 1.344635 1.354188 1.369453 1.383275 1.409095 1.419872 1.454495 1.470283 1.475322 1.533412 1.538875 1.669038 1.674892 1.764916 22.369359 22.410964 22.478167 22.543338 22.590349 22.592819 22.603039 22.608462 22.633820 22.644229 22.659747 22.664008 22.677651 22.693662 22.702800 22.708354 22.715515 22.722775 22.734716 22.764934 22.778428 22.824968 41.526049 41.530970 29.115777 29.117158 15.958375 15.956956 15.959194 15.959416 15.958825 15.955053 15.957659 15.956889 15.955651 15.954716 15.956629 15.957948 15.956135 15.956499 15.956335 15.956795 15.954830 15.956865 15.957018 15.956107 15.955758 15.955412 2.486612 2.811644 1.294782 1.332999 1.408827 1.360379 1.516961 1.476620 1.417358 1.505719 1.457622 1.499623 1.365906 1.416229 1.406414 1.396223 1.384026 1.339481 1.595905 1.447940 1.455232 1.360367 1.230479 1.151036 1.202732 1.102755 1.411941 1.018014 1.408140 1.094420 1.064574 1.290905 1.123874 1.117795 1.172372 1.081481 1.143553 1.303712 1.147560 1.231761 1.153099 1.155563 1.108325 1.130511 1.282534 1.272188 1.154273 1.359031 1.173366 1.273476 1.350502 1.359329 1.348182 1.375501 1.280828 1.624142 1.278076 1.353212 1.291794 1.384584 1.416707 1.958632 1.550645 1.435275 2.393419 1.169793 1.255234 2.256872 1.347290 1.395410 1.998101 1.200797 1.065416 1.097862 1.152921 1.164386 1.158863 1.454260 1.119827 1.108189 1.196037 1.150839 1.264539 1.110644 1.164474 1.172382 1.117776 1.288205 1.300586 1.159620 1.269046 1.177045 1.287860 1.200555 1.157239 1.108237 1.271237 1.059661 1.086796 1.224149 1.142908 1.279249 1.310489 1.465565 1.229561 1.302673 1.244715 1.151154 1.329407 1.500620 1.334602 1.271110 1.433516 1.375254 1.435596 1.476420 1.395252 1.262853 1.488164 1.565865 1.349108 1.394176 1.562373 1.402758 1.378762 1.290707 1.477236 1.434094 1.291891 1.701887 1.627750 1.462650 1.549879 1.683810 1.412183 1.478937 1.796426 1.729085 1.767985 1.440185 1.448687 1.585407 1.890620 2.066361 2.098367 1.970834 2.094149 2.138109 2.077837 1.997767 2.200344 2.112943 2.321151 2.070285 2.011925 2.320169 1.794921 1.806370 2.126600 2.297594 2.027797 2.433084 2.095597 2.127549 2.259061 2.094224 2.606797 2.180309 1.880952 1.975978 2.293621 2.229970 2.171617 2.059330 2.146300 1.968284 1.823702 2.253058 2.102680 2.080397 2.364072 2.259280 1.876310 2.016214 2.522172 2.074198 2.179736 1.881191 1.900294 2.116374 1.965074 2.015304 2.386272 2.472930 2.107208 2.294250 2.617013 2.622298 2.719667 2.506182 2.914645 2.940686 2.800725 2.625323 2.726084 2.913658 2.970753 2.810298 3.054321 3.037258 2.912131 3.079112 3.015805 3.015419 2.844033 2.975883 2.813319 2.906835 2.925439 2.652539 2.989951 2.700497 2.777448 2.646715 2.753041 2.806402 2.796691 2.817940 2.675403 2.733426 2.695512 2.678558 2.643890 2.779205 2.835478 2.759958 2.759258 2.737910 2.828973 2.883648 2.785470 2.977317 2.862284 2.761621 2.828656 2.731044 2.950271 2.929643 2.965147 2.982640 2.921625 2.901251 3.037271 3.058180 3.053592 3.147478 3.338165 5.096346 3.292413 5.103364 57.405597 57.411107 57.398957 57.407336 57.410504 57.404863 57.402820 57.396472 57.396487 57.402928 57.405051 57.400914 57.398782 57.402070 57.386092 57.380900 57.388109 57.398148 57.390670 57.399387 57.401955 57.401293 105.843305 105.847667 1.002408390836D+03 PT13152.600S 2017-10-24T10:05:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13235 0.85930 0.94814 0.88525 1.04850 1.15642 1.23648 0.23620 0.30029 0.45235 1.13243 0.85924 0.97058 0.84070 1.24318 1.13061 1.04321 0.37603 0.30270 0.32280 1.17431 0.81373 0.71397 0.61047 0.86577 0.86915 0.85801 0.02678 -0.02614 -0.08401 1.17433 0.81389 0.71291 0.65556 0.86366 0.86256 0.88752 -0.00751 0.01226 0.13164 1.17434 0.81386 0.72125 0.53053 0.85801 0.87447 0.85044 -0.04596 -0.08884 -0.07692 1.17440 0.81375 0.74874 0.38659 0.90044 0.90967 0.77070 -0.13580 -0.18138 0.16866 1.17426 0.81395 0.71821 0.60912 0.87171 0.86971 0.90115 -0.00011 0.07116 0.12032 1.17424 0.81410 0.71710 0.65015 0.87995 0.89080 0.90512 0.15994 0.16221 0.18759 1.17429 0.81408 0.72192 0.65422 0.88194 0.88078 0.90035 0.10102 0.14349 0.20211 1.17427 0.81411 0.71929 0.64289 0.86751 0.89791 0.90183 0.08100 0.19928 0.21795 1.17427 0.81409 0.71985 0.66194 0.91767 0.86186 0.88856 0.21663 0.07804 0.17268 1.17423 0.81414 0.71643 0.65704 0.87719 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288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13242 0.85926 0.95194 0.89806 1.03010 1.15420 1.22546 0.23823 0.32764 0.45214 1.13253 0.85917 0.97426 0.86128 1.25592 1.08834 1.03368 0.40802 0.30787 0.33333 1.17438 0.81374 0.71207 0.64110 0.85085 0.86084 0.85088 0.01789 -0.02895 -0.06698 1.17436 0.81389 0.71336 0.66779 0.85433 0.85513 0.88856 -0.00492 0.02243 0.10924 1.17439 0.81387 0.71990 0.54862 0.84653 0.86931 0.84672 -0.03877 -0.08413 -0.05120 1.17445 0.81381 0.74666 0.42295 0.88906 0.89747 0.76564 -0.12276 -0.16954 0.18401 1.17428 0.81396 0.71898 0.60923 0.86865 0.86481 0.90050 0.00565 0.08303 0.14519 1.17427 0.81412 0.71724 0.65777 0.87242 0.88703 0.90236 0.15557 0.17163 0.18320 1.17431 0.81410 0.72194 0.66059 0.87658 0.87957 0.89618 0.10476 0.14253 0.18757 1.17429 0.81412 0.71960 0.64913 0.85796 0.89915 0.89693 0.08049 0.19684 0.20248 1.17430 0.81411 0.72013 0.66653 0.91771 0.85595 0.88384 0.20498 0.07392 0.16246 1.17426 0.81416 0.71767 0.65562 0.87185 0.88376 0.91193 0.09557 0.13712 0.19527 1.17431 0.81406 0.71983 0.68572 0.86381 0.88603 0.90171 0.09192 0.18598 0.20427 1.17425 0.81415 0.72068 0.74888 0.92169 0.91891 0.86475 0.22091 0.25438 0.17244 1.17436 0.81397 0.72513 0.51872 0.86767 0.85333 0.85686 -0.06723 -0.01248 -0.01746 1.17441 0.81396 0.74019 0.69482 0.68244 0.98743 0.91326 0.03767 0.25318 0.13204 1.17425 0.81421 0.72282 0.72923 0.92607 0.88794 0.89313 0.24365 0.18630 0.20602 1.17436 0.81404 0.73726 0.60162 0.89290 0.92888 0.78463 0.07093 0.15743 0.26275 1.17429 0.81411 0.72028 0.69109 0.87568 0.88279 0.90741 0.10213 0.12717 0.21155 1.17425 0.81425 0.72263 0.73477 0.87955 0.91904 0.90971 0.16646 0.23903 0.24520 1.17450 0.81402 0.76126 0.44891 0.92543 0.74327 0.90074 0.05742 0.22306 0.00755 1.17443 0.81424 0.74795 0.62419 0.91855 0.76719 0.93147 0.16324 0.29478 0.19563 1.17470 0.81404 0.81461 0.22197 0.87765 0.78169 0.76070 0.05048 0.08025 0.13126 1.17417 0.81434 0.72809 0.71113 0.86483 0.95156 0.92849 0.15223 0.22373 0.21062 0.51642 0.29671 0.51619 0.25048 0.51819 0.27066 0.51755 0.26017 0.51662 0.28998 0.51339 0.28525 0.51540 0.27629 0.51578 0.26694 0.51356 0.29393 0.51526 0.27375 0.51404 0.29083 0.51349 0.24646 0.51439 0.27042 0.51288 0.29000 0.51391 0.26129 0.51514 0.26091 0.51250 0.25291 0.51732 0.25477 0.51306 0.22613 0.51149 0.27920 0.50975 0.25479 0.51336 0.27088 0.51747 0.27973 0.51009 0.27820 0.51137 0.26918 0.51148 0.27649 0.51033 0.26776 0.51126 0.27200 0.51630 0.25526 0.51332 0.27971 0.51477 0.26302 0.50670 0.24077 0.50312 0.24903 0.50302 0.25102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H -0.269458 -0.254409 0.174179 -0.094167 0.354768 0.398262 -0.184292 -0.535612 -0.458133 -0.491000 -0.473912 -0.457226 -0.527655 -0.811051 0.287127 -0.429415 -0.783627 -0.424821 -0.506483 -0.804896 -0.056161 -0.631660 0.292649 -0.759187 0.186878 0.233332 0.211154 0.222277 0.193395 0.201364 0.208311 0.217280 0.192512 0.210995 0.195135 0.240051 0.215192 0.197110 0.224799 0.223950 0.234587 0.227918 0.260808 0.209306 0.235460 0.215760 0.202798 0.211706 0.219453 0.212038 0.221903 0.216742 0.228440 0.206974 0.222210 0.252529 0.247850 0.245962 0.00000 -2.75327331e-02 -5.73368270e-01 2.52794176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0700 -1.4574 0.6425 1.5943 -142.1605 -150.9550 -147.9852 4.3506 -8.1713 3.4855 4.8731 -3.9214 -0.9517 4.3506 -8.1713 3.4855 -115.1127 -15.8664 -7.4596 10.8234 -24.0978 14.4755 -1.5522 -5.8510 -3.8950 -21.2303 -10435.0200 -1513.1269 -1189.4402 186.4977 -86.9067 231.3115 31.9308 111.3905 35.5060 -2274.9679 -2111.9579 -472.0589 80.5381 -11.1604 76.1618 0 -1007.7910433 8.921E-9 2.435E-5 3.6230186,-2.9154851,-0.7075335,3.2345613,-6.0751844,2.5914209 C01[X(C22H34O2)] -0.0275327 -0.5733683 0.2527942 @ 0.000078021 0.000048188 0.000086063 0.000023450 0.000004377 0.000059820 0.000020453 -0.000016675 0.000047204 -0.000013197 -0.000026942 -0.000067583 -0.000023934 0.000015721 -0.000043723 -0.000028267 -0.000030544 0.000057896 -0.000041971 0.000018266 -0.000001159 -0.000015772 0.000006961 0.000021776 0.000012310 0.000000517 0.000003712 0.000025705 0.000029124 0.000001125 0.000003617 -0.000009449 0.000000070 -0.000009254 -0.000042158 0.000066411 0.000000955 -0.000008766 -0.000020121 0.000026269 0.000014760 -0.000052612 -0.000036837 -0.000000807 0.000051312 -0.000052526 -0.000035251 -0.000012642 0.000005430 0.000012287 0.000019036 0.000046934 0.000016908 0.000008404 -0.000019326 -0.000004058 -0.000027619 0.000022543 0.000007441 -0.000007513 0.000004096 0.000030830 -0.000050486 0.000045406 -0.000010429 0.000002913 -0.000019579 0.000019014 -0.000107750 0.000014502 -0.000009487 0.000025379 0.000022012 -0.000002945 -0.000010374 0.000013789 0.000018781 0.000000056 0.000029463 -0.000001190 -0.000016263 -0.000026867 0.000000487 -0.000016401 0.000003816 0.000008483 0.000001241 -0.000010934 0.000002717 0.000003273 0.000013264 0.000000856 0.000008705 -0.000021304 -0.000000922 -0.000030483 -0.000005592 -0.000015138 0.000004778 -0.000033225 0.000003873 -0.000011336 0.000009000 -0.000013933 0.000009182 -0.000024436 0.000027541 -0.000025972 -0.000000523 0.000010284 -0.000007876 0.000002371 0.000004156 -0.000013892 -0.000003188 -0.000005557 -0.000013780 0.000016223 0.000011443 0.000000280 0.000006055 -0.000002454 0.000004932 0.000029247 0.000006980 -0.000007772 -0.000025106 -0.000015072 0.000048778 0.000012889 -0.000009374 0.000009168 -0.000001561 -0.000013506 -0.000003847 -0.000013660 -0.000005995 -0.000001936 -0.000015843 0.000011374 -0.000004534 0.000005491 -0.000000525 0.000007092 -0.000000089 0.000001662 0.000002005 -0.000000653 -0.000013682 -0.000020735 -0.000008849 0.000005899 0.000018422 0.000009407 -0.000014233 -0.000017565 -0.000018444 -0.000005784 0.000009231 -0.000024206 -0.000023555 0.000011565 -0.000007353 -0.000012127 -0.000015637 -0.000000511 -0.000001337 0.000003487 0.000002482 0.000014203 0.000000185 -0.000002195 -0.000001235 0.000016109 296.2341999999998 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000189665 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3692.inp" -scrdir="/scratch/" chk=000189665-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 000189665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000115 0.098694 0.022774 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.589098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.3287619813 308 712 308 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C22H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:22,24,20,17,14,21,12,10,8,18,11,9,19,13,16,23,7,6,4,15,5,3,2,1/CRV:1.3,6.3,10.3,16.3,18.3,23.1/rA:58OO1CCCC3CCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s3;s7s8;s5;s9s11;s7;s3;s13;s1s5;s5;s6;s15s18;s15;s15;s21;s1s2;s23;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6149697 0.1109683 0.1080089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 19552 LenP2D= 60644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.93D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 289 290 290 290 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.21462405893 -1007.27342945442 -0.058805395484 -1007.57864272888 -0.305213274460 -1006.13020107754 1.448441651335 -1007.63770330197 -1.507502224429 -1007.78416054909 -0.146457247121 -1007.78943695768 -0.005276408589 -1007.79064832890 -0.001211371223 -1007.79074932174 -0.000100992838 -1007.79076369668 -0.000014374937 -1007.79109430808 -0.000330611403 -1007.79110222907 -0.000007920984 -1007.79110026282 0.000001966246 -1007.79110256213 -0.000002299311 -1007.79110267472 -0.000000112593 -1007.79110267681 -0.000000002084 -1007.79110267732 -0.000000000508 -1007.79110267729 0.000000000027 -1007.79110267737 -0.000000000082 -1007.79110268 19 1.002408181671e+03 -6.803796139866e+03 2.563268093536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523204 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 2.75D+02 5.88D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 9.32D+01 2.64D+00. 174 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.62D-01 3.38D-02. 174 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.12D-05 6.82D-04. 74 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.77D-09 5.94D-06. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 5.79D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 6.73D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 774 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.421 -0.632 209.652 -2.219 4.044 196.837 415.139 5.031 396.284 -13.039 22.386 350.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12931.300S 2017-10-24T10:59:22.000+02:00 -18.80167 -18.75696 -10.02871 -9.94200 -9.91441 -9.91090 -9.90963 -9.90728 -9.89974 -9.89757 -9.89464 -9.89278 -9.89131 -9.88915 -9.88908 -9.88719 -9.88415 -9.88403 -9.88381 -9.88127 -9.87907 -9.87833 -9.87762 -9.87539 -1.00148 -0.92578 -0.78110 -0.76016 -0.72957 -0.71113 -0.69251 -0.68086 -0.67524 -0.65422 -0.64578 -0.62343 -0.60735 -0.60357 -0.59937 -0.56067 -0.54405 -0.53717 -0.52265 -0.49691 -0.49517 -0.47233 -0.45900 -0.44424 -0.44295 -0.42610 -0.42415 -0.42084 -0.40914 -0.40637 -0.39517 -0.39314 -0.38787 -0.38295 -0.37937 -0.36733 -0.36478 -0.36334 -0.35751 -0.35304 -0.34635 -0.34069 -0.33533 -0.33363 -0.33240 -0.32985 -0.32778 -0.32352 -0.31582 -0.30960 -0.30532 -0.30021 -0.29764 -0.29578 -0.28547 -0.28408 -0.27574 -0.27244 -0.26678 -0.26555 -0.26251 -0.24483 -0.23924 -0.23485 -0.22637 -0.21738 -0.19263 -0.04310 -0.01721 -0.00737 0.04831 0.06988 0.08140 0.08361 0.08946 0.09390 0.09966 0.10529 0.10678 0.11220 0.11610 0.12039 0.12299 0.12810 0.12990 0.13124 0.13500 0.13740 0.13864 0.13995 0.14495 0.14554 0.15101 0.15552 0.15637 0.15962 0.16443 0.16705 0.16928 0.17306 0.17348 0.17607 0.18084 0.18668 0.18785 0.19340 0.19452 0.19970 0.20378 0.20676 0.21079 0.21260 0.21630 0.22012 0.22494 0.22907 0.23223 0.23939 0.24109 0.24646 0.25187 0.25364 0.25617 0.26101 0.26387 0.26952 0.27221 0.27751 0.28192 0.29063 0.29620 0.29694 0.30557 0.30675 0.31341 0.31677 0.32214 0.32454 0.33394 0.33808 0.34214 0.35288 0.35766 0.36471 0.37475 0.37982 0.38525 0.38931 0.39497 0.40080 0.40489 0.40561 0.41428 0.42560 0.43098 0.43228 0.43596 0.44098 0.44707 0.45145 0.45880 0.46699 0.46980 0.48227 0.49012 0.49445 0.49906 0.50855 0.51989 0.52530 0.52765 0.54383 0.54637 0.55137 0.55873 0.56973 0.57955 0.58694 0.59229 0.59428 0.60401 0.61336 0.61838 0.63408 0.63953 0.65599 0.66600 0.68550 0.69135 0.69764 0.70918 0.71771 0.73793 0.75497 0.78443 0.79193 0.82295 0.82774 0.84779 0.86367 0.87386 0.88232 0.89546 0.90121 0.90730 0.92008 0.94169 0.94651 0.95755 0.96995 0.97488 0.99922 1.00165 1.00677 1.02519 1.02985 1.03785 1.04807 1.05030 1.06279 1.07058 1.08865 1.09324 1.10375 1.11100 1.12178 1.13122 1.14267 1.14528 1.15037 1.16030 1.17093 1.18058 1.18730 1.19334 1.20210 1.20640 1.22058 1.22603 1.23484 1.25246 1.26777 1.28388 1.30787 1.31900 1.32446 1.34464 1.35419 1.36944 1.38327 1.40907 1.41987 1.45449 1.47029 1.47532 1.53341 1.53889 1.66905 1.67489 1.76492 22.36936 22.41096 22.47817 22.54334 22.59035 22.59282 22.60304 22.60846 22.63382 22.64423 22.65974 22.66401 22.67765 22.69366 22.70280 22.70835 22.71551 22.72278 22.73471 22.76493 22.77842 22.82497 41.52605 41.53098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H -0.269543 -0.254471 0.173679 -0.093817 0.355009 0.397822 -0.183979 -0.535714 -0.457782 -0.490929 -0.473841 -0.457324 -0.527709 -0.810832 0.286965 -0.429682 -0.783870 -0.424572 -0.506452 -0.804940 -0.056030 -0.631576 0.292858 -0.759190 0.186849 0.233263 0.211169 0.222260 0.193332 0.201350 0.208278 0.217233 0.192519 0.210940 0.195149 0.240062 0.215195 0.197134 0.224799 0.223931 0.234583 0.227917 0.260877 0.209326 0.235448 0.215753 0.202782 0.211723 0.219460 0.212052 0.221915 0.216725 0.228430 0.206941 0.222201 0.252530 0.247849 0.245945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.269543 -0.254471 0.173679 0.093032 0.355009 0.397822 0.049284 -0.102285 -0.063100 -0.065417 -0.070383 -0.022112 -0.115380 -0.127519 0.286965 0.059111 -0.123344 -0.221790 -0.075269 -0.154247 0.172400 -0.202433 0.292858 -0.012865 0.00000 8.94288458e-03 6.11713646e-01 1.39427198e-01 3.02421099e+02 -6.32430474e-01 2.09652049e+02 -2.21912306e+00 4.04381304e+00 1.96837028e+02 -43.4236 -1.2935 -0.0005 0.0006 0.0009 3.3854 9.0803 26.3234 34.0100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.4199 26.1209 33.8688 39.7167 51.8264 68.1973 79.1258 96.5687 115.7084 150.3006 160.8026 170.4631 189.3264 211.6529 222.3063 236.4062 241.4918 249.3777 261.4934 262.2472 275.9821 288.3985 295.9921 307.8474 316.8938 318.8779 343.6017 361.5147 372.0845 386.7835 401.6918 423.3093 434.1260 442.6359 464.4463 496.2225 523.5997 550.2120 560.1998 571.8113 599.6879 619.9578 640.8632 667.8712 683.4404 701.2298 734.5403 755.3979 773.1332 799.4194 816.0279 823.3379 851.9867 865.4280 882.1850 895.7846 904.8277 915.9273 926.5058 931.4491 939.2867 949.9407 956.4960 964.0380 974.1744 980.8915 995.7754 999.4719 1002.3954 1020.6232 1027.6402 1032.8219 1040.8103 1045.3536 1056.2996 1075.8483 1082.2773 1096.3899 1105.1177 1115.5135 1130.2895 1145.9767 1153.4075 1164.0691 1165.6261 1175.2149 1190.8670 1196.0392 1201.8484 1207.6704 1217.6802 1241.2820 1247.5375 1263.8484 1275.2591 1279.3710 1291.7929 1294.4651 1306.3446 1310.3827 1316.1575 1323.4760 1329.2045 1332.2642 1341.0578 1345.3199 1349.2124 1355.6658 1364.1747 1367.2125 1378.1595 1382.2015 1388.3963 1391.9331 1422.8076 1447.6506 1453.2846 1455.4311 1456.8553 1457.9476 1458.5575 1461.1194 1468.7720 1473.4303 1474.0096 1478.7028 1481.1620 1486.0149 1488.2404 1490.9301 1497.6264 1638.5666 1651.1393 1664.8110 2924.7358 2936.8893 2941.3704 2956.4224 2964.3062 2964.7369 2970.6760 2971.9604 2977.7868 2985.7789 2988.8786 2992.8644 2996.2234 3007.9440 3017.7391 3024.1117 3025.8791 3027.4045 3038.6752 3045.5756 3050.2413 3066.9224 3068.7957 3071.0551 3077.1035 3078.3519 3081.5859 3083.4637 3091.6237 3096.0926 3097.8651 3122.7095 3139.1007 3192.9725 1.0604 4.9036 4.0548 3.7462 5.2361 3.1865 2.9362 2.4587 2.9338 2.5156 2.4810 2.5520 1.9701 1.6362 1.3133 2.8678 2.4677 1.7075 3.6630 1.5173 2.4123 2.2714 2.1495 2.2651 2.5465 2.1830 2.6368 2.2610 2.8943 2.2770 2.2018 2.8229 3.0294 3.0817 3.2337 3.1597 2.2430 2.7764 3.5108 3.3198 3.3465 4.1141 2.7133 2.6628 2.2139 2.4884 3.0713 2.8123 2.3673 3.5070 1.8421 1.4026 1.5714 2.0747 2.1676 2.2842 1.8964 1.8062 1.9187 1.3870 2.0614 2.2379 2.3213 1.7986 2.1966 1.6621 1.8686 1.9090 1.9155 1.1403 1.7685 1.8384 1.7115 1.6263 2.1191 2.3114 1.7569 2.0778 1.6176 2.1575 2.3537 1.6076 1.6132 2.5314 2.8550 2.2820 1.8215 3.4167 2.1698 1.5477 1.9417 1.6175 1.4850 1.3074 1.3048 1.5878 1.3335 1.3228 1.3532 1.4449 1.4023 1.3341 1.4092 1.3762 1.5307 1.6884 1.4256 1.2811 1.4605 1.5393 1.2250 1.2230 1.2054 1.1924 1.1879 1.0868 1.0827 1.0614 1.0826 1.0855 1.0482 1.0808 1.0676 1.0719 1.0536 1.0731 1.0750 1.0652 1.0591 1.0640 1.0770 9.5001 4.7056 7.3911 1.0813 1.0809 1.0634 1.0605 1.0619 1.0626 1.0555 1.0394 1.0369 1.0402 1.0595 1.0604 1.0953 1.0364 1.1014 1.1008 1.0978 1.0967 1.0629 1.1007 1.0988 1.0986 1.0992 1.0987 1.0987 1.0755 1.0986 1.0985 1.0891 1.0972 1.0754 1.1029 1.1013 1.1137 0.0012 0.0020 0.0027 0.0035 0.0083 0.0087 0.0108 0.0135 0.0231 0.0335 0.0378 0.0437 0.0416 0.0432 0.0382 0.0944 0.0848 0.0626 0.1476 0.0615 0.1083 0.1113 0.1110 0.1265 0.1507 0.1308 0.1834 0.1741 0.2361 0.2007 0.2093 0.2980 0.3364 0.3557 0.4110 0.4584 0.3623 0.4952 0.6491 0.6395 0.7091 0.9316 0.6566 0.6998 0.6093 0.7209 0.9764 0.9455 0.8337 1.3205 0.7227 0.5602 0.6721 0.9155 0.9939 1.0799 0.9148 0.8928 0.9704 0.7090 1.0716 1.1899 1.2513 0.9849 1.2282 0.9422 1.0917 1.1235 1.1340 0.6998 1.1003 1.1554 1.0923 1.0471 1.3931 1.5763 1.2125 1.4716 1.1639 1.5818 1.7717 1.2439 1.2645 2.0210 2.2855 1.8569 1.5219 2.8797 1.8466 1.3300 1.6963 1.4684 1.3617 1.2304 1.2502 1.5312 1.3111 1.3059 1.3606 1.4618 1.4312 1.3768 1.4669 1.4392 1.6219 1.8005 1.5290 1.3872 1.6013 1.6953 1.3708 1.3766 1.3690 1.3611 1.4169 1.3419 1.3473 1.3247 1.3538 1.3594 1.3138 1.3594 1.3570 1.3711 1.3487 1.3825 1.3895 1.3859 1.3821 1.3935 1.4233 15.0282 7.5584 12.0696 5.4497 5.4929 5.4205 5.4614 5.4975 5.5031 5.4879 5.4090 5.4172 5.4636 5.5766 5.5964 5.7935 5.5247 5.9095 5.9313 5.9219 5.9221 5.7826 6.0153 6.0236 6.0882 6.0991 6.1054 6.1292 6.0048 6.1468 6.1533 6.1330 6.1965 6.0808 6.3366 6.3938 6.6895 1.3956 0.9196 0.2054 0.6330 1.4188 0.5813 1.5452 0.0813 0.5255 0.0769 1.7695 0.1192 0.4404 0.0219 0.7607 3.0085 0.1180 1.9470 4.3318 1.6563 0.4463 0.9921 0.2376 1.5223 1.1526 0.5588 1.7414 0.5135 0.5204 0.1170 2.8967 2.9491 4.6762 2.1708 1.7928 0.2931 1.1614 3.6008 5.2172 2.8485 0.0713 5.3051 2.3302 8.1314 4.0678 4.5920 4.1117 0.1455 3.0336 7.3221 4.1132 11.6739 9.1699 9.3338 3.2545 1.5390 1.7711 16.5315 23.7159 56.8601 35.0007 15.0477 32.6178 12.9422 3.7059 2.7063 28.0562 23.2086 18.1457 9.5604 2.5135 3.3670 6.8781 10.2644 1.8047 4.5833 1.0700 1.2499 0.1035 5.1739 1.7530 4.5324 2.9196 4.7693 3.3747 18.8636 23.6360 316.5639 1.6505 5.3017 6.2053 1.6497 4.0240 2.5628 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