Gaussian 09 GINC-KIMIK2125 CBGUSER 000092816 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 363.23080319999974 0 1 AuxInfo=1/0/N:23,18,20,17,24,15,26,22,16,21,25,12,19,27,8,9,14,28,13,7,11,10,1,4,3,5,6,2/CRV:11.3,13.3,14.3,18.3,24.1,27.1/rA:59FOOO1OO1CCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s7;s10;s3s10s12;s8;s11s15;s9;s7;s13;s17s19;s11;s13;s13;s22;s19;s21;s4s24s25;s5s6s26;s8;s9;s12;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s2;s3;s24;s24;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23426.inp" -scrdir="/scratch/" chk=000092816.chk nprocshared=8 mem=31GB #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 000092816 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 19 16 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 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 18.9984033 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 10 11 52 14 53 27 28 59 28 8 11 12 18 9 15 29 10 17 30 13 14 16 21 14 31 32 19 22 23 33 16 34 35 36 37 20 38 39 40 41 42 20 25 43 44 26 45 46 24 47 48 49 50 51 27 54 55 27 56 28 57 58 1.3876 1.4266 0.9725 1.4188 0.9722 1.2291 1.3558 0.981 1.2246 1.5417 1.5632 1.542 1.557 1.5373 1.5256 1.1004 1.5619 1.5377 1.0946 1.5833 1.5581 1.5537 1.5341 1.5463 1.0961 1.097 1.5355 1.5576 1.5467 1.0963 1.5403 1.095 1.0959 1.0966 1.0912 1.5215 1.0964 1.0978 1.0951 1.0962 1.0913 1.5098 1.3435 1.097 1.0969 1.5188 1.0956 1.0979 1.5203 1.0985 1.0967 1.0942 1.0943 1.0971 1.5059 1.0956 1.0944 1.4811 1.0848 1.5084 1.0956 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 11 14 28 8 8 8 11 11 12 7 7 7 9 9 15 8 8 8 10 10 17 1 1 1 9 9 13 2 2 2 7 7 16 7 7 7 14 14 31 10 10 10 19 19 22 3 3 3 10 10 12 8 8 8 16 16 34 11 11 11 15 15 36 9 9 9 20 20 38 7 7 7 40 40 41 13 13 20 17 17 17 19 19 43 11 11 11 26 26 45 13 13 13 24 24 47 13 13 13 49 49 50 22 22 22 27 27 54 19 19 27 21 21 21 28 28 57 4 4 24 5 5 6 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 52 53 59 11 12 18 12 18 18 9 15 29 15 29 29 10 17 30 17 30 30 9 13 14 13 14 14 7 16 21 16 21 21 14 31 32 31 32 32 19 22 23 22 23 23 10 12 33 12 33 33 16 34 35 34 35 35 15 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 20 25 25 19 43 44 43 44 44 26 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 27 54 55 54 55 55 27 56 56 28 57 58 57 58 58 24 25 25 6 26 26 107.7701 107.8183 111.9237 100.5266 107.6477 113.3338 116.6102 108.7806 109.7865 113.39 103.43 108.8319 118.6876 106.0675 105.9686 109.2181 110.1762 109.5599 110.3249 109.8791 107.6646 105.0767 105.505 104.2893 112.6492 112.6686 115.4239 110.9322 109.9146 106.5683 103.1624 115.6154 110.6303 113.1626 110.0862 109.6029 106.7027 110.1709 106.8955 109.0274 108.4868 113.6208 110.0041 106.9119 108.7601 111.885 109.7042 106.6441 113.324 108.4551 106.4555 104.4939 111.8758 111.4537 111.1867 110.3598 107.5129 106.9123 111.4282 114.3493 109.917 107.8836 106.2823 111.861 110.0413 110.1642 108.55 109.4212 106.6522 112.4364 110.5824 113.3595 106.9117 106.0013 107.1618 116.3282 124.1316 119.5096 112.1146 109.4762 108.6724 108.938 111.2953 106.1602 112.3197 111.3425 109.4564 109.209 107.4905 106.8 113.5754 109.8008 110.5551 107.6563 108.6985 106.2558 112.3889 112.0066 111.4949 107.7489 106.7717 106.0658 110.1038 109.1734 111.9291 108.5372 108.8581 108.1605 121.2349 121.9456 116.6961 111.9766 110.5576 112.4323 107.1101 105.9318 108.5663 121.9059 119.9256 118.0411 123.2771 112.9052 123.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 52 52 52 53 53 53 59 59 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 7 7 7 21 21 21 2 2 2 7 7 7 16 16 16 7 7 7 31 31 31 32 32 32 10 10 22 22 23 23 10 10 10 19 19 19 23 23 23 10 10 10 19 19 19 22 22 22 8 8 8 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 13 13 13 25 25 25 13 13 20 20 11 11 11 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 22 22 54 54 55 55 19 19 56 56 21 21 57 57 58 58 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 11 11 11 14 14 14 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 7 16 21 10 12 33 6 26 9 15 29 9 15 29 9 15 29 2 16 21 2 16 21 2 16 21 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 10 17 30 10 17 30 10 17 30 16 34 35 16 34 35 16 34 35 1 13 14 1 13 14 1 13 14 20 38 39 20 38 39 20 38 39 19 22 23 19 22 23 19 22 23 3 12 33 3 12 33 3 12 33 15 36 37 15 36 37 15 36 37 26 45 46 26 45 46 26 45 46 3 10 33 3 10 33 3 10 33 20 25 20 25 20 25 24 47 48 24 47 48 24 47 48 49 50 51 49 50 51 49 50 51 11 36 37 11 36 37 11 36 37 19 43 44 19 43 44 19 43 44 17 43 44 17 43 44 27 56 27 56 28 57 58 28 57 58 28 57 58 27 54 55 27 54 55 27 54 55 4 25 4 25 4 25 4 24 4 24 5 6 5 6 5 6 -62.1634 -175.6093 64.4725 -176.7522 56.5869 -58.3179 -0.4607 -179.2284 176.2859 46.4195 -65.9315 -61.2209 168.9128 56.5618 60.3873 -69.479 178.17 -157.0402 -39.3961 81.4948 86.985 -155.371 -34.4801 -37.7844 79.8597 -159.2494 55.2728 -64.0215 178.6739 167.2234 47.9291 -69.3754 -68.5191 172.1866 54.8821 68.0079 -172.57 -52.2041 -42.8983 76.5238 -163.1103 -171.5898 -52.1677 68.1983 59.3901 -179.2789 -61.0083 -178.9321 -57.6011 60.6695 -59.9878 61.3432 179.6138 -35.1291 -155.5298 84.0596 -161.7075 77.8918 -42.5188 79.2968 -41.1038 -161.5144 62.2106 176.5658 -50.7147 -59.0302 55.3251 -171.9554 -177.5868 -63.2316 69.488 -176.8676 62.3866 -54.9299 -56.1987 -176.9445 65.739 63.7031 -57.0427 -174.3591 63.5017 -56.2902 -177.3765 -50.5934 -170.3852 68.5285 178.0509 58.2591 -62.8272 169.4436 -65.8842 52.0913 -77.1491 47.5231 165.4986 54.1975 178.8697 -63.1548 136.9969 16.8758 -103.6686 18.6402 -101.4809 137.9747 -105.5857 134.2932 13.7488 58.8586 -178.3038 -60.4551 -177.3612 -54.5236 63.3251 -60.5958 62.2417 -179.9095 75.3831 -50.4607 -169.5917 -163.3935 70.7627 -48.3683 -47.7046 -173.5484 67.3206 49.4493 -132.5787 168.2979 -13.7302 -73.7706 104.2014 163.4157 42.8295 -74.0911 44.2361 -76.3501 166.7293 -72.546 166.8677 49.9472 -45.008 76.4652 -164.8518 75.3158 -163.211 -44.5281 -165.9411 -44.4679 74.2151 9.8277 130.9128 -113.6029 130.6875 -108.2273 7.2569 -110.0979 10.9873 126.4715 54.0861 -66.9306 177.53 175.6948 54.6782 -60.8613 -68.2771 170.7063 55.1668 -52.1625 69.1641 -174.1205 129.7665 -108.9069 7.8084 -4.8218 179.3504 173.0896 -2.7383 179.7485 -60.8988 60.616 55.7171 175.0698 -63.4153 -59.7949 59.5578 -178.9274 -55.8338 -174.8923 65.3912 65.9538 -53.1047 -172.8213 -179.3465 61.595 -58.1215 -147.3394 36.7695 -27.893 156.2159 89.6177 -86.2735 176.8485 -7.176 -7.1139 168.8616 -175.8031 5.4368 62.8361 -115.9241 -52.9065 128.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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= 26565 NPrTT= 134067 LenC2= 22534 LenP2D= 69562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.90D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00130 0.00188 0.00239 0.00313 0.00470 0.00517 0.00553 0.00595 0.00700 0.00776 0.00854 0.01124 0.01197 0.01317 0.01363 0.01597 0.01754 0.01962 0.02139 0.02269 0.02442 0.02744 0.02954 0.03274 0.03507 0.03538 0.03747 0.03793 0.03842 0.04009 0.04100 0.04179 0.04334 0.04437 0.04626 0.04666 0.04701 0.04830 0.04897 0.04950 0.04965 0.05113 0.05139 0.05173 0.05240 0.05272 0.05321 0.05417 0.05494 0.05538 0.05616 0.05720 0.05754 0.05804 0.05923 0.06034 0.06693 0.06800 0.06931 0.07311 0.07408 0.07493 0.07745 0.08167 0.08313 0.08343 0.08446 0.08455 0.08524 0.08825 0.09122 0.09347 0.09408 0.09460 0.09573 0.09922 0.11467 0.11693 0.11843 0.12324 0.12614 0.13246 0.13710 0.14100 0.14869 0.15495 0.15831 0.15924 0.15990 0.15998 0.16003 0.16016 0.16058 0.16090 0.16197 0.16375 0.17220 0.17509 0.19012 0.19309 0.19980 0.20468 0.21625 0.21863 0.22603 0.22937 0.23082 0.24309 0.24756 0.24927 0.25062 0.25716 0.26087 0.26423 0.26595 0.26891 0.27239 0.27413 0.27868 0.28251 0.28502 0.28630 0.28824 0.29225 0.29358 0.29641 0.30151 0.30704 0.30855 0.30996 0.32404 0.32629 0.33701 0.33788 0.33881 0.33902 0.33951 0.33966 0.34015 0.34033 0.34050 0.34063 0.34077 0.34088 0.34102 0.34135 0.34149 0.34179 0.34200 0.34223 0.34245 0.34295 0.34312 0.34387 0.34474 0.34719 0.34961 0.35016 0.35144 0.35529 0.36585 0.41581 0.43782 0.50982 0.52301 0.52858 0.52988 0.54722 0.88587 0.92609 RFO step: Lambda=-4.86136238D-08. 1 2 0.00076399 0.00000069 0.00000047 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 2.85049 2.80781 1.87574 2.79465 1.87070 2.39934 2.65082 1.88259 2.36639 2.94554 3.00552 2.92357 2.93651 2.91911 2.92395 2.09929 2.93668 2.92841 2.09477 2.98681 2.95202 2.96196 2.93352 2.93245 2.08807 2.10266 2.91157 2.94736 2.95968 2.09550 2.95439 2.08579 2.09110 2.08470 2.08453 2.92122 2.08958 2.09000 2.08277 2.08950 2.08061 2.86708 2.58918 2.09956 2.08821 2.91738 2.09049 2.09393 2.91466 2.08954 2.08904 2.08545 2.07731 2.08720 2.88759 2.08674 2.09671 2.79012 2.07490 2.86232 2.09755 2.08405 1.89458 1.88727 1.90468 1.75293 1.86946 1.96309 2.04094 1.88594 1.94463 1.99483 1.81284 1.86300 2.06660 1.84146 1.87392 1.92224 1.92502 1.91423 1.92052 1.87625 1.90486 1.82154 1.82454 1.75706 1.99467 2.00904 2.01529 1.97023 1.84722 1.87530 1.80099 1.97953 1.98796 1.98330 1.92044 1.95254 1.85722 1.88431 1.85953 1.88617 1.90084 1.95733 1.93495 1.86610 1.91839 1.89499 1.96021 1.88947 1.97862 1.86153 1.87444 1.81095 1.96156 1.93151 1.95216 1.93882 1.87018 1.87673 1.88992 1.93535 1.95702 1.93870 1.86629 1.97234 1.90629 1.89219 1.90939 1.90582 1.87529 1.94512 1.92821 1.94743 1.85374 1.90530 1.88057 2.03567 2.13558 2.10874 1.97631 1.89379 1.92509 1.88890 1.91888 1.85645 1.97259 1.92766 1.90871 1.91359 1.88057 1.85651 1.98085 1.89382 1.90211 1.88875 1.91243 1.88343 1.95951 1.92680 1.90648 1.88504 1.87342 1.91145 1.95278 1.94177 1.93382 1.89604 1.87644 1.85929 2.16453 2.10000 2.01743 1.95947 1.89821 1.97378 1.87278 1.89534 1.85895 2.13042 2.12481 2.02647 2.12315 1.94309 2.21663 -1.19995 3.12569 0.99556 2.84001 0.63794 -1.42865 0.02106 -3.09543 3.08603 0.80885 -1.16839 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1.86626 1.97246 1.90622 1.89215 1.90942 1.90581 1.87527 1.94514 1.92821 1.94741 1.85375 1.90527 1.88059 2.03571 2.13558 2.10868 1.97633 1.89387 1.92506 1.88894 1.91881 1.85640 1.97264 1.92776 1.90866 1.91359 1.88041 1.85656 1.98088 1.89380 1.90212 1.88875 1.91241 1.88344 1.95955 1.92679 1.90647 1.88516 1.87335 1.91138 1.95273 1.94175 1.93383 1.89609 1.87643 1.85932 2.16460 2.10001 2.01736 1.95930 1.89803 1.97386 1.87276 1.89544 1.85914 2.13050 2.12481 2.02639 2.12321 1.94313 2.21654 -1.19984 3.12574 0.99562 2.84072 0.63852 -1.42800 0.02119 -3.09540 3.08563 0.80838 -1.16892 -1.05783 2.94810 0.97080 1.08432 -1.19293 3.11295 -2.65661 -0.67078 1.48848 1.61215 -2.68520 -0.52595 -0.59777 1.38807 -2.73587 0.97912 -1.10123 3.11855 2.92803 0.84768 -1.21572 -1.17443 3.02841 0.96500 1.17231 -3.05428 -0.96259 -0.74667 1.30993 -2.88157 -3.01161 -0.95501 1.13668 0.97112 3.09428 -1.09041 3.11621 -1.04382 1.05468 -1.07000 1.05315 -3.13154 -0.62383 -2.73601 1.45706 -2.85744 1.31357 -0.77655 1.34563 -0.76655 -2.85667 1.11398 3.09614 -0.79411 -1.01177 0.97039 -2.91986 -3.08439 -1.10223 1.29070 -3.03045 1.12301 -0.91529 -0.90634 -3.03607 1.20882 1.14861 -0.98111 -3.01941 1.05366 -1.04976 3.10618 -0.92667 -3.03010 1.12584 2.96633 0.86291 -1.26434 2.90162 -1.19007 0.86910 -1.43497 0.75652 2.81569 0.94896 3.14045 -1.08356 2.37695 0.25897 -1.78347 0.30355 -1.81443 2.42631 -1.85011 2.31509 0.27265 1.01225 -3.11985 -1.08238 -3.08103 -0.92994 1.10752 -1.02773 1.12336 -3.12236 1.29537 -0.86084 -2.91247 -2.87175 1.25523 -0.79640 -0.88121 -3.03742 1.19413 0.86728 -2.35981 2.94932 -0.27777 -1.24302 1.81307 2.84484 0.74468 -1.30203 0.77163 -1.32854 2.90794 -1.28766 2.89536 0.84865 -1.00262 1.10196 -3.07854 1.06188 -3.11672 -1.01403 -3.11986 -1.01528 1.08741 0.18894 2.26442 -1.93175 2.30743 -1.90028 0.18673 -1.88695 0.18853 2.27554 0.85692 -1.24063 3.01548 2.98484 0.88729 -1.13978 -1.25050 2.93513 0.90806 -0.86148 1.23887 -3.02346 2.36421 -1.81863 0.20222 -0.06303 3.13393 2.98957 -0.09666 -2.72067 -0.65117 1.41028 1.40360 -2.81008 -0.74863 -0.60993 1.45958 -2.76216 -0.94019 -3.06460 1.15357 1.16283 -0.96158 -3.02659 -3.07079 1.08798 -0.97703 -2.61138 0.58794 -0.46092 2.73840 1.54475 -1.53911 3.10258 -0.09653 -0.09200 2.99207 -2.74018 0.42807 1.45866 -1.65627 -0.54458 2.62367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004152 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.795872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 10 11 52 14 53 27 28 59 28 8 11 12 18 9 15 29 10 17 30 13 14 16 21 14 31 32 19 22 23 33 16 34 35 36 37 20 38 39 40 41 42 20 25 43 44 26 45 46 24 47 48 49 50 51 27 54 55 27 56 28 57 58 1.5084 1.4858 0.9926 1.4789 0.9899 1.2697 1.4028 0.9962 1.2522 1.5587 1.5905 1.5471 1.5539 1.5447 1.5473 1.1109 1.554 1.5496 1.1085 1.5806 1.5621 1.5674 1.5524 1.5518 1.105 1.1127 1.5407 1.5597 1.5662 1.1089 1.5634 1.1038 1.1066 1.1032 1.1031 1.5458 1.1058 1.106 1.1022 1.1057 1.101 1.5172 1.3701 1.111 1.105 1.5438 1.1062 1.1081 1.5424 1.1057 1.1055 1.1036 1.0993 1.1045 1.528 1.1043 1.1095 1.4765 1.098 1.5147 1.11 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 11 14 28 8 8 8 11 11 12 7 7 7 9 9 15 8 8 8 10 10 17 1 1 1 9 9 13 2 2 2 7 7 16 7 7 7 14 14 31 10 10 10 19 19 22 3 3 3 10 10 12 8 8 8 16 16 34 11 11 11 15 15 36 9 9 9 20 20 38 7 7 7 40 40 41 13 13 20 17 17 17 19 19 43 11 11 11 26 26 45 13 13 13 24 24 47 13 13 13 49 49 50 22 22 22 27 27 54 19 19 27 21 21 21 28 28 57 4 4 24 5 5 6 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 52 53 59 11 12 18 12 18 18 9 15 29 15 29 29 10 17 30 17 30 30 9 13 14 13 14 14 7 16 21 16 21 21 14 31 32 31 32 32 19 22 23 22 23 23 10 12 33 12 33 33 16 34 35 34 35 35 15 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 20 25 25 19 43 44 43 44 44 26 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 27 54 55 54 55 55 27 56 56 28 57 58 57 58 58 24 25 25 6 26 26 108.5512 108.1329 109.13 100.4354 107.1122 112.4768 116.9371 108.0563 111.4189 114.2956 103.8683 106.7418 118.4073 105.5079 107.3678 110.1363 110.2954 109.6775 110.038 107.5013 109.1404 104.3664 104.5384 100.672 114.2861 115.1097 115.4675 112.8857 105.8378 107.4467 103.1889 113.4186 113.9015 113.6345 110.0331 111.8725 106.4108 107.9629 106.5432 108.0698 108.9101 112.147 110.8647 106.9195 109.9158 108.5747 112.3118 108.2588 113.3667 106.658 107.3977 103.7597 112.3894 110.6674 111.8507 111.0862 107.1535 107.529 108.2844 110.8872 112.1289 111.0792 106.9308 113.007 109.2224 108.4143 109.4 109.1955 107.4464 111.447 110.4784 111.5798 106.2114 109.1656 107.7487 116.6354 122.3595 120.8217 113.2342 108.506 110.2994 108.2259 109.9439 106.3665 113.0211 110.4467 109.3611 109.6406 107.7486 106.3701 113.4942 108.5078 108.983 108.2174 109.5743 107.9126 112.2719 110.3973 109.233 108.0047 107.3388 109.518 111.886 111.2553 110.8 108.6353 107.5119 106.5296 124.0186 120.321 115.5904 112.2695 108.7592 113.0894 107.3023 108.5949 106.5102 122.0638 121.7424 116.1081 121.6478 111.3306 127.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 52 52 52 53 53 53 59 59 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 7 7 7 21 21 21 2 2 2 7 7 7 16 16 16 7 7 7 31 31 31 32 32 32 10 10 22 22 23 23 10 10 10 19 19 19 23 23 23 10 10 10 19 19 19 22 22 22 8 8 8 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 13 13 13 25 25 25 13 13 20 20 11 11 11 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 22 22 54 54 55 55 19 19 56 56 21 21 57 57 58 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 11 11 11 14 14 14 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 7 16 21 10 12 33 6 26 9 15 29 9 15 29 9 15 29 2 16 21 2 16 21 2 16 21 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 10 17 30 10 17 30 10 17 30 16 34 35 16 34 35 16 34 35 1 13 14 1 13 14 1 13 14 20 38 39 20 38 39 20 38 39 19 22 23 19 22 23 19 22 23 3 12 33 3 12 33 3 12 33 15 36 37 15 36 37 15 36 37 26 45 46 26 45 46 26 45 46 3 10 33 3 10 33 3 10 33 20 25 20 25 20 25 24 47 48 24 47 48 24 47 48 49 50 51 49 50 51 49 50 51 11 36 37 11 36 37 11 36 37 19 43 44 19 43 44 19 43 44 17 43 44 17 43 44 27 56 27 56 28 57 58 28 57 58 28 57 58 27 54 55 27 54 55 27 54 55 4 25 4 25 4 25 4 24 4 24 5 6 5 6 5 -68.7523 179.0888 57.0416 162.7204 36.551 -81.8556 1.2066 -177.3553 176.8166 46.3438 -66.9436 -60.5903 168.9369 55.6495 62.1541 -68.3187 178.3939 -152.2224 -38.4453 85.2653 92.3614 -153.8615 -30.1509 -34.2584 79.5187 -156.7707 56.1039 -63.093 178.6803 167.7593 48.5624 -69.6643 -67.2951 173.508 55.2813 67.1335 -175.0336 -55.1893 -42.8074 75.0255 -165.1302 -172.5777 -54.7448 65.0995 55.618 177.2665 -62.5003 178.5157 -59.8358 60.3974 -61.3344 60.3141 -179.4527 -35.7738 -156.7917 83.4519 -163.7509 75.2313 -44.5252 77.0625 -43.9553 -163.7117 63.842 177.4117 -45.4965 -57.9595 55.6102 -167.298 -176.7073 -63.1377 73.9541 -173.6486 64.3306 -52.4603 -51.9418 -173.9626 69.2465 65.7956 -56.2252 -173.0162 60.3693 -60.147 177.97 -53.0985 -173.6149 64.5022 169.9673 49.4509 -72.432 166.2737 -68.1715 49.8148 -82.1861 43.3687 161.355 54.3919 179.9467 -62.067 136.1816 14.8223 -102.2017 17.3871 -103.9723 139.0038 -106.0044 132.6362 15.6122 58.016 -178.742 -62.0093 -176.508 -53.266 63.4667 -58.868 64.374 -178.8933 74.1816 -49.349 -166.9051 -164.5738 71.8956 -45.6605 -50.5243 -174.0549 68.389 49.6946 -135.194 168.9813 -15.9073 -71.2181 103.8933 162.9846 42.6542 -74.6134 44.2041 -76.1263 166.6061 -73.7886 165.881 48.6134 -57.3844 63.1894 -176.3295 60.8998 -178.5263 -58.0453 -178.6912 -58.1173 62.3637 10.8479 129.7696 -110.6489 132.2273 -108.851 10.7305 -108.0906 10.8311 130.4126 49.1112 -71.0624 172.7934 171.0323 50.8587 -65.2855 -71.6337 168.1927 52.0485 -49.3688 70.9642 -173.2458 135.4395 -104.2275 11.5626 -3.6218 179.5563 171.2893 -5.5327 -155.8236 -37.2362 80.8667 80.4895 -160.9232 -42.8202 -34.8788 83.7085 -158.1885 -53.8623 -175.5815 66.1033 66.6324 -55.0868 -173.4021 -175.9363 62.3445 -55.9707 -149.6306 33.6815 -26.4169 156.8952 88.4964 -88.1914 177.7788 -5.5218 -5.2628 171.4366 -157.1781 24.3549 83.3795 -95.0875 -31.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.30601 -0.12422 0.28478 0.23179 0.48195 -0.07882 -0.05738 0.08457 -0.01936 0.35936 0.03065 0.24071 0.05867 0.12855 -0.11587 -0.00117 0.02567 -0.16205 -0.00905 -0.09971 -0.15007 0.18046 -0.07991 -0.03495 0.12194 -0.20402 0.01426 -0.15326 0.07516 0.15440 -0.04726 -0.04100 0.18852 0.22687 0.03615 0.08273 0.13814 0.06965 -0.28933 -0.21460 0.20055 0.11685 -0.08992 0.21039 0.13024 0.26452 0.21275 -0.49369 -0.10563 0.17921 0.13674 -0.02106 -0.02466 0.15516 -0.19858 0.10066 0.04398 0.00901 0.14280 -0.15767 0.05149 -0.02935 0.04095 -0.03274 -0.01854 -0.02435 -0.03984 0.09740 -0.00671 -0.09621 0.04749 -0.09457 -0.01020 -0.04431 -0.03749 0.04158 -0.16169 -0.03205 0.11909 0.00915 0.02941 0.09447 0.07269 0.05854 0.05927 -0.02825 -0.03728 -0.04185 -0.01170 -0.01321 0.08369 0.13279 0.28561 -0.35849 -1.02316 -0.12463 -0.35528 -0.04736 0.27572 0.23373 -0.31126 -0.18640 -0.77121 0.31617 -0.73959 -0.56498 -0.60397 0.61882 -0.59082 0.61314 0.40799 -0.52381 -0.21363 -0.22295 -0.19220 -0.04233 0.01133 -0.01080 0.15210 -0.03575 0.00227 0.00996 0.04558 0.05983 0.11437 -0.01521 -0.18903 0.22242 0.36893 -0.17837 0.09495 -0.29729 0.00192 0.05314 -0.07774 -0.18770 -0.02346 0.00172 -0.15303 0.03036 -0.04532 -0.00816 0.03773 -0.10285 0.04625 0.06725 0.03184 -0.17547 0.09024 0.04925 0.11606 -0.05212 -0.20068 -0.05179 0.22431 0.09155 0.26013 0.21077 -0.12562 -0.10716 -0.06843 0.16472 -0.05097 0.07112 -0.07703 -0.01820 0.36836 0.00188 -0.01260 -0.03740 0.00056 0.00192 0.02631 0.02729 -0.02763 -0.03168 0.00253 -0.00440 -0.01831 0.02585 0.00185 0.00326 -0.04086 0.03442 0.01730 0.00856 -0.00413 0.02113 -0.00190 0.00478 -0.00494 0.00341 -0.00079 -0.00235 0.00028 0.00012 0.00001 -0.00116 -0.00014 1 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 4.2271 -3.7714 1.1675 5.7840 -195.8836 -181.3062 -149.1349 27.1107 -0.9435 -3.7092 -20.4420 -5.8646 26.3067 27.1107 -0.9435 -3.7092 281.0621 16.5412 27.8062 64.0178 -35.9488 24.2266 -8.1010 -8.2705 -10.4636 -25.3753 -13623.9465 -2397.9295 -1580.7514 1548.2933 37.4479 288.9940 -27.8940 75.3866 -77.2776 -2575.6272 -2236.7252 -643.8491 -13.3555 -57.5802 -72.3647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.23080319999974 AuxInfo=1/0/N:23,18,20,17,24,15,26,22,16,21,25,12,19,27,8,9,14,28,13,7,11,10,1,4,3,5,6,2/CRV:11.3,13.3,14.3,18.3,24.1,27.1/rA:59FOOO1OO1CCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s7;s10;s3s10s12;s8;s11s15;s9;s7;s13;s17s19;s11;s13;s13;s22;s19;s21;s4s24s25;s5s6s26;s8;s9;s12;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s2;s3;s24;s24;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466343 0.0882023 0.0844908 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= 324 324 324 326 326 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 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= 26565 NPrTT= 134067 LenC2= 22409 LenP2D= 69052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.86D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 325 325 325 325 326 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1330.54522305107 -1330.77651485493 -0.231291803861 -1331.00573725993 -0.229222404992 -1327.45088421519 3.554853044741 -1330.66444907646 -3.213564861277 -1331.13368827554 -0.469239199077 -1331.18271376760 -0.049025492061 -1331.20216004173 -0.019446274130 -1331.20476774626 -0.002607704531 -1331.20488087586 -0.000113129595 -1331.20489014976 -0.000009273901 -1331.20530950574 -0.000419355978 -1331.20531029454 -0.000000788801 -1331.20531006861 0.000000225925 -1331.20531048633 -0.000000417721 -1331.20531049492 -0.000000008587 -1331.20531049635 -0.000000001429 -1331.20531049658 -0.000000000227 -1331.20531049652 0.000000000058 -1331.20531050 19 1.326444728107e+03 -9.008543426604e+03 3.402578409319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667511. IVT= 374348 IEndB= 374348 NGot= 4160749568 MDV= 2440258690 LenX= 2440258690 LenY= 2440141285 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66306682e+00 -1.48377000e+00 4.59314845e-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 9 8 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 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 0.013360969 0.058390972 -0.003289417 0.024433398 -0.025438269 -0.002287827 -0.023383898 -0.028894896 -0.005943250 -0.043356269 0.041298288 -0.004699399 0.027084366 -0.007685143 -0.015029512 -0.021024673 0.036667730 0.020936026 -0.009422939 0.002262419 0.003659059 -0.008221323 -0.004237805 0.001483527 0.004267019 0.004760334 -0.003878074 -0.012216469 -0.057229640 -0.002222171 -0.005081931 0.010791297 -0.012680603 0.003240030 0.006771330 -0.011995879 -0.005583736 0.003592196 0.008727005 0.012793049 0.016245840 0.001776035 -0.005046170 -0.003127849 -0.007913904 -0.000119602 -0.008219467 -0.005445907 0.003737738 -0.002017529 0.000588680 0.001541573 0.000611306 -0.006670282 0.021153837 -0.012607612 -0.008465000 -0.003248716 0.003118477 -0.000790193 -0.005484714 0.004753420 0.002070818 0.007855316 -0.001906361 0.001637664 -0.002339285 -0.007243342 0.001527836 0.005822836 0.003152004 0.002204375 -0.011758929 0.007321464 0.018057595 0.008103465 0.007360800 -0.000869980 0.023280165 -0.025274514 -0.009708887 -0.010966720 -0.029042314 -0.001782345 0.000572188 0.006206570 0.004140958 -0.002091707 -0.007395355 0.002995728 0.002853929 0.006373693 -0.000750868 -0.000461697 -0.002084126 0.010756157 -0.004063827 0.013807940 0.001711324 -0.001515898 0.001866455 -0.005703995 -0.004118859 -0.005667605 -0.001868070 0.004569447 -0.003747040 0.003695088 0.007693998 0.005786628 0.001708737 0.004434049 -0.003766565 -0.003612769 0.001894229 0.005601336 0.000898589 0.006708941 -0.000722916 -0.003471131 0.002367371 -0.001725659 0.004344907 -0.007250620 0.002604640 0.002375686 -0.001148140 -0.008956008 0.000318237 -0.005640177 0.003090774 -0.002751303 -0.004314871 0.004271765 -0.001839409 -0.002590024 0.002900980 0.006123378 0.003425774 0.003858730 -0.002119184 0.002993635 -0.005359502 0.004072768 0.003299929 -0.004318286 -0.002285642 0.005387711 -0.000392249 0.003556642 -0.005318918 0.002986583 -0.004139089 0.000283015 0.000702195 0.017142018 0.006190015 -0.006077100 0.012341749 -0.005522138 0.002498731 0.003460023 -0.004781695 -0.006697971 0.001094215 -0.002730597 0.002888135 -0.006258210 0.004304465 -0.007548034 -0.001219478 0.002979466 -0.006380193 -0.006741438 0.002172616 0.011220320 0.003028391 0.058390972 0.011727249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.23650943636 -1331.23653740788 -0.000027971524 -1331.23653697941 0.000000428472 -1331.23653763298 -0.000000653568 -1331.23653767429 -0.000000041309 -1331.23653768735 -0.000000013068 -1331.23653768826 -0.000000000906 -1331.23653768851 -0.000000000251 -1331.23653768849 0.000000000025 -1331.23653769 9 1.324719624897e+03 -8.935052907931e+03 3.366826372985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667511. IVT= 374348 IEndB= 374348 NGot= 4160749568 MDV= 2440258690 LenX= 2440258690 LenY= 2440141285 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V 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22.585616 22.599035 22.606478 22.618412 22.624695 22.649000 22.649846 22.665550 22.681080 22.684211 22.692051 22.704404 22.719846 22.744654 22.749892 22.765856 22.796683 41.443125 41.522856 41.527494 41.571853 41.578584 53.073516 37.167786 29.116132 29.117611 29.117247 29.117185 29.117297 15.957664 15.959196 15.956584 15.958248 15.960407 15.957423 15.954688 15.957701 15.955231 15.955814 15.955306 15.956057 15.955884 15.955925 15.956714 15.957219 15.952606 15.956303 15.956524 15.955224 15.955370 15.955379 3.627513 2.510437 2.520123 2.852859 2.487514 2.620773 1.453358 1.398950 1.485336 1.425970 1.541453 1.465661 1.505037 1.538825 1.525653 1.578150 1.431553 1.487251 1.573911 1.412218 1.421606 1.520549 1.679482 1.565197 1.414793 1.683034 1.551699 1.288774 1.260120 1.341305 1.296628 1.261446 1.207630 1.242644 1.470783 1.621578 1.347813 1.586028 1.587131 1.389322 1.359293 1.530739 1.352674 1.423459 1.354483 1.287335 1.352907 1.372475 1.332299 1.377124 1.348038 1.680815 1.547065 1.701201 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3.200689 3.473543 4.160353 3.898686 3.472202 5.166666 5.151980 5.118790 4.954446 6.513582 57.415616 57.407321 57.417873 57.410764 57.410859 57.416782 57.405060 57.407700 57.398925 57.397264 57.396986 57.395207 57.380331 57.383960 57.390079 57.401134 57.385626 57.397409 57.396746 57.398754 57.397255 57.412059 105.855199 105.842813 105.846263 105.842916 105.842910 135.429573 1.324719624897D+03 PT15592.100S 2017-06-19T18:37:56.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13090 0.86135 1.01729 0.92215 1.40482 1.13179 1.41212 0.48184 0.33185 0.48614 1.13226 0.85944 0.93932 0.92639 1.23569 1.23583 1.00081 0.45231 0.44780 0.20821 1.13223 0.85954 0.93610 0.91600 1.28453 1.09289 1.10445 0.46641 0.31949 0.30887 1.13247 0.85920 0.97359 0.84757 1.03645 1.01177 1.34573 0.27928 0.28155 0.44227 1.13228 0.85944 0.95137 0.86775 1.10080 1.12427 1.25505 0.30250 0.31571 0.48516 1.13248 0.85922 0.97397 0.84029 1.19348 1.17974 1.02820 0.37234 0.30820 0.33361 1.17434 0.81376 0.71474 0.55757 0.86010 0.86046 0.86541 -0.06501 -0.09837 -0.03940 1.17426 0.81387 0.71582 0.59768 0.86658 0.91665 0.86217 0.04360 0.13989 0.03681 1.17425 0.81386 0.71732 0.62040 0.87720 0.91536 0.85403 0.06227 0.19333 0.03187 1.17452 0.81360 0.74747 0.57690 0.90805 0.64960 0.91769 -0.07348 0.00376 -0.02353 1.17444 0.81371 0.73424 0.55266 0.83650 0.82893 0.85426 -0.07346 -0.07749 0.04154 1.17424 0.81399 0.71768 0.68944 0.86228 0.92933 0.89497 0.08350 0.32619 0.16574 1.17432 0.81368 0.71327 0.66253 0.84485 0.87880 0.86748 -0.01736 -0.02826 -0.08755 1.17435 0.81386 0.73134 0.67818 0.89387 0.76974 0.91297 0.10596 -0.01007 0.21637 1.17423 0.81414 0.72017 0.63851 0.85974 0.92211 0.90400 0.09358 0.27478 0.18556 1.17423 0.81409 0.71954 0.64877 0.88784 0.93874 0.85960 0.13727 0.25110 0.11033 1.17422 0.81412 0.72088 0.64151 0.86677 0.92968 0.89094 0.04815 0.22206 0.15993 1.17420 0.81418 0.72135 0.71743 0.94397 0.86154 0.92036 0.24281 0.15618 0.26234 1.17448 0.81372 0.76042 0.37253 0.85218 0.80146 0.89519 -0.00520 0.00485 -0.25770 1.17419 0.81409 0.71945 0.69610 0.88670 0.92603 0.89528 0.13331 0.25589 0.16433 1.17422 0.81410 0.72330 0.65219 0.87309 0.89739 0.92428 0.12167 0.11898 0.24716 1.17422 0.81414 0.71782 0.66129 0.87611 0.91703 0.89252 0.08000 0.22572 0.18508 1.17420 0.81419 0.72271 0.72481 0.92018 0.86194 0.94570 0.21494 0.14959 0.27606 1.17418 0.81408 0.72414 0.64702 0.88712 0.93350 0.89453 0.11154 0.22761 0.15412 1.17434 0.81388 0.74604 0.62791 0.87752 0.84210 0.92426 0.19572 0.19673 0.22832 1.17416 0.81410 0.72537 0.63087 0.90291 0.87128 0.94297 0.11817 0.10885 0.21143 1.17458 0.81385 0.79450 0.33430 0.78885 0.76813 0.93226 0.09368 0.09776 0.03209 1.17460 0.81392 0.80758 0.21029 0.79048 0.92155 0.74642 0.07629 0.14433 0.16124 0.52106 0.20733 0.52141 0.21338 0.51750 0.21611 0.51973 0.27394 0.52580 0.22836 0.52165 0.24788 0.52087 0.24134 0.51422 0.23954 0.52339 0.25822 0.52026 0.24519 0.51627 0.24169 0.51710 0.23942 0.51597 0.28345 0.51536 0.22612 0.51586 0.25632 0.51780 0.23848 0.51693 0.23904 0.51797 0.25355 0.51558 0.23305 0.52040 0.24998 0.51688 0.25880 0.51160 0.23049 0.51504 0.25681 0.50071 0.17790 0.49640 0.15134 0.51263 0.24162 0.51419 0.24196 0.51609 0.21590 0.50761 0.22140 0.51414 0.23555 0.47768 0.14238 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 F O 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 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 -0.180252 -0.438063 -0.420497 -0.209875 -0.394326 -0.221530 0.356405 -0.167337 -0.259914 0.305416 0.314660 -0.657359 0.178222 -0.286570 -0.586807 -0.541517 -0.468260 -0.814352 0.588084 -0.665370 -0.546382 -0.543919 -0.804312 -0.567850 -0.626822 -0.500106 0.169981 0.153289 0.271607 0.265209 0.266394 0.206323 0.245849 0.230477 0.237782 0.246238 0.218390 0.234542 0.242034 0.243482 0.200584 0.258522 0.227825 0.243723 0.244028 0.228481 0.251376 0.229623 0.224317 0.257912 0.228145 0.321387 0.352261 0.245750 0.243860 0.268005 0.270995 0.250307 0.379938 0.00000 -18.73594 -10.04555 -9.99529 -9.97204 -9.97199 -9.96812 -9.93699 -9.93251 -9.92236 -9.92199 -9.91935 -9.91419 -9.91100 -9.91038 -9.90867 -9.90522 -9.90111 -9.89994 -9.89906 -9.89881 -9.89760 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220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 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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 -0.235106 -0.455067 -0.459270 -0.237224 -0.414561 -0.240611 0.379178 -0.149344 -0.239868 0.300602 0.246358 -0.659254 0.152980 -0.226020 -0.555605 -0.506521 -0.447946 -0.820768 0.593335 -0.653093 -0.532553 -0.508139 -0.794220 -0.571199 -0.591459 -0.494536 0.180800 0.170413 0.252332 0.258759 0.267763 0.211887 0.245402 0.225437 0.224633 0.245571 0.221632 0.223857 0.236225 0.245425 0.200088 0.251274 0.221973 0.241220 0.234405 0.247403 0.245781 0.233591 0.211396 0.285449 0.225701 0.324761 0.352490 0.246880 0.229779 0.252535 0.277652 0.249208 0.378191 0.00000 1.81400363e+00 -1.54006340e+00 5.14723982e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6107 -3.9145 0.1308 6.0497 -202.6259 -178.2685 -155.9682 26.2709 -0.8212 -2.8194 -23.6717 0.6857 22.9860 26.2709 -0.8212 -2.8194 305.1890 31.7513 -2.5784 69.1083 -65.1616 10.3030 -28.5703 -13.4195 -9.3189 -23.5926 -14281.7282 -2255.0331 -1735.3394 1467.5385 -8.7072 337.8170 -72.1447 -53.0414 -154.1073 -2694.0150 -2460.5783 -680.0107 -15.7278 -44.7864 -133.3727 0 -1331.2365377 7.622E-9 1.372E-5 -17.5993449,0.5098192,17.0895257,19.5317824,-0.6105368,-2.096131 C01 [X(C22H31F1O5)] 1.8140036 -1.5400634 0.0514724 @ 0.000008439 0.000014812 -0.000006040 -0.000014752 0.000048861 -0.000008993 -0.000007458 0.000021065 0.000001242 0.000016831 -0.000007838 -0.000005339 -0.000030589 -0.000008488 0.000019565 -0.000001073 -0.000014809 -0.000006274 0.000000922 0.000008766 0.000001969 -0.000016493 -0.000015022 -0.000000767 0.000017173 0.000000507 0.000006832 0.000002774 -0.000025598 -0.000007711 0.000020698 -0.000063401 0.000020190 0.000008276 0.000002638 0.000000945 -0.000006537 0.000024462 -0.000012746 -0.000003373 0.000013364 -0.000000758 -0.000013802 0.000002676 -0.000016212 0.000016056 0.000013752 -0.000010761 -0.000022614 -0.000010840 0.000000032 -0.000005861 -0.000004324 -0.000020032 0.000014906 -0.000009683 0.000029338 0.000022057 -0.000015181 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-0.000004058 -0.000006570 -0.000004567 0.000005686 -0.000001988 -0.000006099 0.000001343 0.000004988 0.000003261 0.000004955 -0.000002450 0.000000555 -0.000002349 0.000003496 -0.000000461 -0.000004682 0.000007647 -0.000002059 0.000003039 0.000026934 0.000002098 -0.000000419 -0.000004510 -0.000004103 0.000003587 -0.000004313 -0.000002639 -0.000002093 -0.000000843 -0.000009035 0.000004064 0.000014663 0.000002084 0.000000907 0.000011080 -0.000000123 0.000001176 -0.000014387 363.23080319999974 AuxInfo=1/0/N:23,18,20,17,24,15,26,22,16,21,25,12,19,27,8,9,14,28,13,7,11,10,1,4,3,5,6,2/CRV:11.3,13.3,14.3,18.3,24.1,27.1/rA:59FOOO1OO1CCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s7;s10;s3s10s12;s8;s11s15;s9;s7;s13;s17s19;s11;s13;s13;s22;s19;s21;s4s24s25;s5s6s26;s8;s9;s12;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s2;s3;s24;s24;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092816 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H31FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.23080319999974 0 1 AuxInfo=1/0/N:23,18,20,17,24,15,26,22,16,21,25,12,19,27,8,9,14,28,13,7,11,10,1,4,3,5,6,2/CRV:11.3,13.3,14.3,18.3,24.1,27.1/rA:59FOOO1OO1CCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s7;s10;s3s10s12;s8;s11s15;s9;s7;s13;s17s19;s11;s13;s13;s22;s19;s21;s4s24s25;s5s6s26;s8;s9;s12;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s2;s3;s24;s24;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22796.inp" -scrdir="/scratch/" chk=000092816-Freq.chk nprocshared=8 mem=31GB #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 000092816 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 19 16 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 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 18.9984033 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000576 0.000130 0.080019 0.022504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.502359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2912.2703760482 342 796 342 106 106 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 C22H31FO5 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 0 363.23080319999974 AuxInfo=1/0/N:23,18,20,17,24,15,26,22,16,21,25,12,19,27,8,9,14,28,13,7,11,10,1,4,3,5,6,2/CRV:11.3,13.3,14.3,18.3,24.1,27.1/rA:59FOOO1OO1CCCCCCCCCCCCC3CCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s7;s10;s3s10s12;s8;s11s15;s9;s7;s13;s17s19;s11;s13;s13;s22;s19;s21;s4s24s25;s5s6s26;s8;s9;s12;s12;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s2;s3;s24;s24;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466343 0.0882023 0.0844908 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= 26565 NPrTT= 134067 LenC2= 22409 LenP2D= 69052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.86D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 313 315 316 316 317 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1330.61239413196 -1330.82551699131 -0.213122859344 -1330.99056805188 -0.165051060578 -1327.92835998891 3.062208062973 -1330.76829131356 -2.839931324653 -1331.10246465395 -0.334173340386 -1331.14454408506 -0.042079431112 -1331.21296639300 -0.068422307942 -1331.23326139365 -0.020295000646 -1331.23654198382 -0.003280590166 -1331.23675701880 -0.000215034981 -1331.23676346581 -0.000006447017 -1331.23664281602 0.000120649789 -1331.23664321037 -0.000000394342 -1331.23664319111 0.000000019256 -1331.23664382216 -0.000000631051 -1331.23664390682 -0.000000084653 -1331.23664391234 -0.000000005525 -1331.23664391255 -0.000000000211 -1331.23664391270 -0.000000000144 -1331.23664391262 0.000000000073 -1331.23664391 21 1.324719196569e+03 -8.935052444672e+03 3.366826228143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668083. IVT= 374920 IEndB= 374920 NGot= 4160749568 MDV= 2440258118 LenX= 2440258118 LenY= 2440140713 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= 58653 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= 4160748632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740310409. 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= 58653 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= 2.50D-14 1.00D-09 XBig12= 3.41D+02 8.62D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.41D+02 3.12D+00. 177 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 2.52D-01 3.88D-02. 177 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 1.24D-04 7.62D-04. 97 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 9.64D-09 7.29D-06. 7 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.16D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.20D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 814 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.772 22.168 219.141 -2.368 -5.428 218.073 443.225 66.912 420.220 -7.805 -4.012 390.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8362.100S 2017-06-19T18:55:35.000+02:00 -24.24726 -18.81723 -18.77936 -18.77409 -18.76793 -18.73594 -10.04557 -9.99529 -9.97204 -9.97199 -9.96812 -9.93700 -9.93251 -9.92235 -9.92199 -9.91936 -9.91419 -9.91101 -9.91039 -9.90867 -9.90524 -9.90110 -9.89993 -9.89907 -9.89881 -9.89760 -9.88955 -9.88508 -1.06354 -1.02309 -0.94824 -0.94258 -0.93636 -0.92770 -0.79958 -0.78403 -0.74151 -0.73016 -0.72344 -0.70628 -0.68556 -0.66718 -0.66009 -0.64340 -0.62967 -0.60729 -0.59195 -0.58365 -0.57099 -0.55073 -0.53829 -0.52816 -0.50760 -0.49638 -0.49434 -0.46709 -0.46122 -0.45749 -0.44979 -0.44086 -0.43528 -0.43236 -0.42464 -0.42318 -0.41908 -0.41357 -0.41293 -0.39610 -0.39100 -0.38555 -0.38525 -0.37524 -0.37008 -0.36935 -0.36280 -0.35744 -0.35396 -0.35200 -0.34878 -0.34391 -0.33917 -0.33698 -0.33346 -0.32999 -0.32937 -0.32507 -0.31861 -0.31263 -0.30890 -0.30773 -0.30440 -0.30306 -0.29412 -0.29132 -0.28720 -0.28316 -0.28282 -0.27766 -0.27224 -0.26568 -0.25820 -0.24100 -0.23583 -0.22787 -0.22415 -0.18330 -0.08285 -0.05749 -0.00518 0.01951 0.02299 0.03209 0.03733 0.06278 0.06944 0.07338 0.08034 0.08247 0.08939 0.09134 0.09528 0.09799 0.10279 0.10676 0.10857 0.11509 0.12374 0.12492 0.12686 0.12888 0.13118 0.13319 0.13672 0.14009 0.14464 0.14553 0.15207 0.15615 0.15821 0.16455 0.16668 0.16952 0.17044 0.17329 0.17804 0.18125 0.18585 0.18975 0.19441 0.19498 0.20109 0.20549 0.20649 0.21213 0.21445 0.22096 0.22679 0.22791 0.22884 0.23220 0.23458 0.24236 0.24614 0.25392 0.26090 0.26757 0.27153 0.27631 0.27755 0.29427 0.29627 0.29961 0.30217 0.30507 0.31092 0.32049 0.32200 0.32609 0.33704 0.34230 0.34318 0.34970 0.35466 0.36173 0.36188 0.37508 0.37608 0.38032 0.38876 0.39222 0.39445 0.39990 0.40180 0.40921 0.41757 0.42097 0.42705 0.42840 0.43772 0.44526 0.44589 0.45774 0.45974 0.46511 0.47276 0.47855 0.48860 0.49580 0.50005 0.50899 0.51234 0.51542 0.52248 0.53656 0.53912 0.54774 0.56012 0.56159 0.57421 0.57835 0.58496 0.59309 0.60463 0.61101 0.62067 0.62486 0.63866 0.65089 0.65517 0.65791 0.66319 0.67528 0.69049 0.70337 0.71161 0.73880 0.74246 0.75403 0.77706 0.78830 0.79336 0.79811 0.81180 0.81975 0.82332 0.83757 0.84641 0.86144 0.86371 0.87314 0.88499 0.88796 0.89281 0.90639 0.92169 0.93051 0.94677 0.94870 0.95674 0.96120 0.96784 0.97143 0.99116 1.00774 1.01160 1.01651 1.02630 1.03699 1.04480 1.04965 1.06251 1.06907 1.08987 1.09987 1.10490 1.11295 1.13093 1.13403 1.13943 1.14325 1.16135 1.17588 1.18238 1.20105 1.20372 1.20877 1.21657 1.22810 1.23647 1.25005 1.25836 1.27625 1.27943 1.28919 1.29623 1.32895 1.33957 1.34880 1.35309 1.37671 1.39518 1.42883 1.44645 1.46757 1.49266 1.55380 1.55410 1.56980 1.63518 1.69091 1.71203 1.80833 1.82205 2.09162 22.36665 22.40286 22.47709 22.52961 22.57172 22.58562 22.59903 22.60647 22.61841 22.62469 22.64900 22.64984 22.66555 22.68107 22.68421 22.69205 22.70440 22.71984 22.74465 22.74990 22.76586 22.79668 41.44312 41.52285 41.52752 41.57185 41.57858 53.07351 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 F O 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 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 -0.235041 -0.455039 -0.459283 -0.237201 -0.414550 -0.240586 0.379397 -0.149275 -0.240231 0.300455 0.245797 -0.659481 0.153349 -0.226125 -0.555442 -0.506283 -0.448097 -0.820688 0.593247 -0.652985 -0.532296 -0.508258 -0.794236 -0.571122 -0.591485 -0.494574 0.180700 0.170354 0.252323 0.258998 0.267770 0.211928 0.245414 0.225428 0.224583 0.245558 0.221588 0.223859 0.236317 0.245439 0.200080 0.251266 0.222015 0.241247 0.234344 0.247385 0.245774 0.233639 0.211448 0.285436 0.225690 0.324745 0.352458 0.246875 0.229758 0.252519 0.277681 0.249214 0.378199 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 28 F O 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 -0.235041 -0.130295 -0.106825 -0.237201 -0.036351 -0.240586 0.379397 0.103048 0.018767 0.300455 0.245797 -0.179783 0.153349 0.019289 -0.105431 -0.039136 0.012079 -0.123903 0.593247 -0.189723 -0.050567 -0.028845 -0.071663 -0.094489 -0.338965 0.032321 0.180700 0.170354 0.00000 -1.80062483e+00 -1.51108207e+00 -3.75889191e-01 2.98771772e+02 2.21677619e+01 2.19140951e+02 -2.36759222e+00 -5.42838884e+00 2.18073293e+02 -12.1028 -3.2713 -0.0008 -0.0005 -0.0002 6.7970 20.7837 30.8101 38.4302 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 20.3077 30.8047 38.3898 52.0843 60.5101 69.4923 90.7689 108.2197 123.2318 139.3752 171.6404 172.2098 181.7287 195.2065 203.5322 217.0912 226.0361 228.1484 232.7211 246.8217 260.2237 265.0759 273.6828 288.0208 307.8702 309.1313 320.5064 346.4107 352.4885 360.7206 366.5152 377.2611 388.5954 414.3523 418.4642 440.2802 459.3311 478.5757 499.7171 509.8775 520.5399 522.8210 527.9508 553.6300 570.3692 583.4408 585.5443 618.8583 636.8970 657.6484 659.1489 668.4933 700.3209 757.8117 770.7867 772.5627 798.3128 808.4558 829.0652 848.0027 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