Gaussian 09 GINC-KIMIK2152 CBGUSER 000005952 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3725.inp" -scrdir="/scratch/" chk=000005952.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005952 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 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 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 26 27 27 27 21 25 26 24 26 6 7 13 28 10 11 16 8 15 29 9 12 30 17 19 20 14 21 31 12 32 33 34 35 14 36 37 38 39 18 40 41 42 43 44 18 23 45 46 22 47 48 49 50 51 25 24 52 53 24 54 55 56 27 57 58 59 1.2302 1.4119 1.3718 1.2294 1.2236 1.5436 1.5323 1.525 1.1032 1.5447 1.5346 1.551 1.561 1.5339 1.0953 1.5775 1.5536 1.1025 1.5343 1.5565 1.5454 1.543 1.4971 1.0988 1.5393 1.0975 1.0954 1.0945 1.0956 1.5394 1.0947 1.0956 1.095 1.0965 1.5233 1.0961 1.0977 1.0945 1.0962 1.0931 1.5106 1.3435 1.097 1.097 1.5206 1.0991 1.0966 1.0943 1.0951 1.0964 1.5139 1.5053 1.0958 1.0945 1.4808 1.0848 1.0928 1.0955 1.4986 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 25 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 15 7 7 7 9 9 12 8 8 8 17 17 19 6 6 6 14 14 21 6 6 6 12 12 32 8 8 8 11 11 34 5 5 5 14 14 36 10 10 10 13 13 38 7 7 7 18 18 40 6 6 6 42 42 43 9 9 18 15 15 15 17 17 45 9 9 9 22 22 47 9 9 9 49 49 50 1 1 10 19 19 19 24 24 52 17 17 24 3 3 22 2 2 2 21 21 55 2 2 4 26 26 26 57 57 58 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 7 13 28 13 28 28 10 11 16 11 16 16 8 15 29 15 29 29 9 12 30 12 30 30 17 19 20 19 20 20 14 21 31 21 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 18 23 23 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 10 25 25 24 52 53 52 53 53 24 54 54 22 23 23 21 55 56 55 56 56 4 27 27 57 58 59 58 59 59 116.1715 112.9351 103.3919 108.3282 119.0895 106.583 105.9715 99.3223 107.7303 113.8997 114.7896 111.0358 109.7765 108.7981 111.4194 109.2279 110.0552 109.7974 107.5247 112.8342 111.8833 105.7175 113.9163 106.3086 105.367 109.5021 108.3004 111.9671 109.9758 108.1833 108.9024 104.2627 114.4249 110.295 112.4101 107.3604 107.876 111.6472 110.2214 110.8569 108.6784 108.6945 106.5824 113.5545 110.2916 109.9454 108.9673 107.5194 106.2708 103.7651 112.1565 111.5167 111.226 110.5737 107.6356 106.3882 114.2072 109.6495 109.7736 110.2341 106.6024 111.1813 110.1704 110.1719 108.676 109.6853 106.8472 112.5456 110.7163 112.7676 107.2986 106.7212 106.4255 116.6834 123.9956 119.3108 112.113 109.5272 108.6109 108.9052 111.2939 106.2109 113.6452 109.4269 110.7197 107.9303 108.4145 106.4162 112.2998 111.6181 111.5294 107.4366 106.7852 106.8587 121.2979 122.4111 116.291 110.3872 109.1078 111.8687 108.5 108.7773 108.1152 121.4022 121.8862 116.6228 121.8426 119.8821 118.1599 110.6809 109.3908 109.4988 108.8582 108.0821 110.3166 125.683 110.2623 124.0547 109.782 109.7824 109.3986 110.6337 108.6007 108.6124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 26 26 26 25 25 7 7 7 13 13 13 28 28 28 6 6 6 13 13 13 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 10 10 10 11 11 11 5 5 5 15 15 15 29 29 29 5 5 5 8 8 8 29 29 29 7 7 7 12 12 12 30 30 30 7 7 7 9 9 9 30 30 30 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 6 6 6 21 21 21 31 31 31 6 6 14 14 31 31 6 6 6 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 7 7 7 40 40 40 41 41 41 9 9 9 23 23 23 9 9 18 18 9 9 9 47 47 47 48 48 48 1 1 1 10 10 10 19 19 52 52 53 53 17 17 54 54 2 2 2 4 4 4 2 2 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 26 26 26 26 26 26 25 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 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 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 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 27 27 27 27 27 27 21 55 56 4 27 10 11 16 10 11 16 10 11 16 8 15 29 8 15 29 8 15 29 14 36 37 14 36 37 14 36 37 14 21 31 14 21 31 14 21 31 12 32 33 12 32 33 12 32 33 42 43 44 42 43 44 42 43 44 9 12 30 9 12 30 9 12 30 18 40 41 18 40 41 18 40 41 17 19 20 17 19 20 17 19 20 11 34 35 11 34 35 11 34 35 18 23 18 23 18 23 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 13 38 39 13 38 39 13 38 39 1 25 1 25 1 25 8 34 35 8 34 35 8 34 35 10 38 39 10 38 39 10 38 39 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 24 54 24 54 24 52 53 24 52 53 24 52 53 2 55 56 2 55 56 3 23 3 23 3 23 3 22 3 22 57 58 59 57 58 59 -179.9986 -60.056 60.9491 0.0012 179.97 177.7612 -62.3331 59.6871 47.715 167.6206 -70.3591 -64.4227 55.483 177.5032 59.7291 -178.7604 -60.1148 -178.7233 -57.2128 61.4327 -59.1051 62.4054 -178.949 -36.5804 -156.7281 82.464 -162.7985 77.0538 -43.754 77.2712 -42.8765 -163.6844 -40.3045 -163.4979 74.6726 -154.8711 81.9354 -39.894 79.8945 -43.2989 -165.1284 56.7997 -64.0896 178.1478 166.3716 45.4824 -72.2803 -67.7387 171.372 53.6094 62.532 -177.3873 -58.2707 -48.5837 71.497 -169.3864 -176.5837 -56.5029 62.6137 178.3475 -51.6252 62.5611 56.008 -173.9647 -59.7784 -62.1629 67.8644 -177.9493 -178.6563 60.7997 -56.8382 -57.8795 -178.4235 63.9386 61.6838 -58.8602 -176.4981 -49.2929 -169.217 70.6951 -178.2786 61.7973 -58.2906 66.1396 -53.7845 -173.8724 49.7648 -72.8657 170.2653 179.2297 56.5992 -60.2699 -64.6374 172.7321 55.863 47.3168 -133.8596 166.2094 -14.9671 -74.961 103.8625 164.4422 43.7266 -73.2614 44.8153 -75.9004 167.1116 -73.572 165.7123 48.7243 -52.3727 68.3516 -172.1965 68.3832 -170.8924 -51.4405 -172.1085 -51.3841 68.0678 18.8979 -102.3567 138.0942 143.3928 22.1381 -97.4109 -98.1307 140.6147 21.0656 87.7566 -92.2235 -30.9267 149.0933 -149.0994 30.9206 -52.8087 70.5493 -174.6687 68.9755 -167.6665 -52.8846 -175.4025 -52.0445 62.7375 10.7431 134.7926 -108.0706 131.52 -104.4305 12.7063 -108.9462 15.1033 132.2401 55.0531 -65.956 178.4505 176.4747 55.4656 -60.1279 -67.0477 171.9432 56.3497 -51.1525 70.2148 -173.0288 129.9661 -108.6667 8.0897 -4.3477 179.1952 174.4467 -2.0103 -55.1137 -174.257 66.1644 66.4395 -52.7037 -172.2824 -178.6754 62.1814 -57.3973 0.5815 -119.6797 120.4865 -179.4388 60.3001 -59.5337 -148.6987 35.2136 -29.1871 154.7252 88.2039 -87.8838 177.6925 -6.1405 -5.6724 170.4947 60.8442 -60.9819 179.9239 -119.1864 118.9875 -0.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 21050 LenP2D= 64692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.50D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00151 0.00156 0.00217 0.00255 0.00436 0.00476 0.00555 0.00600 0.00655 0.00748 0.00779 0.00884 0.01179 0.01216 0.01429 0.01593 0.01961 0.02154 0.02314 0.02624 0.02741 0.02825 0.03055 0.03230 0.03379 0.03510 0.03566 0.03909 0.04031 0.04150 0.04216 0.04307 0.04352 0.04584 0.04662 0.04708 0.04761 0.04784 0.04861 0.04958 0.05023 0.05106 0.05215 0.05250 0.05336 0.05359 0.05446 0.05463 0.05467 0.05543 0.05669 0.05778 0.05878 0.06011 0.06090 0.06236 0.06831 0.06982 0.07053 0.07085 0.07315 0.07375 0.07471 0.07608 0.07864 0.08046 0.08133 0.08177 0.08462 0.08550 0.08906 0.09391 0.09455 0.09933 0.10907 0.11365 0.11528 0.11645 0.11790 0.12644 0.13736 0.13928 0.14214 0.14663 0.15695 0.15812 0.15945 0.15990 0.16000 0.16027 0.16039 0.16057 0.16120 0.16265 0.16609 0.16641 0.18472 0.18952 0.19536 0.19939 0.21422 0.21858 0.22045 0.23265 0.23791 0.24700 0.25002 0.25038 0.25498 0.25750 0.25981 0.26331 0.26697 0.26886 0.27317 0.27633 0.27904 0.28352 0.28596 0.28881 0.29062 0.29100 0.29265 0.29446 0.29582 0.29968 0.30523 0.31131 0.31516 0.32990 0.33067 0.33289 0.33425 0.33508 0.33800 0.33867 0.33942 0.33985 0.34024 0.34055 0.34079 0.34083 0.34090 0.34109 0.34129 0.34169 0.34185 0.34198 0.34218 0.34249 0.34254 0.34262 0.34309 0.34310 0.34348 0.34374 0.34421 0.34445 0.34525 0.34586 0.34675 0.34851 0.35396 0.36397 0.41586 0.50178 0.54796 0.88312 0.90877 0.93158 RFO step: Lambda=-6.03519304D-09. 1 2 0.00040992 0.00000030 0.00000030 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 2.37452 2.76955 2.66757 2.39930 2.35979 2.95595 2.91657 2.92432 2.10831 2.99853 2.92282 2.93260 2.95443 2.91942 2.09889 2.99758 2.93995 2.10874 2.91066 2.95005 2.95318 2.95893 2.87895 2.09907 2.93535 2.09948 2.09491 2.09050 2.08920 2.95988 2.08621 2.09126 2.08527 2.08661 2.92423 2.09070 2.09704 2.08396 2.08853 2.08433 2.86768 2.59355 2.10010 2.08861 2.91496 2.09621 2.08942 2.08641 2.08678 2.08725 2.90516 2.88657 2.08681 2.09637 2.79002 2.07510 2.08387 2.09616 2.85087 2.08828 2.08184 2.07825 2.01652 1.98235 1.81615 1.84702 2.08431 1.85349 1.86519 1.72516 1.88337 1.97359 2.01793 1.92131 1.93454 1.89869 1.94348 1.90260 1.92104 1.91230 1.88551 1.98327 1.95594 1.84086 1.96820 1.83949 1.86290 1.89787 1.89313 1.95095 1.91788 1.88623 1.91769 1.81558 1.99540 1.85576 1.98491 1.91899 1.88825 1.93748 1.90770 1.94300 1.90438 1.89751 1.87229 1.97574 1.92000 1.91456 1.90097 1.89112 1.85747 1.81580 1.96061 1.93113 1.95130 1.93622 1.87008 1.85628 1.91149 1.92433 1.95186 1.94901 1.87134 1.94491 1.92446 1.90585 1.90845 1.91018 1.86835 1.95507 1.93040 1.95076 1.86451 1.88305 1.87603 2.04318 2.14114 2.09834 1.96548 1.88672 1.93262 1.89693 1.91943 1.85891 1.99029 1.89150 1.91279 1.89377 1.90506 1.86632 1.95591 1.93654 1.93200 1.88302 1.87408 1.87921 2.15574 2.11587 2.01157 1.94708 1.94697 1.92903 1.89796 1.87933 1.86010 2.16600 2.10017 2.01584 2.13194 2.12594 2.02429 1.95092 1.85194 1.92438 1.93723 1.88947 1.90983 2.14033 1.92196 2.22089 1.89805 1.93587 1.91882 1.87939 1.90014 1.93053 1.46809 -2.70098 -0.63454 0.15159 -2.99200 3.11867 -1.05836 1.08777 0.82461 2.93076 -1.20629 -1.13803 0.96813 3.11425 1.01299 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0.00013 0.00019 0.00018 0.00015 0.00021 0.00020 0.00017 0.00023 0.00021 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00001 0.00001 0.00000 -0.00011 -0.00009 -0.00010 -0.00002 -0.00008 0.00009 0.00002 -0.00009 -0.00009 -0.00011 -0.00009 -0.00008 -0.00011 -0.00009 -0.00008 -0.00011 -0.00016 -0.00019 -0.00020 -0.00012 -0.00015 -0.00016 0.00027 0.00026 0.00025 0.00024 0.00030 0.00029 -0.00023 -0.00022 -0.00017 -0.00016 0.00157 0.00153 0.00146 0.00155 0.00151 0.00145 2.37453 2.76958 2.66753 2.39928 2.35980 2.95596 2.91658 2.92431 2.10831 2.99851 2.92279 2.93259 2.95442 2.91942 2.09888 2.99757 2.93996 2.10874 2.91066 2.95005 2.95316 2.95894 2.87895 2.09907 2.93533 2.09949 2.09491 2.09051 2.08920 2.95990 2.08621 2.09126 2.08526 2.08662 2.92424 2.09070 2.09704 2.08396 2.08853 2.08433 2.86770 2.59354 2.10009 2.08861 2.91497 2.09621 2.08942 2.08641 2.08678 2.08725 2.90516 2.88656 2.08680 2.09637 2.79004 2.07510 2.08387 2.09617 2.85088 2.08830 2.08183 2.07825 2.01650 1.98237 1.81615 1.84703 2.08433 1.85346 1.86517 1.72518 1.88337 1.97365 2.01788 1.92132 1.93450 1.89869 1.94348 1.90260 1.92103 1.91229 1.88553 1.98325 1.95596 1.84087 1.96822 1.83947 1.86288 1.89783 1.89310 1.95097 1.91790 1.88626 1.91768 1.81559 1.99537 1.85574 1.98495 1.91900 1.88824 1.93742 1.90772 1.94299 1.90441 1.89753 1.87229 1.97572 1.92003 1.91456 1.90098 1.89111 1.85748 1.81578 1.96063 1.93111 1.95132 1.93623 1.87008 1.85629 1.91153 1.92430 1.95186 1.94898 1.87134 1.94495 1.92445 1.90585 1.90846 1.91017 1.86834 1.95508 1.93041 1.95076 1.86450 1.88306 1.87602 2.04316 2.14115 2.09835 1.96549 1.88674 1.93261 1.89693 1.91943 1.85891 1.99028 1.89151 1.91279 1.89376 1.90507 1.86632 1.95594 1.93655 1.93200 1.88302 1.87406 1.87920 2.15575 2.11588 2.01155 1.94705 1.94696 1.92901 1.89797 1.87935 1.86013 2.16600 2.10018 2.01584 2.13197 2.12594 2.02426 1.95087 1.85197 1.92439 1.93727 1.88944 1.90984 2.14033 1.92200 2.22085 1.89800 1.93590 1.91883 1.87944 1.90008 1.93056 1.46847 -2.70056 -0.63410 0.15150 -2.99210 3.11872 -1.05835 1.08778 0.82461 2.93072 -1.20634 -1.13800 0.96812 3.11424 1.01287 3.13302 -1.07157 -3.11658 -0.99644 1.08216 -1.00981 1.11034 -3.09425 -0.61693 -2.73061 1.46346 -2.84974 1.31977 -0.76935 1.33256 -0.78112 -2.87024 -0.71603 -2.89105 1.30997 -2.71999 1.38817 -0.69399 1.35469 -0.82034 -2.90250 0.98729 -1.11424 3.10374 2.89881 0.79728 -1.26793 -1.18255 2.99910 0.93389 1.13423 -3.07105 -0.98146 -0.77689 1.30101 -2.89258 -3.03145 -0.95355 1.13604 3.11789 -0.90874 1.11169 0.98409 -3.04255 -1.02212 -1.08690 1.16965 -3.09311 -3.08231 1.07815 -0.97003 -0.97522 -3.09795 1.13706 1.11212 -1.01061 -3.05878 -0.88275 -2.96793 1.19827 -3.13308 1.06492 -1.05206 1.12429 -0.96089 -3.07788 0.90929 -1.22185 3.02377 -3.10953 1.04251 -0.99505 -1.09774 3.05431 1.01674 0.83406 -2.34234 2.90370 -0.27270 -1.28699 1.81979 2.85863 0.74762 -1.28325 0.78609 -1.32493 2.92739 -1.28720 2.88497 0.85411 -0.96663 1.13957 -3.05827 1.12122 -3.05577 -0.97043 -3.06933 -0.96313 1.12221 0.36012 -1.75204 2.47599 2.54184 0.42967 -1.62548 -1.62101 2.55001 0.49486 1.51827 -1.62914 -0.56377 2.57201 -2.70114 0.43463 -0.95384 1.18791 -3.08150 1.14965 -2.99178 -0.97800 -3.09678 -0.95503 1.05875 0.15054 2.23662 -1.94946 2.27044 -1.92667 0.17044 -1.92636 0.15972 2.25683 0.92058 -1.17532 3.07773 3.05257 0.95667 -1.07346 -1.18917 2.99811 0.96798 -0.87735 1.21266 -3.04181 2.29815 -1.89502 0.13370 -0.08724 3.10878 3.01847 -0.06869 -0.95291 -3.07944 1.13751 1.15685 -0.96968 -3.03592 -3.09843 1.05823 -1.00801 -0.22382 -2.28775 1.89903 2.92345 0.85951 -1.23689 -2.61658 0.57253 -0.46199 2.72712 1.54711 -1.54697 3.12121 -0.06772 -0.07243 3.02182 1.39693 -0.66673 -2.80750 -1.74679 2.47274 0.33196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004022 0.000410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 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 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 26 27 27 27 21 25 26 24 26 6 7 13 28 10 11 16 8 15 29 9 12 30 17 19 20 14 21 31 12 32 33 34 35 14 36 37 38 39 18 40 41 42 43 44 18 23 45 46 22 47 48 49 50 51 25 24 52 53 24 54 55 56 27 57 58 59 1.2565 1.4656 1.4116 1.2697 1.2487 1.5642 1.5434 1.5475 1.1157 1.5868 1.5467 1.5519 1.5634 1.5449 1.1107 1.5862 1.5558 1.1159 1.5403 1.5611 1.5628 1.5658 1.5235 1.1108 1.5533 1.111 1.1086 1.1062 1.1056 1.5663 1.104 1.1066 1.1035 1.1042 1.5474 1.1064 1.1097 1.1028 1.1052 1.103 1.5175 1.3724 1.1113 1.1052 1.5425 1.1093 1.1057 1.1041 1.1043 1.1045 1.5373 1.5275 1.1043 1.1094 1.4764 1.0981 1.1027 1.1092 1.5086 1.1051 1.1017 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 25 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 15 7 7 7 9 9 12 8 8 8 17 17 19 6 6 6 14 14 21 6 6 6 12 12 32 8 8 8 11 11 34 5 5 5 14 14 36 10 10 10 13 13 38 7 7 7 18 18 40 6 6 6 42 42 43 9 9 18 15 15 15 17 17 45 9 9 9 22 22 47 9 9 9 49 49 50 1 1 10 19 19 19 24 24 52 17 17 24 3 3 22 2 2 2 21 21 55 2 2 4 26 26 26 57 57 58 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 7 13 28 13 28 28 10 11 16 11 16 16 8 15 29 15 29 29 9 12 30 12 30 30 17 19 20 19 20 20 14 21 31 21 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 18 23 23 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 10 25 25 24 52 53 52 53 53 24 54 54 22 23 23 21 55 56 55 56 56 4 27 27 57 58 59 58 59 59 115.5382 113.5805 104.0576 105.8267 119.4221 106.1971 106.8677 98.8447 107.909 113.0781 115.6187 110.0828 110.841 108.7867 111.3534 109.0109 110.0676 109.5669 108.032 113.633 112.0672 105.4735 112.7695 105.3948 106.7362 108.7398 108.4683 111.7814 109.8864 108.0731 109.8755 104.0251 114.3282 106.3274 113.7271 109.9503 108.1886 111.0093 109.3034 111.3259 109.113 108.7192 107.2742 113.2018 110.0081 109.6963 108.9175 108.3534 106.4254 104.0377 112.3349 110.6459 111.8015 110.9372 107.1475 106.3572 109.5201 110.2559 111.8333 111.6702 107.2196 111.4354 110.2636 109.1973 109.3462 109.4454 107.0485 112.0172 110.604 111.7703 106.8283 107.891 107.4883 117.0656 122.6782 120.2259 112.6139 108.1012 110.7309 108.686 109.975 106.5079 114.035 108.3752 109.5948 108.5052 109.1521 106.9325 112.0655 110.9554 110.6955 107.8894 107.3769 107.6707 123.5146 121.2302 115.2544 111.5598 111.5531 110.5252 108.7449 107.6779 106.576 124.1029 120.3308 115.4989 122.1514 121.8072 115.9834 111.7795 106.1085 110.259 110.9949 108.2588 109.4255 122.6318 110.1204 127.2478 108.7502 110.9173 109.9403 107.6813 108.8698 110.6113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 26 26 26 25 25 7 7 7 13 13 13 28 28 28 6 6 6 13 13 13 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 10 10 10 11 11 11 5 5 5 15 15 15 29 29 29 5 5 5 8 8 8 29 29 29 7 7 7 12 12 12 30 30 30 7 7 7 9 9 9 30 30 30 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 6 6 6 21 21 21 31 31 31 6 6 14 14 31 31 6 6 6 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 7 7 7 40 40 40 41 41 41 9 9 9 23 23 23 9 9 18 18 9 9 9 47 47 47 48 48 48 1 1 1 10 10 10 19 19 52 52 53 53 17 17 54 54 2 2 2 4 4 2 2 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 26 26 26 26 26 25 25 25 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 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 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 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 27 27 27 27 27 21 55 56 4 27 10 11 16 10 11 16 10 11 16 8 15 29 8 15 29 8 15 29 14 36 37 14 36 37 14 36 37 14 21 31 14 21 31 14 21 31 12 32 33 12 32 33 12 32 33 42 43 44 42 43 44 42 43 44 9 12 30 9 12 30 9 12 30 18 40 41 18 40 41 18 40 41 17 19 20 17 19 20 17 19 20 11 34 35 11 34 35 11 34 35 18 23 18 23 18 23 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 13 38 39 13 38 39 13 38 39 1 25 1 25 1 25 8 34 35 8 34 35 8 34 35 10 38 39 10 38 39 10 38 39 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 24 54 24 54 24 52 53 24 52 53 24 52 53 2 55 56 2 55 56 3 23 3 23 3 23 3 22 3 22 57 58 59 57 58 84.1153 -154.7547 -36.3567 8.6852 -171.4292 178.6867 -60.6394 62.3246 47.2464 167.9204 -69.1156 -65.2043 55.4696 178.4337 58.0401 179.5163 -61.3901 -178.5627 -57.0866 62.0071 -57.851 63.6251 -177.2812 -35.343 -156.4472 83.8552 -163.2709 75.6249 -44.0727 76.3548 -44.7494 -164.447 -41.0302 -165.6478 75.0509 -155.8492 79.5333 -39.7681 77.6079 -47.0096 -166.311 56.5615 -63.8469 177.826 166.0834 45.6749 -72.6522 -67.7582 171.8334 53.5063 64.9965 -175.9487 -56.223 -44.4989 74.5558 -165.7184 -173.6806 -54.6259 65.0999 178.6394 -52.0712 63.691 56.3812 -174.3295 -58.5672 -62.2777 67.0116 -177.2262 -176.6067 61.7709 -55.5821 -55.8794 -177.5018 65.1452 63.7173 -57.9051 -175.2581 -50.5696 -170.0421 68.6625 -179.5027 61.0249 -60.2705 64.4254 -55.047 -176.3425 52.0951 -70.0099 173.2476 -178.1667 59.7283 -57.0143 -62.8985 174.9965 58.2539 47.7815 -134.219 166.3652 -15.6353 -73.7444 104.2551 163.7971 42.8445 -73.5152 45.0463 -75.9064 167.7339 -73.7415 165.3058 48.9461 -55.3701 65.3053 -175.2131 64.2552 -175.0694 -55.5878 -175.8476 -55.1722 64.3094 20.6415 -100.375 141.8746 145.6445 24.6281 -93.1224 -92.8702 146.1134 28.363 86.9833 -93.3476 -32.3072 147.3618 -154.7682 24.9008 -54.643 68.0692 -176.5502 65.8782 -171.4097 -56.029 -177.4264 -54.7143 60.6663 8.6175 128.1379 -111.7059 130.0776 -110.402 9.7542 -110.382 9.1385 129.2946 52.7498 -67.3358 176.3461 174.9032 54.8176 -61.5005 -68.1298 171.7846 55.4665 -50.268 69.4796 -174.2831 131.6808 -108.5716 7.6657 -4.9976 178.1246 172.9406 -3.9371 -54.5925 -176.4339 65.1806 66.2877 -55.5537 -173.9391 -177.5216 60.637 -57.7485 -12.8148 -131.0678 108.8179 167.5079 49.2549 -70.8594 -149.9341 32.789 -26.4841 156.2389 88.6257 -88.6512 178.8453 -3.8675 -4.1403 173.1469 79.9486 -38.2883 -160.942 -100.1724 141.5907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.24369999999976 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4275768 0.0780663 0.0702379 -9.99297 -9.97128 -9.96819 -9.92953 -9.92593 -9.92271 -9.91270 -9.91094 -9.90407 -9.90366 -9.90332 -9.90194 -9.90088 -9.89984 -9.89856 -9.89802 -9.89666 -9.89566 -9.89444 -9.89271 -9.89079 -9.88658 -1.04296 -0.97928 -0.95831 -0.95412 -0.81126 -0.79292 -0.74490 -0.73476 -0.72836 -0.70906 -0.69450 -0.68164 -0.66795 -0.65920 -0.63934 -0.62543 -0.61043 -0.58060 -0.56773 -0.55829 -0.54341 -0.52517 -0.51332 -0.50078 -0.49396 -0.48086 -0.47060 -0.45980 -0.45540 -0.44506 -0.43930 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0.34094 0.34284 0.34823 0.35818 0.36409 0.37048 0.37783 0.38428 0.38741 0.39043 0.39375 0.40319 0.40577 0.41750 0.41924 0.42692 0.43259 0.43922 0.44223 0.44505 0.45915 0.46196 0.46592 0.47216 0.47565 0.48267 0.48419 0.48994 0.50245 0.51274 0.51974 0.52785 0.53336 0.53394 0.54170 0.54563 0.55335 0.56268 0.56626 0.57644 0.58144 0.58392 0.59280 0.59398 0.60500 0.61520 0.62844 0.63607 0.63754 0.64435 0.65155 0.65986 0.67463 0.68894 0.70305 0.71868 0.73415 0.75122 0.78499 0.79000 0.80104 0.80586 0.81877 0.82767 0.83416 0.84742 0.85377 0.86440 0.86815 0.87544 0.88724 0.89025 0.89725 0.90070 0.93846 0.94849 0.95338 0.96236 0.96826 0.97537 0.98133 0.98730 1.00603 1.01521 1.01585 1.02124 1.04130 1.05622 1.06721 1.06886 1.07652 1.08300 1.09160 1.09678 1.11008 1.11840 1.12582 1.13754 1.13995 1.15017 1.16103 1.17394 1.18576 1.19532 1.19967 1.21143 1.22763 1.23393 1.24761 1.27291 1.28095 1.29251 1.30575 1.32711 1.33100 1.34097 1.35026 1.38032 1.40487 1.42534 1.44658 1.48683 1.49863 1.57965 1.62558 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-0.20914 0.01212 -0.05351 -0.32828 0.47830 -0.90520 -0.36992 -0.12913 -0.09599 0.06990 -0.07750 0.05964 0.25770 -0.25882 0.13582 0.13449 0.02966 0.01239 0.21286 0.09868 -0.18858 0.08346 0.36471 0.01229 0.12922 -0.39131 0.08707 -0.01948 -0.03314 0.07499 0.00409 0.02858 -0.06756 0.00762 -0.01031 0.00730 0.01016 0.04843 0.01563 -0.01063 -0.00548 -0.01449 -0.02302 0.01169 0.00258 0.00217 0.00065 -0.00003 -0.00208 -0.00152 0.00096 0.00211 0.00973 0.00002 0.00013 -0.00049 -0.00034 0.00006 -0.00013 0.00046 0.00008 -0.00069 -0.00059 0.00120 -0.00028 0.00008 0.00226 0.00321 0.00156 -0.00002 -0.00031 0.00046 0.00007 0.00000 0.00021 0.00021 0.00002 -0.00015 0.00004 0.00002 -0.00007 0.00002 0.00002 0.00005 0.00349 0.00002 0.00009 -0.00001 0.00002 0.00009 0.00003 0.00001 0.00002 0.00001 0.00007 0.00001 0.00002 -0.00861 0.00444 -0.01380 0.00002 -0.00014 -0.00031 -0.00057 -0.00004 0.00006 0.00092 -0.00235 0.00510 -0.00332 0.00540 0.00542 0.00329 0.00004 -0.00093 -0.01206 -0.01701 -0.00095 0.01444 -0.01777 0.00197 0.00285 -0.01342 0.00041 -0.01250 -0.00952 0.01308 -0.00967 0.01140 -0.00070 -0.00024 -0.00082 0.00161 0.00725 0.00329 0.00211 0.00487 -0.01324 0.01641 0.00880 -0.00104 -0.11360 -0.16329 -0.00815 -0.01842 0.00505 0.00914 0.01121 -0.00933 -0.00159 0.01534 0.00162 0.00588 -0.03695 -0.03817 -0.01425 0.00135 0.00091 0.00373 -0.00175 -0.00169 -0.00090 0.00034 -0.00009 -0.00074 -0.00260 0.00155 -0.00023 -0.00102 0.00147 0.00008 -0.00061 0.00275 0.00054 0.00275 -0.25000 0.31505 0.14935 -0.05887 -0.12750 -0.15199 0.01859 0.03505 0.23572 0.03224 -0.40244 -0.07105 -0.12708 0.04972 -0.07846 0.07598 0.02375 -0.19253 0.12154 -0.07180 -0.21659 -0.15645 -0.45222 0.11046 0.18613 -0.59549 1.11728 -0.44557 -0.53208 0.52568 -0.76475 0.05476 -0.56912 -0.43757 -0.08168 0.40430 0.39922 -0.56086 0.02298 0.09962 0.07425 0.27272 -0.16967 -0.23113 0.15280 -0.01032 0.06975 -0.03505 0.18841 0.13749 -0.03773 0.03249 -0.15076 0.11695 -0.14070 0.24021 0.89351 0.18263 -0.24834 -0.28325 -0.10251 -0.13044 -0.16125 -0.05458 -0.05629 0.01787 0.11880 -0.03908 -0.08650 -0.00823 0.02930 -0.03196 0.08187 0.04216 -0.05276 0.09136 0.13566 0.15264 -0.05887 -0.08659 0.23579 0.23810 0.24799 0.06198 0.12387 -0.02696 -0.06264 -0.01315 0.04964 0.11688 -0.13109 -0.15366 -0.05057 -0.06643 -0.00406 0.00508 -0.04763 0.04508 -0.00386 -0.00577 0.13759 -0.00044 -0.10749 0.00999 0.03455 -0.09285 0.04637 0.10508 -0.59380 0.20279 0.22819 0.05412 0.04195 0.14899 0.21038 0.12959 -0.02874 -0.13498 -0.00935 0.27473 -0.31518 0.26753 0.07076 0.05561 0.10055 -0.04204 0.13866 0.10437 -0.37414 -0.05848 -0.07335 0.22894 -0.03974 -0.15635 0.07875 -0.33804 0.06511 0.05581 -0.92030 -0.61716 -0.92572 -0.09622 -0.06240 -0.20029 -0.10314 -0.41422 -0.23706 0.52146 0.08673 -0.05834 -0.42078 0.01820 0.22058 0.14906 0.32580 -0.06937 0.07468 0.15746 -0.17632 0.23208 -0.02685 0.11531 0.36331 -0.88458 1.74068 0.83545 0.01215 0.04653 -0.07741 0.03271 -0.03055 -0.22967 0.21180 -0.12392 -0.12289 -0.01437 -0.01983 -0.17726 -0.09472 0.17364 -0.10308 -0.34883 -0.00307 -0.12266 0.34018 -0.07559 0.01373 0.03836 -0.05101 0.02605 -0.00987 0.01313 0.01339 0.05591 0.02743 -0.02110 -0.25596 -0.08449 0.04028 0.02071 0.00503 0.11240 -0.06295 -0.01904 -0.00492 0.00281 -0.00610 0.03135 0.02350 -0.01130 -0.02817 -0.12520 -0.00556 -0.00674 0.00727 0.00437 -0.00025 0.00071 -0.00122 -0.00213 0.00370 -0.00110 -0.00302 0.00185 -0.00038 -0.01448 -0.03552 -0.00926 0.00006 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 59 H 1S 2S 1 2.3786 1.4829 -1.2476 3.0681 -211.1478 -166.3485 -162.3837 -13.4611 12.8501 11.8336 -31.1878 13.6115 17.5763 -13.4611 12.8501 11.8336 442.9306 19.7632 13.2166 -44.9747 74.1561 -96.7149 0.1405 6.6099 -12.7925 26.2204 -17927.4968 -2760.6508 -835.2647 -966.8571 441.5951 129.8598 31.1034 -6.8582 -6.6977 -3369.2719 -2909.4911 -604.5309 425.9934 -70.4626 21.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5106629 0.0730627 0.0681266 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= 311 312 315 315 315 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 20922 LenP2D= 64311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.60D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 305 305 306 307 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.30600643394 -1194.52597696636 -0.219970532418 -1194.72877314063 -0.202796174274 -1193.44277634289 1.285996797747 -1194.83120164339 -1.388425300505 -1194.94882974009 -0.117628096705 -1194.95552086254 -0.006691122446 -1194.95604786357 -0.000527001032 -1194.95608323059 -0.000035367017 -1194.95610032475 -0.000017094157 -1194.95635064417 -0.000250319420 -1194.95635089498 -0.000000250812 -1194.95635120827 -0.000000313296 -1194.95635163278 -0.000000424502 -1194.95635168005 -0.000000047277 -1194.95635168169 -0.000000001640 -1194.95635168189 -0.000000000200 -1194.95635168189 0.000000000006 -1194.95635168195 -0.000000000061 -1194.95635168 19 1.190546755665e+03 -7.954742165813e+03 2.983880209772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35824724e-01 5.83413627e-01 -4.90846599e-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 59 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021211528 0.020295725 -0.028571060 0.015773281 0.009912150 -0.017109547 -0.052058388 -0.015808747 0.024890961 -0.022544763 -0.023598693 0.030565677 -0.008733572 0.002425073 -0.007502928 -0.006063442 -0.012644795 -0.002942146 -0.001067487 -0.003520539 0.008216596 0.003101623 0.003436317 -0.004906402 0.001730136 -0.007565743 0.004039995 0.008204952 0.005835098 0.006076477 -0.001523627 -0.000021669 -0.000834386 -0.004440385 0.001138442 -0.000832124 -0.005325722 0.006453589 0.001463712 0.001522357 0.013202910 0.005406057 0.005780949 0.001565889 -0.003826461 -0.001164051 0.002449682 0.002831981 0.020587925 0.014239497 -0.006079898 -0.003881639 -0.000922975 0.002699004 0.004889761 0.002753793 -0.002771594 -0.000026333 0.001528919 -0.004263035 -0.004665722 -0.010371591 0.011610764 0.005145322 -0.002632904 0.005199819 -0.008361170 -0.020759905 0.001324360 0.024929222 0.020864617 -0.014492131 -0.017653248 0.007093878 0.007815693 0.029861424 0.004634808 -0.021921051 0.004093685 -0.004438153 0.000687572 0.000906679 -0.005815747 0.005957916 0.000844786 0.001442429 -0.008858704 -0.002676201 0.000514916 0.007986899 -0.005227567 -0.007499887 0.004593905 0.000848649 0.000560315 0.008510501 0.005146797 -0.006181655 -0.003763131 -0.000387783 0.000377349 -0.007751966 -0.003105804 -0.006218477 0.001441852 -0.003768817 0.004744274 0.002593520 -0.002499691 0.002706930 -0.005902673 0.006736890 -0.003178518 -0.003898857 0.002701717 0.002010878 0.005025908 0.003016879 0.006547871 -0.000479670 0.000317431 -0.001931596 0.007284125 0.003502357 0.004899075 -0.000047834 0.005093243 -0.002927937 -0.001240771 -0.006638773 -0.001960041 -0.001035336 0.001715131 0.002555473 -0.008458485 -0.007140380 0.000496293 0.001477411 0.002447753 0.001235601 0.006247378 0.005708875 -0.002110356 -0.003564799 0.002431601 0.005971341 -0.002316644 0.004122773 -0.004670210 -0.001168625 -0.005569606 -0.000502594 -0.000667597 -0.005047801 -0.005340211 -0.000207916 -0.002121865 -0.000696319 -0.007799360 -0.005198268 0.004426820 0.003471413 -0.008120516 -0.008110629 0.005112293 -0.003664318 -0.003973107 0.009602632 0.003546954 0.006645316 -0.003574086 0.001372909 0.004128073 -0.007086976 0.001383347 -0.003690346 0.001741773 0.052058388 0.009396928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1194.97977031598 -1194.97986123568 -0.000090919697 -1194.98019649572 -0.000335260046 -1194.98019455347 0.000001942258 -1194.98019749320 -0.000002939739 -1194.98019760432 -0.000000111120 -1194.98019764545 -0.000000041128 -1194.98019764857 -0.000000003113 -1194.98019764884 -0.000000000279 -1194.98019764909 -0.000000000249 -1194.98019764910 -0.000000000004 -1194.98019765 11 1.188947134751e+03 -7.912719260343e+03 2.963928250482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584106353. IVT= 359348 IEndB= 359348 NGot= 2818572288 MDV= 1253263456 LenX= 1253263456 LenY= 1253151459 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810144 -18.768742 -18.764027 -18.740896 -10.034022 -9.998938 -9.976765 -9.969268 -9.934786 -9.934411 -9.929111 -9.921719 -9.916356 -9.912038 -9.911617 -9.909241 -9.908282 -9.908119 -9.906334 -9.906160 -9.904733 -9.904520 -9.902575 -9.900590 -9.900164 -9.899251 -9.888901 -1.013384 -0.964730 -0.934474 -0.932621 -0.805371 -0.787130 -0.740317 -0.731205 -0.715412 -0.704558 -0.690910 -0.676245 -0.665286 -0.654543 -0.635258 -0.623113 -0.610992 -0.580872 -0.566250 -0.553577 -0.543316 -0.523382 -0.509809 -0.499705 -0.487878 -0.474881 -0.456077 -0.453374 -0.451606 -0.442040 -0.436041 -0.426726 -0.423692 -0.417984 -0.412468 -0.408526 -0.401197 -0.397918 -0.389858 -0.383402 -0.379878 -0.375465 -0.371216 -0.365382 -0.364039 -0.359725 -0.358340 -0.354124 -0.349136 -0.344360 -0.340904 -0.335369 -0.334827 -0.331280 -0.324942 -0.322232 -0.317721 -0.313622 -0.312170 -0.304337 -0.300943 -0.298544 -0.293938 -0.289220 -0.284385 -0.279636 -0.278112 -0.266050 -0.261516 -0.254332 -0.232860 -0.230226 -0.211896 -0.188101 -0.087810 -0.077556 -0.047290 0.014963 0.041843 0.052637 0.057743 0.066989 0.069790 0.073078 0.080879 0.087343 0.091887 0.094398 0.101201 0.102637 0.105795 0.109069 0.112488 0.117414 0.119038 0.121375 0.127121 0.127401 0.130134 0.131161 0.134859 0.137436 0.142118 0.145252 0.148072 0.152875 0.154531 0.161484 0.162737 0.166153 0.167585 0.170021 0.172107 0.175787 0.179747 0.186467 0.190820 0.194756 0.196380 0.197411 0.203036 0.207302 0.211267 0.212875 0.220142 0.220922 0.224170 0.231280 0.233378 0.236252 0.242092 0.246615 0.253372 0.253781 0.256207 0.261926 0.264612 0.268419 0.273410 0.286954 0.287804 0.289427 0.295840 0.300659 0.306104 0.312942 0.319828 0.323966 0.331000 0.333862 0.335179 0.343240 0.346753 0.354197 0.358625 0.359534 0.369920 0.372396 0.377246 0.381416 0.386086 0.394322 0.395879 0.400419 0.412426 0.413286 0.422443 0.422778 0.424925 0.432951 0.441230 0.446337 0.457683 0.458629 0.461375 0.467843 0.474833 0.478890 0.491713 0.493101 0.505597 0.514538 0.518884 0.521977 0.531319 0.535931 0.543354 0.550766 0.555678 0.559118 0.565090 0.573695 0.585488 0.588947 0.596338 0.607230 0.615733 0.630279 0.633155 0.646589 0.655632 0.664133 0.672441 0.683561 0.706729 0.718364 0.723380 0.745262 0.778495 0.783275 0.804091 0.810971 0.821315 0.823857 0.824964 0.841131 0.859397 0.869861 0.873203 0.878903 0.883625 0.890989 0.901396 0.914920 0.930311 0.940905 0.946659 0.948454 0.957963 0.971997 0.976617 0.977651 0.998099 1.007169 1.015887 1.019324 1.031318 1.038186 1.062777 1.070845 1.077386 1.079874 1.086707 1.095296 1.110186 1.111828 1.118500 1.122780 1.132787 1.138849 1.144641 1.163580 1.165576 1.180260 1.184141 1.193352 1.204021 1.221051 1.243217 1.252746 1.267395 1.276414 1.290586 1.312498 1.320064 1.330393 1.341607 1.357856 1.383530 1.399711 1.436291 1.455505 1.485144 1.553578 1.628694 1.633917 1.642703 1.705962 1.710699 1.745590 22.364129 22.375004 22.445788 22.510452 22.540610 22.581165 22.592965 22.595461 22.600647 22.605908 22.622562 22.629673 22.641193 22.666102 22.671272 22.675890 22.684868 22.703680 22.716942 22.731229 22.744754 22.760146 22.785099 41.500682 41.519403 41.550993 41.566526 29.115821 29.116583 29.117120 29.117290 15.958366 15.954767 15.956561 15.955989 15.955064 15.958193 15.958879 15.955690 15.957910 15.955908 15.956761 15.956289 15.954859 15.956745 15.956876 15.956879 15.956514 15.952739 15.955242 15.957574 15.955723 15.957192 15.955400 2.468105 2.652040 2.838200 2.620992 1.288516 1.354942 1.413581 1.361673 1.576533 1.450238 1.495442 1.510657 1.477135 1.492221 1.493294 1.399680 1.441480 1.407683 1.415264 1.562162 1.460194 1.489326 1.543911 1.254732 1.397228 1.488281 1.179554 1.182471 1.194731 1.058052 1.097176 1.123122 1.744833 1.195641 1.133648 1.229634 1.284188 1.135735 1.423929 1.508917 1.323107 1.264947 1.185857 1.209144 1.409775 1.473692 1.382197 1.309830 1.251929 1.198706 1.237715 1.549914 1.526166 1.703524 1.283167 1.403913 1.539680 1.415156 1.306565 1.924627 1.380399 1.276769 1.351158 1.401790 1.395151 1.186825 1.329462 2.242426 1.686653 1.494788 2.405121 1.497895 2.288984 2.328461 1.814958 2.049234 2.258225 1.641694 1.990025 1.136683 1.120842 1.205477 1.161246 1.107162 1.153824 1.150234 1.119992 1.036786 1.246728 1.274778 1.331386 1.122029 1.228648 1.282692 1.172235 1.334530 1.170039 1.275493 1.129241 1.224391 1.298242 1.389083 1.163786 1.436316 1.228415 1.259319 1.501057 1.189891 1.347447 1.297543 1.300095 1.241116 1.257162 1.436037 1.301225 1.332703 1.491564 1.345219 1.570559 1.297711 1.460562 1.467974 1.474097 1.427753 1.567239 1.418370 1.475838 1.523136 1.474410 1.493867 1.597074 1.279324 1.594393 1.330963 1.471052 1.727402 1.361258 1.728702 1.871665 1.550609 1.829880 1.337399 1.679060 1.610980 1.464075 1.734094 1.720471 1.838054 1.729437 1.921932 1.758760 1.902580 1.854035 2.286096 2.127128 1.884565 1.991143 1.917636 2.148816 1.903136 2.495654 2.148912 2.517782 2.009505 2.302983 2.062025 2.184328 1.936775 1.910815 1.974310 2.512326 2.251102 2.428080 2.311565 1.790111 2.009343 2.096042 2.191304 2.929627 2.371946 2.254532 2.589052 2.180584 2.058040 2.429178 2.173474 1.940907 2.290385 1.993525 2.083212 2.284985 2.081785 2.059345 2.136099 2.236408 2.052536 2.017627 2.139847 2.508765 2.161229 2.168940 1.989834 2.289907 2.283983 2.140105 2.589182 2.099701 2.123878 2.363404 2.518216 2.286680 2.588661 2.482768 2.481117 2.423896 2.501253 2.668210 2.756722 2.860273 2.732443 2.602817 2.545220 2.709089 2.922197 2.902435 2.920111 2.880604 3.022644 2.965574 2.935392 2.780370 2.843469 3.049566 3.000896 2.916072 2.943796 3.001566 2.768272 2.941793 2.848472 2.828724 2.722442 2.895933 2.813444 2.812917 2.721235 2.755682 2.734757 2.666930 2.755224 2.735007 2.690836 2.790066 2.822433 2.768584 2.866954 2.835440 2.674075 2.710805 2.745042 2.807210 2.775955 2.814138 2.821926 2.918744 2.802552 2.988897 2.876657 3.012711 2.881527 2.862080 3.253318 3.144190 3.154282 3.620792 4.335688 4.034711 5.090645 4.998573 5.088325 57.407924 57.415361 57.417856 57.414745 57.409046 57.387522 57.406245 57.411821 57.410480 57.388066 57.398943 57.396390 57.406879 57.401694 57.380476 57.396338 57.394845 57.375817 57.392882 57.393850 57.396698 57.393812 57.406519 105.847102 105.846357 105.842314 105.842943 1.188947134751D+03 PT50541.300S 2017-04-14T15:48:08.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 1.13250 0.85914 0.97650 0.85818 1.21912 1.15439 1.01232 0.35791 0.32494 0.26246 1.13231 0.85933 0.95072 0.86806 1.06743 1.15707 1.23568 0.21129 0.30333 0.40855 1.13247 0.85920 0.97368 0.84767 1.06049 1.33621 0.99690 0.23712 0.43526 0.32977 1.13249 0.85920 0.97569 0.84299 1.24031 1.11060 1.04622 0.39944 0.31993 0.29995 1.17429 0.81387 0.71881 0.60225 0.87485 0.86807 0.89460 0.03787 0.04832 0.10482 1.17435 0.81383 0.72299 0.51073 0.84268 0.88020 0.86023 -0.02521 -0.03228 -0.17660 1.17427 0.81389 0.71754 0.60616 0.87262 0.86299 0.90395 0.03380 0.04610 0.12088 1.17435 0.81393 0.71768 0.62183 0.84741 0.86213 0.89869 -0.00602 0.04139 0.14054 1.17433 0.81373 0.71488 0.62439 0.86238 0.86497 0.85759 0.00334 -0.06645 -0.09680 1.17424 0.81388 0.72170 0.62279 0.87959 0.88752 0.90173 0.04536 0.07063 0.19466 1.17425 0.81405 0.72059 0.65576 0.88110 0.88333 0.91420 0.14981 0.11650 0.24713 1.17423 0.81407 0.71786 0.66442 0.85759 0.90626 0.91731 0.07703 0.21134 0.21297 1.17423 0.81414 0.72099 0.62949 0.86506 0.89463 0.92740 0.09201 0.15230 0.32059 1.17424 0.81415 0.72017 0.62930 0.88359 0.85803 0.93805 0.12485 0.10479 0.23422 1.17424 0.81412 0.72204 0.64309 0.86426 0.91403 0.90563 0.04802 0.21397 0.20125 1.17418 0.81420 0.72041 0.73725 0.93141 0.93555 0.86734 0.23749 0.27322 0.15822 1.17448 0.81374 0.76051 0.38045 0.91028 0.90548 0.73290 -0.16333 -0.17589 0.10296 1.17419 0.81409 0.72005 0.68956 0.90441 0.88017 0.92129 0.18071 0.13254 0.24066 1.17425 0.81413 0.72086 0.64763 0.87804 0.87966 0.92132 0.09033 0.14324 0.24708 1.17420 0.81418 0.72208 0.72790 0.93256 0.93150 0.86355 0.26321 0.25600 0.14762 1.17456 0.81365 0.78838 0.36949 0.88287 0.83799 0.76597 0.11656 0.07074 0.07909 1.17418 0.81409 0.72441 0.64189 0.87905 0.91066 0.92617 0.08191 0.19136 0.22915 1.17434 0.81388 0.74605 0.62436 0.92054 0.91087 0.81231 0.16619 0.21695 0.24210 1.17458 0.81385 0.79429 0.33561 0.83542 0.92745 0.72664 0.04831 0.04733 0.12844 1.17424 0.81406 0.74532 0.62252 0.77628 0.95747 0.92833 0.05105 0.14772 0.16508 1.17459 0.81403 0.81292 0.19664 0.87302 0.78273 0.80836 0.06427 0.10009 0.11055 1.17413 0.81429 0.72850 0.70284 0.88014 0.95591 0.92912 0.15964 0.21327 0.19867 0.52126 0.24340 0.52455 0.23175 0.51951 0.26866 0.52013 0.22084 0.51902 0.26393 0.52185 0.27070 0.52212 0.24577 0.52128 0.24786 0.52102 0.25662 0.52096 0.23338 0.51471 0.21182 0.52020 0.26440 0.52071 0.24521 0.51847 0.25572 0.51466 0.22880 0.51505 0.25522 0.51855 0.24615 0.51590 0.25426 0.51791 0.24299 0.51814 0.25836 0.51989 0.25651 0.51697 0.25712 0.51576 0.25234 0.51491 0.24531 0.51256 0.24114 0.51407 0.24015 0.51636 0.21246 0.51407 0.22304 0.51199 0.23593 0.50717 0.24168 0.50723 0.24272 0.50826 0.24841 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 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.157459 -0.193768 -0.208772 -0.226809 -0.137760 0.429078 -0.152203 -0.111910 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0.35862 0.35953 0.36992 0.37240 0.37725 0.38142 0.38609 0.39432 0.39588 0.40042 0.41243 0.41329 0.42244 0.42278 0.42493 0.43295 0.44123 0.44634 0.45768 0.45863 0.46138 0.46784 0.47483 0.47889 0.49171 0.49310 0.50560 0.51454 0.51888 0.52198 0.53132 0.53593 0.54335 0.55077 0.55568 0.55912 0.56509 0.57370 0.58549 0.58895 0.59634 0.60723 0.61573 0.63028 0.63316 0.64659 0.65563 0.66413 0.67244 0.68356 0.70673 0.71836 0.72338 0.74526 0.77849 0.78327 0.80409 0.81097 0.82132 0.82386 0.82496 0.84113 0.85940 0.86986 0.87320 0.87890 0.88362 0.89099 0.90140 0.91492 0.93031 0.94091 0.94666 0.94845 0.95796 0.97200 0.97662 0.97765 0.99810 1.00717 1.01589 1.01932 1.03132 1.03819 1.06278 1.07085 1.07739 1.07987 1.08671 1.09530 1.11019 1.11183 1.11850 1.12278 1.13279 1.13885 1.14464 1.16358 1.16558 1.18026 1.18414 1.19335 1.20402 1.22105 1.24322 1.25275 1.26740 1.27641 1.29059 1.31250 1.32006 1.33039 1.34161 1.35786 1.38353 1.39971 1.43629 1.45551 1.48514 1.55358 1.62869 1.63392 1.64270 1.70596 1.71070 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 1.13255 0.85911 0.97774 0.87189 1.17419 1.17839 1.01123 0.34675 0.36667 0.27435 1.13242 0.85927 0.95335 0.89235 0.97737 1.21432 1.22275 0.14913 0.42841 0.41391 1.13255 0.85914 0.97680 0.86730 1.03917 1.33104 0.98995 0.24974 0.44726 0.34199 1.13254 0.85916 0.97677 0.85769 1.29248 1.03226 1.05157 0.43993 0.31414 0.28535 1.17435 0.81389 0.71780 0.61417 0.86645 0.85683 0.88858 0.03267 0.03924 0.09372 1.17442 0.81385 0.72158 0.53154 0.82607 0.87073 0.85507 -0.01940 -0.02636 -0.13414 1.17430 0.81391 0.71591 0.62432 0.86588 0.85956 0.89786 0.03846 0.04075 0.12629 1.17437 0.81394 0.71697 0.63053 0.84453 0.86017 0.89245 -0.00697 0.03887 0.13336 1.17436 0.81374 0.71403 0.63442 0.85883 0.86075 0.85091 0.01094 -0.06557 -0.08394 1.17433 0.81390 0.71914 0.65047 0.85962 0.87603 0.89088 0.03026 0.06374 0.17112 1.17430 0.81408 0.71908 0.67011 0.87360 0.87936 0.90398 0.14450 0.12677 0.23059 1.17426 0.81409 0.71665 0.67851 0.85500 0.90044 0.90980 0.08212 0.20469 0.19898 1.17428 0.81417 0.71961 0.65068 0.85112 0.88748 0.92152 0.09706 0.15642 0.28789 1.17429 0.81418 0.71956 0.64969 0.87915 0.83964 0.93530 0.13280 0.10089 0.22993 1.17428 0.81414 0.72078 0.65831 0.85302 0.90638 0.90117 0.05089 0.20360 0.19943 1.17420 0.81422 0.71941 0.74135 0.92615 0.93037 0.86433 0.23120 0.26939 0.15402 1.17453 0.81376 0.76100 0.40712 0.89907 0.90114 0.72358 -0.14746 -0.17638 0.10407 1.17423 0.81411 0.71869 0.70282 0.89492 0.87467 0.91494 0.17774 0.13262 0.23651 1.17428 0.81415 0.71987 0.66218 0.86794 0.87692 0.91609 0.08917 0.13926 0.23290 1.17423 0.81420 0.72083 0.73658 0.92776 0.92573 0.85479 0.25754 0.25083 0.14802 1.17466 0.81368 0.79205 0.38953 0.85536 0.83201 0.75679 0.08533 0.07212 0.07068 1.17424 0.81411 0.72204 0.66712 0.86716 0.90359 0.91641 0.08857 0.19697 0.21272 1.17438 0.81392 0.74537 0.62991 0.90639 0.90889 0.80876 0.15057 0.20303 0.24470 1.17464 0.81389 0.79259 0.35064 0.82717 0.91867 0.71257 0.04833 0.04385 0.13946 1.17435 0.81404 0.74185 0.66742 0.80346 0.90453 0.90671 0.10413 0.15600 0.16430 1.17472 0.81402 0.81624 0.21609 0.81878 0.76623 0.82839 0.05486 0.10533 0.09535 1.17416 0.81434 0.72763 0.71360 0.90562 0.93467 0.90840 0.17883 0.20451 0.19244 0.51613 0.27221 0.51769 0.25153 0.51377 0.28540 0.51499 0.25185 0.51334 0.28473 0.51547 0.27621 0.51679 0.25923 0.51722 0.25592 0.51653 0.27031 0.51578 0.24662 0.51122 0.22463 0.51556 0.26766 0.51599 0.25535 0.51339 0.26940 0.51147 0.23760 0.51092 0.25915 0.51466 0.26102 0.50954 0.26743 0.51378 0.24984 0.51350 0.26865 0.51578 0.26955 0.51296 0.26551 0.51212 0.25969 0.51150 0.25292 0.50865 0.24557 0.50801 0.26007 0.51112 0.23282 0.51124 0.22561 0.50029 0.23653 0.50059 0.23760 0.50447 0.24913 0.50510 0.25126 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 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.192855 -0.243282 -0.234935 -0.241881 -0.097693 0.386654 -0.157246 -0.098219 0.231533 -0.249479 -0.536362 -0.534545 -0.560228 -0.475446 -0.482001 -0.824620 0.539576 -0.641242 -0.492761 -0.810504 0.157791 -0.562927 -0.585923 0.178183 -0.436789 0.309992 -0.754207 0.211660 0.230777 0.200827 0.233166 0.201925 0.208317 0.223980 0.226853 0.213153 0.237605 0.264146 0.216775 0.228662 0.217209 0.250936 0.229929 0.224318 0.223025 0.236381 0.217845 0.214664 0.221527 0.228197 0.235582 0.245785 0.231916 0.256063 0.263144 0.263179 0.261817 0.246410 0.243643 0.00000 6.54111829e-01 -1.26931170e-01 -6.32140764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6626 -0.3226 -1.6067 2.3345 -228.6774 -157.2515 -163.2069 -23.3131 8.1801 3.3812 -45.6321 25.7937 19.8384 -23.3131 8.1801 3.3812 372.8855 -17.3225 4.7509 -6.0020 -9.1357 -163.4389 -6.1794 -5.3860 2.0989 -16.7785 -20420.0584 -2198.9638 -885.9242 -1515.9625 -68.2964 -135.1182 -52.0801 -93.1248 -55.6577 -3166.1443 -3155.9771 -510.7656 151.5142 -5.5869 -63.8851 0 -1194.9801976 4.181E-9 6.088E-6 -33.9263486,19.177015,14.7493337,-17.3327352,6.081689,2.5138072 C01 [X(C23H32O4)] 0.6541118 -0.1269312 -0.6321408 @ 0.000003255 0.000008798 -0.000004398 0.000012270 0.000004890 -0.000015284 0.000014402 -0.000005809 -0.000006837 0.000002702 0.000004320 0.000012111 0.000006440 0.000000823 0.000003657 -0.000008643 0.000004601 -0.000003238 -0.000007125 0.000000481 0.000005569 -0.000001185 -0.000000137 0.000001453 -0.000003663 0.000002821 -0.000011255 -0.000002154 -0.000005254 0.000005836 0.000001509 0.000004465 0.000000733 0.000006359 0.000006861 -0.000006572 -0.000009673 0.000000476 0.000012714 0.000005053 -0.000000844 0.000005420 -0.000005099 -0.000007844 0.000004128 0.000005811 -0.000001303 0.000007446 -0.000004924 -0.000007606 0.000003093 0.000003155 0.000001680 0.000004896 0.000008308 -0.000001961 -0.000004738 0.000003746 0.000000503 0.000006361 0.000001383 -0.000000867 0.000001352 -0.000008525 -0.000008055 -0.000010813 0.000004280 -0.000000646 -0.000005146 -0.000012510 -0.000016753 0.000005832 -0.000005294 -0.000008405 0.000010491 -0.000015136 0.000005109 -0.000024614 0.000009376 0.000010986 0.000003078 -0.000002022 -0.000002378 0.000002034 -0.000000111 0.000001054 0.000004030 -0.000001038 -0.000005718 -0.000001991 0.000000084 -0.000005445 -0.000001863 0.000002572 -0.000002732 -0.000003096 0.000004160 0.000002020 -0.000005486 0.000002547 0.000004058 -0.000006181 0.000003402 -0.000002158 -0.000006272 -0.000003407 -0.000003636 0.000008398 -0.000003898 0.000000388 0.000009969 -0.000002826 0.000002752 0.000010285 -0.000003011 -0.000004012 0.000010039 -0.000000916 -0.000002716 0.000009073 -0.000001771 -0.000005667 0.000006221 -0.000002276 0.000005791 0.000003739 0.000000201 0.000008324 -0.000000671 -0.000001330 0.000004092 -0.000000521 -0.000002972 0.000000149 0.000007928 -0.000002024 -0.000004852 0.000007511 0.000000913 -0.000005937 -0.000007372 0.000002008 -0.000001366 -0.000008692 -0.000001364 0.000005010 -0.000001345 0.000000855 0.000006980 -0.000004965 0.000000287 0.000003135 -0.000003327 0.000003570 -0.000005011 -0.000011657 0.000005945 0.000002498 -0.000007077 -0.000000893 -0.000007684 0.000001643 0.000003370 0.000000856 -0.000002500 -0.000002899 0.000001844 0.000002296 -0.000001596 0.000012435 -0.000002697 0.000002915 0.000004670 -0.000006067 -0.000002593 0.000001921 -0.000002660 340.24369999999976 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005952 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8829.inp" -scrdir="/scratch/" chk=000005952-Freq.chk nprocshared=12 mem=21GB #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 000005952 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000068 0.083026 0.022418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2564.8636894597 334 776 334 101 101 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 59 59 59 1.00e+00 60 F C23H32O4 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 0 340.24369999999976 AuxInfo=1/0/N:27,20,16,18,15,13,14,22,12,19,11,23,25,26,17,24,7,5,8,10,21,9,6,4,3,1,2/CRV:12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCCCC3CCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s5;s10s13;s7;s6;s9;s15s17;s9;s9;s1s10;s19;s17;s3s22s23;s2s21;s2s4;s26;s5;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5106629 0.0730627 0.0681266 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= 25651 NPrTT= 128934 LenC2= 20922 LenP2D= 64311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.60D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 307 311 311 311 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.35856840053 -1194.55655795220 -0.197989551669 -1194.68576463932 -0.129206687117 -1193.73270509656 0.953059542765 -1194.90391134622 -1.171206249665 -1194.97172617150 -0.067814825275 -1194.97914186296 -0.007415691465 -1194.97978165988 -0.000639796922 -1194.97984339509 -0.000061735207 -1194.97985760124 -0.000014206152 -1194.98008303244 -0.000225431195 -1194.98008342031 -0.000000387871 -1194.98008348622 -0.000000065917 -1194.98008399959 -0.000000513364 -1194.98008405237 -0.000000052782 -1194.98008405583 -0.000000003458 -1194.98008405599 -0.000000000161 -1194.98008405614 -0.000000000156 -1194.98008405617 -0.000000000021 -1194.98008406 19 1.188947738347e+03 -7.912720168289e+03 2.963928656427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584106913. IVT= 359908 IEndB= 359908 NGot= 2818572288 MDV= 1253262896 LenX= 1253262896 LenY= 1253150899 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583764284. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 4.35D+02 1.28D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.96D+02 3.57D+00. 177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.57D-01 5.24D-02. 177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.31D-04 6.41D-04. 90 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.00D-08 5.16D-06. 4 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 7.92D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 8.52D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 804 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.361 -12.304 228.982 -18.939 -1.644 193.779 509.534 -46.620 396.771 -59.071 5.982 389.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8763.800S 2017-04-14T16:00:41.000+02:00 -18.81014 -18.76874 -18.76403 -18.74090 -10.03402 -9.99893 -9.97676 -9.96927 -9.93477 -9.93442 -9.92910 -9.92171 -9.91635 -9.91203 -9.91160 -9.90923 -9.90828 -9.90811 -9.90633 -9.90615 -9.90473 -9.90451 -9.90257 -9.90059 -9.90017 -9.89925 -9.88889 -1.01339 -0.96473 -0.93447 -0.93262 -0.80536 -0.78713 -0.74031 -0.73120 -0.71541 -0.70456 -0.69091 -0.67624 -0.66528 -0.65454 -0.63526 -0.62311 -0.61099 -0.58087 -0.56625 -0.55358 -0.54331 -0.52338 -0.50981 -0.49970 -0.48788 -0.47488 -0.45607 -0.45337 -0.45160 -0.44203 -0.43604 -0.42672 -0.42369 -0.41798 -0.41246 -0.40852 -0.40119 -0.39792 -0.38985 -0.38340 -0.37988 -0.37546 -0.37122 -0.36538 -0.36404 -0.35972 -0.35834 -0.35412 -0.34913 -0.34436 -0.34090 -0.33537 -0.33483 -0.33128 -0.32494 -0.32223 -0.31772 -0.31362 -0.31217 -0.30434 -0.30094 -0.29854 -0.29394 -0.28922 -0.28438 -0.27963 -0.27811 -0.26605 -0.26151 -0.25433 -0.23286 -0.23022 -0.21189 -0.18810 -0.08781 -0.07755 -0.04729 0.01496 0.04184 0.05265 0.05775 0.06700 0.06979 0.07308 0.08088 0.08735 0.09189 0.09440 0.10120 0.10263 0.10580 0.10908 0.11249 0.11742 0.11904 0.12138 0.12712 0.12740 0.13013 0.13116 0.13485 0.13744 0.14212 0.14525 0.14807 0.15289 0.15453 0.16149 0.16274 0.16615 0.16759 0.17002 0.17211 0.17580 0.17975 0.18647 0.19083 0.19476 0.19638 0.19741 0.20304 0.20730 0.21127 0.21288 0.22015 0.22093 0.22418 0.23128 0.23339 0.23625 0.24209 0.24661 0.25337 0.25378 0.25621 0.26193 0.26462 0.26842 0.27341 0.28696 0.28782 0.28945 0.29584 0.30067 0.30611 0.31295 0.31983 0.32398 0.33100 0.33387 0.33518 0.34324 0.34677 0.35420 0.35863 0.35954 0.36993 0.37239 0.37726 0.38142 0.38609 0.39432 0.39588 0.40042 0.41244 0.41330 0.42246 0.42280 0.42493 0.43297 0.44124 0.44634 0.45769 0.45864 0.46138 0.46785 0.47483 0.47890 0.49172 0.49311 0.50560 0.51456 0.51890 0.52198 0.53134 0.53592 0.54336 0.55078 0.55571 0.55913 0.56511 0.57370 0.58549 0.58897 0.59636 0.60724 0.61574 0.63029 0.63316 0.64661 0.65565 0.66415 0.67246 0.68357 0.70677 0.71837 0.72340 0.74527 0.77851 0.78329 0.80408 0.81098 0.82133 0.82385 0.82497 0.84114 0.85941 0.86986 0.87321 0.87889 0.88362 0.89100 0.90140 0.91493 0.93031 0.94091 0.94667 0.94845 0.95797 0.97200 0.97661 0.97765 0.99810 1.00717 1.01588 1.01933 1.03132 1.03819 1.06278 1.07085 1.07739 1.07988 1.08672 1.09530 1.11019 1.11183 1.11850 1.12278 1.13279 1.13886 1.14465 1.16358 1.16558 1.18026 1.18415 1.19336 1.20403 1.22106 1.24322 1.25275 1.26739 1.27641 1.29059 1.31251 1.32007 1.33041 1.34162 1.35786 1.38353 1.39971 1.43629 1.45551 1.48515 1.55359 1.62870 1.63391 1.64270 1.70595 1.71069 1.74558 22.36413 22.37501 22.44580 22.51046 22.54062 22.58117 22.59297 22.59547 22.60065 22.60591 22.62257 22.62968 22.64120 22.66611 22.67128 22.67590 22.68487 22.70369 22.71695 22.73124 22.74476 22.76015 22.78510 41.50068 41.51940 41.55100 41.56652 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 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.192920 -0.243264 -0.234927 -0.241867 -0.097650 0.386928 -0.157317 -0.097984 0.231413 -0.249412 -0.536610 -0.534528 -0.560249 -0.475477 -0.482074 -0.824651 0.539800 -0.641286 -0.493072 -0.810555 0.157942 -0.562670 -0.585745 0.178026 -0.436886 0.309928 -0.754200 0.211593 0.230846 0.200738 0.233154 0.201931 0.208325 0.223984 0.226873 0.213163 0.237605 0.264151 0.216779 0.228665 0.217208 0.250909 0.229897 0.224300 0.223039 0.236376 0.217861 0.214671 0.221586 0.228216 0.235589 0.245757 0.231853 0.256023 0.263149 0.263188 0.261818 0.246412 0.243644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 C C -0.192920 -0.243264 -0.234927 -0.241867 0.113943 0.386928 0.073529 0.102754 0.231413 -0.016257 -0.126355 -0.083672 -0.109481 0.005453 -0.036200 -0.119545 0.539800 -0.181870 -0.060540 -0.125164 0.157942 -0.085060 -0.329721 0.178026 0.089452 0.309928 -0.002326 0.00000 -6.44575541e-01 -1.86700903e-01 6.26957048e-01 3.43360985e+02 -1.23036090e+01 2.28982224e+02 -1.89385602e+01 -1.64437914e+00 1.93778758e+02 -18.4155 -11.9757 -3.0298 -0.0006 -0.0002 0.0006 19.0774 22.9818 31.6918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0081 22.6159 31.6548 40.8277 53.5773 65.5446 73.6650 83.2329 93.8906 113.4392 145.2322 147.5241 165.7898 180.3796 197.1761 202.2573 211.5035 225.8979 230.8962 257.6696 263.7775 274.6320 281.1401 294.0297 301.9384 317.3083 319.7327 354.0499 367.0176 388.7144 412.2610 424.1137 434.2522 445.7986 452.7319 489.8842 497.1241 525.5194 528.1748 547.7429 555.1894 556.8352 595.7238 620.4058 639.1508 647.1262 674.7259 680.9393 731.2606 746.1582 774.0012 784.0387 802.8345 821.1804 827.9305 836.5102 857.4875 882.3629 898.5068 904.7562 914.6883 925.5240 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