Gaussian 09 GINC-KIMIK2035 CBGUSER 000028683 EM64L-G09RevD.01 3-May-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 336.21039999999977 0 1 AuxInfo=1/0/N:26,19,14,15,22,17,20,25,24,13,21,10,16,7,23,12,9,18,11,8,6,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,15.3,22.1/rA:54OOOOO1OCCCCCCCCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s10;s3s8;s11s12;s9;s9;s11;s10;s4s16;s13;s18;s17s20;s16;s5s18;s22s23;s6s21;s24;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s2;s3;s20;s20;s22;s4;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10136.inp" -scrdir="/scratch/" chk=000028683.chk nprocshared=4 mem=7GB #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 000028683 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 16 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 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 25 25 26 26 26 8 39 11 43 12 44 18 48 23 25 54 8 9 10 27 9 12 14 15 11 17 28 13 16 13 29 19 30 31 32 33 34 35 36 18 22 37 21 38 20 23 40 41 42 21 45 46 25 24 47 24 26 49 50 51 52 53 1.4423 0.9724 1.4416 0.9721 1.4284 0.9709 1.4199 0.9725 1.2223 1.4124 0.9723 1.5057 1.5112 1.5192 1.0845 1.5021 1.4958 1.4921 1.4951 1.5765 1.5169 1.0919 1.5735 1.562 1.5558 1.0976 1.5353 1.0876 1.0801 1.0977 1.0963 1.0954 1.0957 1.0956 1.5412 1.503 1.1031 1.3494 1.089 1.5356 1.5146 1.0957 1.0946 1.0927 1.5232 1.0994 1.0975 1.5088 1.3368 1.0826 1.4758 1.4777 1.0949 1.0955 1.0948 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 18 25 8 8 9 9 10 1 1 1 7 9 7 7 8 8 14 7 7 7 11 11 17 2 2 2 10 10 13 3 3 3 8 8 13 11 11 11 12 12 19 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 18 18 22 10 10 21 4 4 4 16 16 20 13 13 13 40 40 41 18 18 18 21 21 45 17 17 20 16 16 24 5 5 18 22 22 23 6 6 6 21 21 49 24 24 24 51 51 52 1 2 3 4 6 7 7 7 7 7 8 8 8 8 8 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 39 43 44 48 54 10 27 10 27 27 7 9 12 12 12 14 15 14 15 15 11 17 28 17 28 28 10 13 16 13 16 16 8 13 29 13 29 29 12 19 30 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 22 37 22 37 37 21 38 38 16 20 23 20 23 23 40 41 42 41 42 42 21 45 46 45 46 46 20 25 25 24 47 47 18 24 24 23 26 26 21 49 50 49 50 50 51 52 53 52 53 53 110.6995 108.2483 108.8241 108.557 107.9801 120.6148 115.8738 118.4675 119.008 113.2665 115.5081 115.9261 112.5413 120.2969 122.8675 122.145 116.1287 119.529 118.1728 111.9413 110.8317 113.1679 106.4636 115.9835 107.8631 101.5286 108.7409 106.8915 105.5311 106.3382 109.6985 119.2843 108.8349 110.4231 105.9391 115.2698 107.7467 108.1859 110.9621 115.7135 109.0961 107.3451 111.4618 101.9634 119.4217 109.0136 109.7294 104.5039 107.1689 106.1751 110.5121 110.6571 112.9946 108.0251 107.6296 106.812 115.7455 120.6723 106.2395 103.7557 108.1389 100.835 126.853 115.5549 117.4204 114.8025 110.1164 103.3154 113.0342 102.1872 112.7765 111.4452 111.5301 111.4232 107.3816 105.4674 109.3353 117.8938 107.4204 109.9488 106.615 108.0803 106.2504 126.8245 119.4909 113.6678 115.0968 122.04 122.6185 125.3957 123.4402 111.1043 105.8158 130.0951 124.078 109.3854 107.6048 109.3697 112.1343 111.0072 107.2387 111.4161 110.4666 110.5552 107.9251 107.9378 108.4301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 43 43 43 44 44 44 48 48 48 54 54 54 10 10 27 27 10 10 27 27 8 8 8 9 9 9 27 27 27 1 1 12 12 1 1 1 7 7 7 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 7 17 17 17 28 28 28 7 7 11 11 28 28 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 13 13 13 3 3 3 8 8 8 29 29 29 11 11 11 12 12 12 30 30 30 11 11 11 22 22 22 37 37 37 11 11 18 18 37 37 10 10 38 38 4 4 4 16 16 16 23 23 23 4 4 16 16 20 20 18 18 45 45 46 46 17 17 17 20 20 20 16 16 47 47 5 5 18 18 22 22 22 23 23 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 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 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 8 8 8 11 11 11 12 12 12 18 18 18 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 7 9 12 10 13 16 8 13 29 16 20 23 21 49 50 1 12 1 12 14 15 14 15 11 17 28 11 17 28 11 17 28 14 15 14 15 3 13 29 3 13 29 3 13 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 13 16 2 13 16 2 13 16 21 38 21 38 21 38 12 19 30 12 19 30 12 19 30 18 22 37 18 22 37 18 22 37 11 19 30 11 19 30 11 19 30 40 41 42 40 41 42 40 41 42 4 20 23 4 20 23 4 20 23 24 47 24 47 24 47 20 25 20 25 21 45 46 21 45 46 21 45 46 5 24 5 24 5 24 17 25 17 25 17 25 6 49 50 6 49 50 23 26 23 26 22 26 22 26 51 52 53 51 52 53 71.9679 139.7543 -71.4732 53.4079 167.8313 -64.2195 -89.027 38.4395 155.3562 178.7187 -52.3562 68.332 77.1111 -160.8361 -44.6606 -146.1924 -5.7732 -3.3361 137.0831 -2.7488 140.3598 -147.2817 -4.1732 30.2009 162.477 -86.8431 99.9854 -127.7386 -17.0587 -113.544 18.7321 129.412 141.8345 -0.4003 -3.4093 -145.6442 -82.2756 153.063 32.1693 136.2324 11.571 -109.3227 64.0054 -60.656 178.4503 -25.2755 94.6228 -149.4897 45.8417 165.74 -78.3725 -169.7517 -49.8534 66.0341 149.4034 -90.9841 28.7368 81.1118 -159.2757 -39.5548 -63.8244 55.7881 175.509 56.2254 -58.5585 171.1735 -74.5975 170.6185 40.3505 172.4067 57.6228 -72.6452 163.5687 -11.5121 -66.7228 118.1964 49.8717 -125.2091 -50.2135 72.3908 -173.3928 65.8217 -171.5741 -57.3577 -169.6286 -47.0244 67.192 160.4276 -73.2058 40.3971 43.4469 169.8134 -76.5836 -79.4655 46.9011 160.504 -166.1637 66.5058 -44.3569 -42.3343 -169.6648 79.4725 78.3202 -49.0103 -159.873 -170.8559 -50.856 71.6334 -46.3569 73.6431 -163.8676 70.9013 -169.0988 -46.6095 36.9261 -90.5322 147.9875 -97.5914 134.9503 13.4701 155.9185 28.4602 -93.0201 -142.3794 43.1663 -10.6868 174.859 101.2255 -73.2288 7.1217 -174.4717 -177.8781 0.5284 -94.4848 145.1725 29.9652 35.3951 -84.9476 159.8451 150.6927 30.35 -84.8573 -71.0448 106.2152 169.4742 -13.2658 47.8168 -134.9232 17.6614 -160.8242 138.4217 -40.0639 -107.7113 73.803 120.3271 1.0351 -118.8926 -61.0656 179.6425 59.7148 2.4142 -176.3892 176.8328 -1.9705 -175.3675 3.5273 7.309 -173.7962 -0.3462 -120.2972 119.6801 -178.956 61.093 -58.9298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 20106 LenP2D= 62863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00319 0.00384 0.00415 0.00456 0.00603 0.00650 0.00735 0.00857 0.00899 0.01004 0.01019 0.01098 0.01149 0.01264 0.01318 0.01439 0.01483 0.01486 0.01653 0.01844 0.01863 0.02176 0.02374 0.02528 0.02927 0.03175 0.03522 0.03539 0.03749 0.03836 0.04334 0.04400 0.04684 0.04850 0.05064 0.05280 0.05340 0.05418 0.05421 0.05585 0.05709 0.05741 0.05845 0.05947 0.06030 0.06125 0.06188 0.06545 0.06711 0.07224 0.07267 0.07356 0.07508 0.07866 0.08307 0.09257 0.09499 0.09904 0.09996 0.10525 0.11934 0.12443 0.13536 0.14160 0.14220 0.14768 0.15137 0.15383 0.15684 0.15813 0.15884 0.15926 0.15949 0.15965 0.15973 0.16001 0.16003 0.16020 0.16022 0.16088 0.16122 0.16155 0.16205 0.16336 0.16422 0.16955 0.17317 0.18126 0.18391 0.18753 0.19233 0.20593 0.21364 0.22276 0.22610 0.23261 0.23382 0.24430 0.24762 0.24978 0.25042 0.26340 0.26915 0.27558 0.28082 0.28956 0.29390 0.29960 0.30023 0.30684 0.30937 0.31498 0.31653 0.32104 0.33055 0.33193 0.33368 0.33698 0.33768 0.33900 0.33948 0.34013 0.34074 0.34157 0.34181 0.34195 0.34228 0.34255 0.34274 0.34289 0.34304 0.34317 0.34475 0.34727 0.34782 0.35008 0.35054 0.35390 0.35528 0.35716 0.36562 0.37199 0.38840 0.39430 0.40098 0.43502 0.49034 0.52054 0.52789 0.52890 0.52919 0.52979 0.54517 0.91904 1.09310 RFO step: Lambda=-4.81965318D-07. 1 2 0.00098722 0.00000051 0.00000065 0.00000054 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 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 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 2.75792 1.87561 2.81812 1.87561 2.79658 1.87256 2.80652 1.87914 2.39078 2.79618 1.87168 2.89585 2.95053 2.88858 2.07580 2.90767 2.88751 2.88600 2.89018 2.99276 2.88015 2.09047 2.94285 2.95798 2.93743 2.10248 2.91931 2.08596 2.07884 2.09251 2.08851 2.09057 2.09166 2.08144 2.93531 2.86669 2.10491 2.58031 2.08121 2.92534 2.94905 2.08601 2.08842 2.08469 2.88518 2.10151 2.09512 2.87778 2.59356 2.06725 2.79693 2.84104 2.08265 2.10389 2.08400 2.08992 2.08910 1.87863 1.88215 1.87110 1.87001 1.90912 2.07882 1.99473 2.13880 1.98701 2.01946 2.05659 1.98467 1.94253 2.08612 2.18506 2.10391 2.02742 2.11218 2.04918 1.96678 1.92936 1.93971 1.91194 2.01737 1.80191 1.85486 1.94531 1.82842 1.86106 1.88947 1.88097 2.05875 1.95920 1.85521 1.89611 2.05011 1.83456 1.86232 1.91862 2.01742 1.86577 1.87989 1.89768 1.88149 1.98802 1.91491 1.92060 1.89054 1.86202 1.88441 1.93177 1.91783 1.95040 1.88357 1.87476 1.90374 2.04563 2.10471 1.78495 1.82002 1.83809 1.84363 2.22657 2.01869 2.03478 1.91631 1.94942 1.83349 1.96948 1.81346 1.97240 1.89505 1.93771 1.95240 1.89260 1.88088 1.90341 2.03771 1.88167 1.89505 1.87962 1.92285 1.83595 2.20413 2.09401 1.98500 1.98463 2.11748 2.17761 2.15334 2.23045 1.89847 1.89275 2.25414 2.13630 1.96694 1.82468 1.91244 1.92967 1.93079 1.89551 1.95209 1.93033 1.93286 1.89286 1.89807 1.85447 1.33898 2.53645 -1.16580 0.93373 2.97320 -1.11470 0.86145 3.12513 -1.15973 2.83051 -1.25424 0.89010 1.32977 -2.85690 -0.82817 -2.51362 -0.06225 -0.02225 2.42912 0.05295 2.53274 -2.52381 -0.04402 0.54090 2.80537 -1.43339 1.77439 -2.24431 -0.19990 -1.94162 0.32285 2.36727 2.45587 -0.07426 -0.03438 -2.56451 -1.52072 2.60409 0.53733 2.26978 0.11141 -1.95535 0.98266 -1.17572 3.04071 -0.70071 1.42172 -2.79050 0.52529 2.64771 -1.56450 3.08169 -1.07907 0.99190 2.72849 -1.47607 0.63979 1.55511 -2.64944 -0.53358 -1.02406 1.05457 -3.11276 0.92656 -1.07543 2.96291 -1.29579 2.98541 0.74056 2.97000 0.96801 -1.27683 2.89037 -0.16242 -1.17566 2.05473 0.81143 -2.24136 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-0.00048 -0.00019 0.00017 0.00007 -0.00019 -0.00005 0.00000 -0.00004 0.00001 0.00014 -0.00009 0.00004 -0.00004 -0.00011 -0.00018 0.00010 -0.00003 0.00025 -0.00004 0.00026 -0.00024 -0.00075 0.00066 0.00012 -0.00019 -0.00014 0.00023 -0.00037 0.00026 -0.00002 0.00001 -0.00032 0.00023 -0.00033 -0.00009 0.00021 0.00033 -0.00013 0.00017 -0.00007 0.00010 -0.00008 0.00002 -0.00013 0.00004 0.00004 0.00011 -0.00014 0.00007 -0.00012 0.00008 0.00006 -0.00015 -0.00004 -0.00016 0.00029 -0.00011 0.00014 0.00010 0.00000 0.00014 -0.00010 -0.00019 0.00004 0.00009 0.00000 -0.00011 0.00003 -0.00002 0.00001 -0.00009 0.00004 0.00005 -0.00006 0.00007 0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00014 -0.00010 -0.00009 0.00007 0.00018 0.00008 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00248 -0.00214 -0.00173 0.00189 0.00169 0.00159 -0.00042 0.00044 -0.00025 -0.00045 -0.00023 -0.00018 -0.00019 -0.00025 -0.00025 0.00102 0.00044 0.00080 0.00022 -0.00008 0.00030 -0.00029 0.00009 0.00007 -0.00007 -0.00002 0.00001 -0.00013 -0.00009 0.00024 0.00009 0.00014 -0.00011 0.00032 -0.00076 -0.00033 -0.00093 -0.00138 -0.00162 -0.00034 -0.00079 -0.00103 -0.00021 -0.00066 -0.00090 -0.00068 -0.00084 -0.00050 -0.00064 -0.00080 -0.00046 -0.00107 -0.00123 -0.00088 -0.00056 -0.00041 -0.00032 -0.00061 -0.00046 -0.00037 -0.00015 0.00000 0.00009 -0.00056 -0.00027 -0.00036 -0.00047 -0.00017 -0.00026 -0.00040 -0.00010 -0.00019 0.00008 -0.00012 -0.00004 -0.00024 -0.00007 -0.00027 -0.00002 0.00039 0.00029 -0.00025 0.00016 0.00005 0.00002 0.00043 0.00032 0.00035 0.00042 0.00055 0.00030 0.00037 0.00050 0.00016 0.00023 0.00037 -0.00002 -0.00041 -0.00055 0.00062 0.00023 0.00009 0.00103 0.00065 0.00051 0.00050 0.00044 0.00059 0.00069 0.00063 0.00078 0.00082 0.00076 0.00091 0.00059 0.00055 0.00029 0.00054 0.00050 0.00024 0.00047 0.00043 0.00017 0.00006 -0.00026 0.00001 -0.00030 -0.00007 -0.00038 -0.00016 -0.00011 0.00005 0.00010 -0.00109 -0.00119 -0.00115 -0.00111 -0.00121 -0.00117 -0.00096 -0.00106 -0.00101 -0.00029 -0.00069 -0.00001 -0.00041 -0.00036 -0.00076 0.00107 0.00101 0.00115 0.00109 0.00116 0.00111 -0.00049 -0.00032 -0.00058 -0.00044 -0.00027 -0.00053 -0.00029 -0.00022 0.00004 0.00011 0.00001 -0.00006 0.00044 0.00037 0.00028 0.00023 0.00024 0.00036 0.00032 0.00032 2.75762 1.87560 2.81821 1.87556 2.79657 1.87271 2.80653 1.87913 2.39079 2.79630 1.87167 2.89594 2.95083 2.88886 2.07580 2.90736 2.88776 2.88590 2.89009 2.99304 2.88007 2.09046 2.94280 2.95768 2.93709 2.10242 2.91938 2.08605 2.07892 2.09249 2.08845 2.09056 2.09164 2.08148 2.93522 2.86663 2.10496 2.58032 2.08118 2.92545 2.94915 2.08603 2.08839 2.08469 2.88521 2.10149 2.09509 2.87771 2.59365 2.06723 2.79688 2.84107 2.08264 2.10386 2.08399 2.08991 2.08909 1.87837 1.88214 1.87136 1.87000 1.90902 2.07887 1.99473 2.13924 1.98688 2.01930 2.05653 1.98508 1.94265 2.08565 2.18488 2.10408 2.02749 2.11199 2.04913 1.96679 1.92932 1.93972 1.91208 2.01728 1.80195 1.85482 1.94520 1.82824 1.86116 1.88944 1.88121 2.05870 1.95946 1.85497 1.89537 2.05077 1.83468 1.86214 1.91848 2.01765 1.86540 1.88016 1.89766 1.88150 1.98770 1.91514 1.92027 1.89045 1.86223 1.88475 1.93163 1.91800 1.95033 1.88368 1.87468 1.90375 2.04550 2.10474 1.78499 1.82013 1.83795 1.84369 2.22644 2.01877 2.03484 1.91616 1.94938 1.83334 1.96977 1.81335 1.97254 1.89514 1.93772 1.95254 1.89250 1.88068 1.90345 2.03780 1.88167 1.89494 1.87965 1.92283 1.83596 2.20404 2.09405 1.98504 1.98457 2.11754 2.17762 2.15329 2.23044 1.89851 1.89272 2.25414 2.13632 1.96680 1.82458 1.91235 1.92974 1.93097 1.89559 1.95208 1.93036 1.93281 1.89288 1.89807 1.85448 1.33650 2.53431 -1.16753 0.93562 2.97489 -1.11311 0.86103 3.12557 -1.15998 2.83005 -1.25447 0.88992 1.32958 -2.85715 -0.82843 -2.51260 -0.06181 -0.02145 2.42934 0.05287 2.53304 -2.52410 -0.04393 0.54097 2.80530 -1.43342 1.77441 -2.24444 -0.19998 -1.94139 0.32295 2.36741 2.45576 -0.07395 -0.03513 -2.56484 -1.52165 2.60271 0.53571 2.26944 0.11062 -1.95638 0.98245 -1.17637 3.03982 -0.70139 1.42088 -2.79099 0.52465 2.64691 -1.56496 3.08062 -1.08030 0.99102 2.72792 -1.47648 0.63947 1.55450 -2.64990 -0.53395 -1.02422 1.05457 -3.11267 0.92600 -1.07570 2.96256 -1.29625 2.98524 0.74030 2.96960 0.96791 -1.27703 2.89046 -0.16254 -1.17569 2.05449 0.81137 -2.24163 -0.95092 1.18172 -3.00744 1.12634 -3.02421 -0.93018 -3.01655 -0.88392 1.21011 2.82873 -1.20708 0.82940 0.73813 2.98550 -1.26120 -1.40632 0.84105 2.87753 -2.85618 1.21474 -0.81977 -0.64548 -2.85774 1.39094 1.40681 -0.80545 -2.83996 -2.97853 -0.89956 1.23132 -0.82561 1.25336 -2.89894 1.21943 -2.98479 -0.85391 0.58294 -1.60407 2.53614 -1.79355 2.30262 0.15965 2.55266 0.36564 -1.77732 -2.48697 0.73966 -0.14292 3.08371 1.78989 -1.26667 0.07702 -3.07554 3.12932 -0.02324 -1.56112 2.60495 0.62446 0.60779 -1.50933 2.79336 2.65918 0.54206 -1.43843 -1.22201 1.87607 3.04853 -0.13658 0.90739 -2.27772 0.34138 -2.78983 2.45956 -0.67165 -1.83009 1.32188 2.15751 0.12274 -1.97802 -0.99374 -3.02852 1.15391 0.05724 -3.08610 3.11039 -0.03294 -3.13324 0.00995 0.05433 -3.08566 0.06916 -2.04269 2.18934 -3.07439 1.09695 -0.95421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.004795 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.922794e-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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 25 25 26 26 26 8 39 11 43 12 44 18 48 23 25 54 8 9 10 27 9 12 14 15 11 17 28 13 16 13 29 19 30 31 32 33 34 35 36 18 22 37 21 38 20 23 40 41 42 21 45 46 25 24 47 24 26 49 50 51 52 53 1.4594 0.9925 1.4913 0.9925 1.4799 0.9909 1.4851 0.9944 1.2651 1.4797 0.9905 1.5324 1.5614 1.5286 1.0985 1.5387 1.528 1.5272 1.5294 1.5837 1.5241 1.1062 1.5573 1.5653 1.5544 1.1126 1.5448 1.1038 1.1001 1.1073 1.1052 1.1063 1.1069 1.1014 1.5533 1.517 1.1139 1.3654 1.1013 1.548 1.5606 1.1039 1.1051 1.1032 1.5268 1.1121 1.1087 1.5229 1.3725 1.0939 1.4801 1.5034 1.1021 1.1133 1.1028 1.1059 1.1055 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 12 18 25 8 8 9 9 10 1 1 1 7 9 7 7 8 8 14 7 7 7 11 11 17 2 2 2 10 10 13 3 3 3 8 8 13 11 11 11 12 12 19 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 18 18 22 10 10 21 4 4 4 16 16 20 13 13 13 40 40 41 18 18 18 21 21 45 17 17 20 16 16 24 5 5 18 22 22 23 6 6 6 21 21 49 24 24 24 51 51 52 1 2 3 4 6 7 7 7 7 7 8 8 8 8 8 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 39 43 44 48 54 10 27 10 27 27 7 9 12 12 12 14 15 14 15 15 11 17 28 17 28 28 10 13 16 13 16 16 8 13 29 13 29 29 12 19 30 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 22 37 22 37 37 21 38 38 16 20 23 20 23 23 40 41 42 41 42 42 21 45 46 45 46 46 20 25 25 24 47 47 18 24 24 23 26 26 21 49 50 49 50 50 51 52 53 52 53 53 107.6378 107.8395 107.2061 107.1436 109.3847 119.1077 114.2895 122.5442 113.8471 115.7067 117.8341 113.7134 111.2986 119.5261 125.195 120.5452 116.1627 121.0189 117.4095 112.6884 110.5443 111.1374 109.5464 115.5868 103.2419 106.2758 111.4583 104.7608 106.631 108.2588 107.7714 117.9574 112.2538 106.2955 108.6392 117.4627 105.1125 106.7032 109.9286 115.5894 106.9008 107.71 108.729 107.8014 113.9052 109.7163 110.0423 108.3197 106.6857 107.969 110.682 109.8838 111.7498 107.9208 107.416 109.0761 117.2059 120.5908 102.2703 104.2793 105.3148 105.6319 127.5728 115.6626 116.5841 109.7967 111.6933 105.0515 112.8431 103.9035 113.0103 108.5783 111.0227 111.8641 108.4381 107.7663 109.0575 116.7523 107.8117 108.5782 107.6942 110.171 105.1922 126.2874 119.978 113.7319 113.711 121.3225 124.7676 123.377 127.7953 108.7744 108.4463 129.1526 122.401 112.6973 104.5465 109.5748 110.562 110.626 108.6046 111.8463 110.5998 110.7449 108.4531 108.7513 106.2535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 43 43 43 44 44 44 48 48 48 54 54 54 10 10 27 27 10 10 27 27 8 8 8 9 9 9 27 27 27 1 1 12 12 1 1 1 7 7 7 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 7 17 17 17 28 28 28 7 7 11 11 28 28 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 13 13 13 3 3 3 8 8 8 29 29 29 11 11 11 12 12 12 30 30 30 11 11 11 22 22 22 37 37 37 11 11 18 18 37 37 10 10 38 38 4 4 4 16 16 16 23 23 23 4 4 16 16 20 20 18 18 45 45 46 46 17 17 17 20 20 20 16 16 47 47 5 5 18 18 22 22 22 23 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 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 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 8 8 8 11 11 11 12 12 12 18 18 18 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 7 9 12 10 13 16 8 13 29 16 20 23 21 49 50 1 12 1 12 14 15 14 15 11 17 28 11 17 28 11 17 28 14 15 14 15 3 13 29 3 13 29 3 13 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 13 16 2 13 16 2 13 16 21 38 21 38 21 38 12 19 30 12 19 30 12 19 30 18 22 37 18 22 37 18 22 37 11 19 30 11 19 30 11 19 30 40 41 42 40 41 42 40 41 42 4 20 23 4 20 23 4 20 23 24 47 24 47 24 47 20 25 20 25 21 45 46 21 45 46 21 45 46 5 24 5 24 5 24 17 25 17 25 17 25 6 49 50 6 49 50 23 26 23 26 22 26 22 26 51 52 53 51 52 76.7177 145.3281 -66.7956 53.499 170.3519 -63.8675 49.3572 179.0567 -66.4477 162.176 -71.8627 50.9991 76.19 -163.6881 -47.4509 -144.0197 -3.5668 -1.2747 139.1782 3.0339 145.1154 -144.6038 -2.5223 30.991 160.7359 -82.1275 101.6653 -128.5897 -11.4532 -111.2468 18.4982 135.6347 140.7111 -4.255 -1.9696 -146.9357 -87.131 149.2033 30.7868 130.0491 6.3833 -112.0331 56.3022 -67.3635 174.22 -40.1475 81.4584 -159.8838 30.097 151.7028 -89.6394 176.5679 -61.8263 56.8316 156.3307 -84.5726 36.6573 89.1015 -151.8019 -30.572 -58.6744 60.4222 -178.3479 53.0881 -61.6175 169.7624 -74.243 171.0513 42.4312 170.1687 55.463 -73.1571 165.6062 -9.306 -67.3603 117.7276 46.4917 -128.4205 -54.4825 67.6848 -172.3301 64.5493 -173.2834 -53.2983 -172.8368 -50.6695 69.3156 162.0545 -69.1847 47.4895 42.2748 171.0356 -72.2901 -80.5857 48.1752 164.8494 -163.6458 69.6228 -46.9375 -37.0184 -163.7498 79.6898 80.545 -46.1864 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 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0.67511 -0.17457 0.36561 -0.01034 0.27007 -0.04472 -0.34108 0.23344 -0.05768 -0.09213 0.04912 0.10496 -0.01903 -0.02747 -0.13280 -0.01432 -0.01540 -0.05791 -0.00086 -0.06950 0.29487 -0.23452 0.19997 0.09975 0.03944 -0.02147 0.05755 -0.06466 -0.03989 -0.07833 0.02152 -0.11607 0.00593 0.01816 -0.01626 0.06554 -0.06635 -0.08622 0.03784 0.21098 0.01978 -0.03803 -0.05747 -0.15317 -0.48561 -0.15591 -0.01383 -0.03760 -0.00270 -0.03968 0.00360 0.00200 -0.00249 0.00003 0.00259 -0.00536 -0.00212 0.00332 -0.00169 0.00043 -0.00216 -0.00246 -0.00061 0.00162 -0.00030 0.00236 -0.00054 0.00104 -0.00079 -0.00649 -0.01986 -0.00365 -0.00005 0.00192 0.00184 -0.00054 0.00005 0.00094 0.00002 -0.00003 0.00001 0.00004 0.00064 0.00088 0.00006 0.00070 0.00005 0.00009 -0.00003 0.00004 0.00002 -0.00020 0.00018 -0.00033 -0.00002 0.00011 0.00004 0.00013 0.00000 0.00005 -0.00007 0.00000 -0.00273 -0.00007 0.00103 0.00000 -0.00047 0.00006 -0.00481 0.00159 -0.00969 0.00496 -0.00583 0.00834 -0.00943 0.02009 -0.00990 -0.00927 0.03745 0.02200 -0.01191 0.03082 -0.00073 -0.01461 0.00135 0.03160 -0.05837 0.02762 0.06110 0.07744 0.01481 -0.00155 0.01332 -0.04391 -0.01487 0.00149 -0.04424 0.01324 -0.00203 -0.00656 0.02017 0.04244 -0.00002 -0.00865 -0.00908 0.01329 0.00096 0.00209 0.02062 0.01765 0.00099 -0.00816 0.00292 -0.00831 -0.00476 0.00122 -0.01032 0.02302 0.01285 0.00147 -0.08343 0.01937 0.02830 0.00643 0.01151 -0.00907 -0.00112 -0.01337 -0.01036 -0.00671 -0.00028 0.00164 -0.00629 -0.00036 0.00729 0.09404 0.00562 -0.94457 -0.12881 0.43639 0.14958 -0.12914 -0.19115 0.15703 -0.03714 -0.09123 0.00257 -0.14778 -0.18477 0.06387 0.08413 -0.06508 0.08063 0.04364 0.08354 0.24904 0.52942 0.18801 -0.39390 0.13918 0.37998 -0.44187 0.05052 -0.09256 0.18829 -0.26540 -0.21679 0.02752 0.11547 0.07786 -0.25871 -0.02528 0.17198 -0.10928 0.16637 0.49149 0.08525 0.25881 0.06361 -0.15643 0.13763 -0.14598 -0.14242 -0.04593 -0.06224 -0.05837 -0.39033 -0.22596 -0.29423 -0.34670 -0.18267 -0.24430 0.15468 -0.07912 0.33879 0.11623 0.10957 0.36086 0.08484 -0.23637 0.11026 -0.11187 -0.01279 -0.32623 0.08225 -0.08928 0.08764 -0.10107 -0.06075 -0.08112 -0.15980 -0.02989 0.10105 -0.07618 0.03342 -0.20647 0.02714 0.06641 -0.14594 0.14567 -0.02133 -0.05409 -0.06609 0.24325 -0.06966 -0.06260 0.11987 -0.18726 0.21583 0.07589 -0.20000 0.03294 0.01211 -0.05976 -0.02882 0.08658 -0.02043 0.01395 0.10311 -0.14065 0.04400 -0.01624 0.07021 0.03713 -0.03206 -0.05796 -0.03230 -0.01100 -0.00370 0.08321 -0.12057 -0.14556 -0.00577 -0.02383 0.26750 -0.40490 0.25473 0.00918 0.61561 0.63466 0.49290 -0.35229 0.06101 0.04542 -0.86052 0.03649 -0.68276 0.20137 0.67692 -0.15159 0.04452 -0.20038 0.02477 0.13128 0.05392 0.32273 -1.20054 0.18638 -0.58859 -0.11599 0.03861 0.09837 0.46058 -0.40202 0.22667 0.04410 0.02005 -0.09407 0.15134 -0.07433 0.14938 -0.05639 -0.02586 0.15084 -0.07095 0.16326 -0.22083 0.00048 -0.18329 -0.10140 0.15977 0.03891 -0.19244 0.08096 0.36164 -0.13977 0.00659 0.14837 -0.01707 -0.23873 0.00408 0.10730 -0.01306 -0.02344 0.12796 -0.08836 -0.02619 -0.02427 -0.04025 -0.04498 0.15568 0.06160 -0.03128 0.01018 0.03311 0.01746 -0.02210 -0.01757 0.00768 0.02175 -0.02385 -0.02818 -0.00166 0.00483 -0.00286 -0.00382 -0.00730 -0.00206 -0.00881 -0.01980 0.01354 -0.01402 0.00924 0.00762 -0.00794 0.01007 -0.04964 0.00056 -0.00306 -0.00047 -0.00267 -0.00151 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 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -3.8396 0.7315 1.9529 4.3693 -178.6254 -165.1802 -142.7831 8.6551 -7.7050 3.3703 -16.4292 -2.9840 19.4132 8.6551 -7.7050 3.3703 -94.7383 -80.8362 8.2840 -37.0431 50.7570 36.3663 21.2867 9.1958 19.8472 10.0813 -7344.9218 -4205.7295 -1008.6725 56.3214 -134.5082 184.3907 58.8738 89.5492 15.3195 -1657.1982 -1208.4087 -748.5982 -44.8945 22.6684 -50.4388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,19,14,15,22,17,20,25,24,13,21,10,16,7,23,12,9,18,11,8,6,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,15.3,22.1/rA:54OOOOO1OCCCCCCCCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s10;s3s8;s11s12;s9;s9;s11;s10;s4s16;s13;s18;s17s20;s16;s5s18;s22s23;s6s21;s24;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s2;s3;s20;s20;s22;s4;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834969 0.1694874 0.1271256 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= 302 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19982 LenP2D= 62241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 301 303 303 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1227.98310123037 -1228.19365175877 -0.210550528397 -1228.45735254983 -0.263700791068 -1225.71461699042 2.742735559417 -1228.19676298129 -2.482145990869 -1228.55132804358 -0.354565062292 -1228.56694214325 -0.015614099670 -1228.56766459065 -0.000722447401 -1228.56774779899 -0.000083208341 -1228.56775509109 -0.000007292098 -1228.56838291964 -0.000627828552 -1228.56839074937 -0.000007829730 -1228.56838877600 0.000001973365 -1228.56839124001 -0.000002464004 -1228.56839135151 -0.000000111501 -1228.56839135446 -0.000000002954 -1228.56839135504 -0.000000000578 -1228.56839135509 -0.000000000050 -1228.56839135511 -0.000000000018 -1228.56839136 19 1.224594811886e+03 -8.242136944353e+03 3.103359355278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51059566e+00 2.87800253e-01 7.68316543e-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 8 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 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 0.016446947 0.004375479 -0.016678724 0.016250338 -0.023214539 0.013947653 0.017620736 -0.028318449 -0.003507579 0.041072643 -0.017460652 -0.013949168 -0.046599953 0.022314007 -0.042288799 -0.002270250 0.031077614 -0.023809940 -0.032631437 0.008293883 0.008933773 0.004584291 -0.002079152 0.025970178 0.014131373 0.004642281 -0.001450752 -0.008189280 0.002150511 -0.002793034 -0.001717419 0.005624988 -0.017966529 -0.015118315 0.009623241 0.002777512 -0.009919539 -0.011482584 0.017278791 0.003603224 0.007579984 -0.022085541 0.014301289 0.007644270 -0.000169462 0.011362647 -0.005203241 -0.012561983 0.010598588 -0.009446696 0.005822028 -0.012142040 0.019257314 0.023476699 -0.004615783 -0.004155929 0.005708958 0.004149934 0.006339371 0.009333015 -0.003702146 -0.005632169 0.008734987 0.023107340 -0.014734527 0.018338243 0.002989894 -0.027252807 0.025171414 -0.003506095 0.009776955 -0.011539416 0.008605052 -0.015799118 0.018135010 -0.002102137 -0.004695601 0.002953530 0.008086791 0.006747689 0.002233871 -0.004968232 -0.008977486 -0.008820325 -0.000199692 -0.002427897 0.003613362 0.000389695 0.012379705 -0.008902337 -0.011229004 -0.006703075 0.004720469 0.000218021 0.005800327 -0.004441591 0.005683159 -0.002986501 -0.003705570 0.006543879 -0.001823847 -0.002846837 -0.002636243 0.005431226 -0.005373151 0.001693338 -0.002148559 0.004491756 0.004996776 0.012570819 0.000820259 0.003804620 0.006501309 0.003928816 -0.008339083 -0.003108612 0.013813398 0.007712319 -0.001010753 -0.002043780 -0.001049492 -0.002318310 0.006261244 -0.008214543 -0.000018279 -0.000581802 -0.004716261 0.013096139 0.010029808 -0.003408239 0.002947947 -0.016516072 -0.007527434 0.002244661 0.002154364 -0.003599733 0.000558749 -0.007893486 0.005642757 -0.003615053 0.007051890 -0.009356153 0.004922754 -0.012824969 0.005787964 0.001731193 0.000173910 -0.007948945 -0.003981455 0.010195702 0.001374640 -0.004271433 0.003845734 -0.003547288 -0.002005959 -0.006380908 -0.007531352 0.001464852 -0.001345132 -0.013972169 -0.000224582 -0.009439487 0.046599953 0.012157104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.61359398626 -1228.61362794750 -0.000033961237 -1228.61362680546 0.000001142039 -1228.61362858119 -0.000001775726 -1228.61362859266 -0.000000011470 -1228.61362863209 -0.000000039432 -1228.61362863464 -0.000000002554 -1228.61362863507 -0.000000000429 -1228.61362863503 0.000000000045 -1228.61362864 9 1.222730043561e+03 -8.165337879123e+03 3.066478908879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782991 -18.770056 -18.768642 -18.767266 -18.761430 -18.748542 -9.992939 -9.981715 -9.974256 -9.955831 -9.949259 -9.944845 -9.937386 -9.931078 -9.930498 -9.924116 -9.922523 -9.913623 -9.912346 -9.909477 -9.903941 -9.901821 -9.901207 -9.876280 -9.874163 -9.872693 -0.968089 -0.943316 -0.939476 -0.934711 -0.931525 -0.912675 -0.800534 -0.789692 -0.756809 -0.729701 -0.704741 -0.693257 -0.663183 -0.650877 -0.630889 -0.617220 -0.610334 -0.606438 -0.598105 -0.564930 -0.533050 -0.525473 -0.515690 -0.495495 -0.483914 -0.476486 -0.463159 -0.457935 -0.451674 -0.447625 -0.434085 -0.428629 -0.415585 -0.413784 -0.405004 -0.400924 -0.399427 -0.389098 -0.380519 -0.374694 -0.368984 -0.366349 -0.362697 -0.358474 -0.356952 -0.353180 -0.345838 -0.343823 -0.340240 -0.334739 -0.329091 -0.324995 -0.322214 -0.314624 -0.312925 -0.311701 -0.296555 -0.295932 -0.291610 -0.285208 -0.282060 -0.273171 -0.254557 -0.250302 -0.243654 -0.238299 -0.230683 -0.228085 -0.219141 -0.214537 -0.208115 -0.195855 -0.105284 -0.046460 -0.005502 0.025253 0.032058 0.037202 0.046562 0.057349 0.070620 0.075502 0.078094 0.083631 0.090510 0.091346 0.099802 0.101655 0.106582 0.110624 0.119554 0.122908 0.124700 0.128606 0.132046 0.140582 0.143557 0.144900 0.150884 0.151408 0.156208 0.160282 0.164629 0.166545 0.169999 0.175359 0.178263 0.181357 0.184305 0.189669 0.192427 0.197804 0.199365 0.204028 0.210739 0.218930 0.219873 0.221591 0.228898 0.232822 0.233756 0.235673 0.240958 0.247417 0.253859 0.262244 0.263834 0.273435 0.276142 0.282324 0.285585 0.293460 0.299998 0.306325 0.317868 0.319427 0.324569 0.331704 0.333644 0.339157 0.347009 0.356117 0.358963 0.362794 0.367307 0.369103 0.371725 0.386060 0.391915 0.393400 0.405292 0.414417 0.418089 0.418848 0.430899 0.436173 0.445832 0.449494 0.454581 0.462111 0.471778 0.477878 0.479589 0.484380 0.489602 0.492863 0.497941 0.509607 0.512972 0.516767 0.522899 0.536903 0.548327 0.556009 0.564699 0.570295 0.582727 0.588162 0.596776 0.605984 0.608358 0.623344 0.627255 0.642328 0.648158 0.658509 0.664889 0.690089 0.692108 0.706668 0.711769 0.716034 0.743098 0.764933 0.768600 0.789580 0.798867 0.808182 0.812941 0.824934 0.837462 0.846171 0.852312 0.858338 0.873044 0.878033 0.893945 0.903779 0.909926 0.914760 0.924851 0.934479 0.942569 0.945171 0.959969 0.970037 0.981118 0.993337 0.998855 1.009960 1.012976 1.027140 1.048232 1.059303 1.063079 1.068680 1.080877 1.084219 1.088310 1.097462 1.103748 1.113989 1.118591 1.129189 1.141923 1.158199 1.166619 1.181641 1.192844 1.207285 1.222988 1.229919 1.241092 1.245251 1.271737 1.294610 1.298701 1.309209 1.320066 1.345342 1.372335 1.409299 1.425612 1.453655 1.480124 1.513613 1.559820 1.600767 1.623288 1.698591 1.709337 1.795065 1.836725 1.846713 22.346595 22.461305 22.474488 22.539716 22.560999 22.582650 22.598564 22.623972 22.629244 22.641644 22.662367 22.669503 22.685361 22.691547 22.706238 22.714602 22.724475 22.749584 22.760785 22.773138 41.470140 41.529555 41.533558 41.549231 41.569905 41.584687 29.117472 29.117400 29.116978 29.119103 29.117589 29.118007 15.953669 15.957998 15.960695 15.958746 15.957474 15.958288 15.953744 15.954132 15.954436 15.955277 15.955088 15.958185 15.954158 15.954812 15.955929 15.956072 15.954862 15.955955 15.956327 15.955550 2.483029 2.608299 2.461725 2.496759 2.537226 2.582556 1.580218 1.561337 1.528649 1.545138 1.544133 1.519456 1.503399 1.470586 1.545265 1.394455 1.632552 1.535565 1.509735 1.637452 1.537057 1.548551 1.365545 1.510553 1.512310 1.460450 1.526249 1.355774 1.479801 1.484842 1.385843 1.409286 1.278012 1.289587 1.308508 1.233944 1.322789 1.178742 1.391783 1.536190 1.370847 1.341861 1.521163 1.327993 1.295116 1.349079 1.483704 1.359173 1.438731 1.341295 1.314175 1.466234 1.221722 1.462897 1.869280 1.605964 1.790855 1.483929 1.808769 1.603425 1.781588 1.918034 1.857636 2.235305 1.788995 1.774478 1.878705 1.939949 1.882968 2.003435 2.170792 2.055628 1.877865 1.467502 1.778685 1.490533 1.461747 1.471522 1.633257 1.659841 1.413495 1.597912 1.323443 1.575411 1.390820 1.690588 1.301951 1.291774 1.454735 1.542210 1.365012 1.255143 1.459774 1.338094 1.123335 1.414430 1.376262 1.450134 1.396255 1.427822 1.439261 1.439257 1.355521 1.446800 1.609829 1.742920 1.443400 1.351423 1.557670 1.541679 1.477753 1.603223 1.462684 1.538893 1.560898 1.492207 1.585566 1.440964 1.577295 1.494558 1.573579 1.502064 1.648288 1.852862 1.706910 1.713767 1.922676 1.480089 1.646603 1.679678 1.767552 1.747850 1.513025 1.627415 1.691191 1.695992 1.623678 2.261753 1.895547 1.780807 1.741786 1.624371 1.830478 1.632522 2.139899 1.735867 2.169501 2.079916 2.055370 2.621419 1.863391 2.160332 2.191136 2.058568 2.112282 2.463358 2.391996 2.278077 2.304649 2.116692 2.218900 2.564933 1.938138 2.142690 2.252129 2.083776 2.279256 2.042752 2.258896 2.154909 2.026064 2.084122 2.025512 2.067348 2.095755 1.986555 2.259079 2.135121 2.391960 2.223223 2.408727 2.155419 2.120125 2.180061 2.483332 2.396326 2.138041 2.271402 2.256076 2.069319 2.223730 2.182132 2.149865 2.647593 2.601492 2.777963 2.581991 2.677406 2.592528 2.819312 2.757569 2.716539 2.852390 2.828963 2.857773 2.888766 2.843579 2.829195 2.785085 2.879621 3.063965 2.993507 2.978608 2.729756 2.857081 2.991384 3.033737 2.936915 2.846484 2.827578 2.868318 2.929231 2.754008 2.820711 2.807632 2.615334 2.964397 2.781359 2.796188 2.715225 2.780863 2.841552 2.814257 2.866715 2.678717 2.759099 2.794418 2.846468 2.813628 2.865546 2.843630 2.837769 2.900342 2.794592 2.946483 2.823900 2.802801 2.958989 2.902462 3.136437 2.975349 3.176814 2.972441 3.120540 3.196653 3.366256 3.287572 3.463677 4.596006 5.079440 4.961438 5.136167 5.056468 5.166710 57.416980 57.412189 57.424887 57.417156 57.408546 57.391077 57.410143 57.402216 57.405501 57.400247 57.401027 57.399634 57.386757 57.391835 57.390941 57.391152 57.381140 57.393037 57.393623 57.401238 105.852046 105.845740 105.849118 105.841774 105.843498 105.841637 1.222730043561D+03 PT45698.900S Wed May 3 22:31:01 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85948 0.94005 0.91986 1.11869 1.35445 0.99018 0.40528 0.52550 0.20694 1.13226 0.85947 0.93698 0.92674 1.30515 1.16668 0.99889 0.48839 0.36991 0.25390 1.13227 0.85948 0.94189 0.91129 1.22137 1.26438 0.98351 0.44671 0.47560 0.18208 1.13223 0.85950 0.93485 0.92773 1.20361 1.30294 0.97183 0.43576 0.46787 0.21026 1.13245 0.85921 0.97354 0.83721 1.11083 1.24811 1.04292 0.26375 0.40086 0.29812 1.13229 0.85952 0.94544 0.89359 1.11842 1.21426 1.13447 0.30587 0.45800 0.34933 1.17414 0.81399 0.72133 0.59738 0.86295 0.91410 0.91245 0.11066 0.15882 0.18088 1.17424 0.81393 0.74040 0.43476 0.81408 0.89206 0.88250 0.01167 -0.06621 0.05637 1.17416 0.81402 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0.000011810 336.21039999999977 AuxInfo=1/0/N:26,19,14,15,22,17,20,25,24,13,21,10,16,7,23,12,9,18,11,8,6,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,15.3,22.1/rA:54OOOOO1OCCCCCCCCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s10;s3s8;s11s12;s9;s9;s11;s10;s4s16;s13;s18;s17s20;s16;s5s18;s22s23;s6s21;s24;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s2;s3;s20;s20;s22;s4;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000028683 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,19,14,15,22,17,20,25,24,13,21,10,16,7,23,12,9,18,11,8,6,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,15.3,22.1/rA:54OOOOO1OCCCCCCCCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s10;s3s8;s11s12;s9;s9;s11;s10;s4s16;s13;s18;s17s20;s16;s5s18;s22s23;s6s21;s24;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s2;s3;s20;s20;s22;s4;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12281.inp" -scrdir="/scratch/" chk=000028683-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028683 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 16 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 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 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 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 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 (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| 0.000388 0.000076 0.032745 0.007741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.387060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2647.5152437258 316 736 316 98 98 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 54 54 54 1.00e+00 60 F C20H28O6 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 0 336.21039999999977 AuxInfo=1/0/N:26,19,14,15,22,17,20,25,24,13,21,10,16,7,23,12,9,18,11,8,6,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,15.3,22.1/rA:54OOOOO1OCCCCCCCCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s10;s3s8;s11s12;s9;s9;s11;s10;s4s16;s13;s18;s17s20;s16;s5s18;s22s23;s6s21;s24;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s2;s3;s20;s20;s22;s4;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834969 0.1694874 0.1271256 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19982 LenP2D= 62241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 301 302 302 302 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1228.05425710413 -1228.25033100688 -0.196073902741 -1228.46251891373 -0.212187906855 -1224.99268928853 3.469829625200 -1228.18313418050 -3.190444891964 -1228.59610630907 -0.412972128571 -1228.61162434378 -0.015518034717 -1228.61287784782 -0.001253504039 -1228.61308335348 -0.000205505656 -1228.61309773960 -0.000014386122 -1228.61367113893 -0.000573399328 -1228.61367826229 -0.000007123363 -1228.61367641984 0.000001842447 -1228.61367892704 -0.000002507196 -1228.61367907137 -0.000000144327 -1228.61367907810 -0.000000006738 -1228.61367907917 -0.000000001070 -1228.61367907931 -0.000000000136 -1228.61367907938 -0.000000000069 -1228.61367908 19 1.222729808539e+03 -8.165337573631e+03 3.066478842287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.02D+02 6.40D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.61D+02 2.30D+00. 162 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.50D-01 2.58D-02. 162 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.13D-04 6.05D-04. 97 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.03D-08 6.16D-06. 6 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.45D-12 8.54D-08. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.88D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 753 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.578 -1.889 226.876 11.835 5.353 189.153 464.733 24.827 353.549 69.163 20.501 384.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13460.400S Wed May 3 23:27:36 2017 -18.78301 -18.77005 -18.76864 -18.76726 -18.76144 -18.74854 -9.99294 -9.98171 -9.97425 -9.95583 -9.94927 -9.94484 -9.93739 -9.93108 -9.93049 -9.92411 -9.92252 -9.91363 -9.91235 -9.90948 -9.90394 -9.90181 -9.90122 -9.87628 -9.87417 -9.87269 -0.96809 -0.94332 -0.93948 -0.93471 -0.93152 -0.91268 -0.80053 -0.78970 -0.75681 -0.72970 -0.70474 -0.69325 -0.66318 -0.65088 -0.63089 -0.61722 -0.61033 -0.60644 -0.59810 -0.56493 -0.53305 -0.52547 -0.51569 -0.49550 -0.48391 -0.47649 -0.46316 -0.45793 -0.45167 -0.44762 -0.43408 -0.42863 -0.41558 -0.41378 -0.40500 -0.40092 -0.39943 -0.38910 -0.38052 -0.37469 -0.36898 -0.36635 -0.36270 -0.35847 -0.35695 -0.35318 -0.34584 -0.34382 -0.34024 -0.33474 -0.32909 -0.32499 -0.32221 -0.31462 -0.31293 -0.31170 -0.29656 -0.29593 -0.29161 -0.28521 -0.28206 -0.27317 -0.25456 -0.25031 -0.24365 -0.23830 -0.23068 -0.22808 -0.21914 -0.21454 -0.20812 -0.19586 -0.10528 -0.04646 -0.00550 0.02525 0.03206 0.03720 0.04656 0.05734 0.07060 0.07550 0.07810 0.08363 0.09051 0.09134 0.09980 0.10165 0.10658 0.11062 0.11955 0.12291 0.12470 0.12861 0.13205 0.14058 0.14356 0.14490 0.15088 0.15141 0.15621 0.16028 0.16463 0.16655 0.17000 0.17536 0.17826 0.18136 0.18430 0.18967 0.19243 0.19780 0.19936 0.20402 0.21074 0.21893 0.21987 0.22159 0.22890 0.23282 0.23375 0.23567 0.24096 0.24742 0.25386 0.26224 0.26383 0.27344 0.27614 0.28232 0.28559 0.29345 0.30000 0.30633 0.31786 0.31942 0.32457 0.33171 0.33365 0.33916 0.34700 0.35611 0.35896 0.36279 0.36731 0.36910 0.37172 0.38606 0.39191 0.39341 0.40529 0.41442 0.41809 0.41884 0.43089 0.43617 0.44583 0.44949 0.45457 0.46211 0.47177 0.47787 0.47959 0.48437 0.48959 0.49285 0.49793 0.50960 0.51298 0.51676 0.52290 0.53688 0.54833 0.55600 0.56470 0.57030 0.58273 0.58815 0.59677 0.60597 0.60836 0.62334 0.62726 0.64232 0.64816 0.65851 0.66488 0.69008 0.69210 0.70667 0.71175 0.71603 0.74310 0.76493 0.76860 0.78958 0.79886 0.80818 0.81294 0.82493 0.83746 0.84617 0.85232 0.85834 0.87304 0.87803 0.89394 0.90378 0.90993 0.91476 0.92485 0.93448 0.94257 0.94517 0.95997 0.97004 0.98112 0.99334 0.99886 1.00996 1.01297 1.02714 1.04823 1.05930 1.06308 1.06867 1.08088 1.08422 1.08831 1.09746 1.10375 1.11399 1.11859 1.12919 1.14192 1.15820 1.16662 1.18164 1.19285 1.20728 1.22299 1.22991 1.24109 1.24525 1.27174 1.29461 1.29870 1.30922 1.32007 1.34535 1.37234 1.40929 1.42562 1.45366 1.48013 1.51361 1.55982 1.60077 1.62329 1.69858 1.70933 1.79507 1.83672 1.84672 22.34659 22.46131 22.47449 22.53972 22.56100 22.58265 22.59857 22.62397 22.62924 22.64164 22.66237 22.66950 22.68536 22.69155 22.70624 22.71460 22.72448 22.74958 22.76079 22.77314 41.47014 41.52954 41.53355 41.54923 41.56990 41.58468 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 O 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 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 -0.459213 -0.456901 -0.451010 -0.467515 -0.196547 -0.433879 -0.403512 0.151485 0.303211 -0.156218 0.272684 -0.177337 -0.165664 -0.755831 -0.750883 -0.273256 -0.493643 0.114290 -0.797042 -0.584388 0.442660 -0.383843 -0.057484 0.312360 -0.528216 -0.797729 0.248011 0.308556 0.204361 0.284181 0.237854 0.206562 0.218226 0.212165 0.206698 0.244662 0.237864 0.220610 0.335354 0.265661 0.216195 0.233798 0.331401 0.346727 0.227021 0.262058 0.287622 0.363344 0.234376 0.195656 0.225129 0.247002 0.243452 0.348876 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 O 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 -0.123859 -0.125500 -0.104283 -0.104171 -0.196547 -0.085003 -0.155501 0.151485 0.303211 0.152338 0.272684 0.027024 0.118517 -0.093189 -0.087358 -0.035392 -0.273033 0.114290 -0.081389 -0.095308 0.442660 -0.096221 -0.057484 0.312360 -0.098184 -0.082146 0.00000 6.61937770e-01 -1.17046700e-01 -1.40900386e+00 2.75577754e+02 -1.88936721e+00 2.26876074e+02 1.18350844e+01 5.35286308e+00 1.89152896e+02 -2.9591 0.0002 0.0007 0.0008 5.4759 9.4203 40.6847 54.4285 58.0321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4411 54.4133 58.0017 64.6762 75.9231 82.0777 93.2384 103.7504 121.6700 146.8172 154.1260 169.6765 175.0696 182.9530 196.6226 202.3006 215.4358 229.4464 244.1095 249.1343 253.8624 258.2640 277.0200 282.7678 291.8023 297.6574 305.5334 322.1061 322.5445 329.1900 342.6742 353.0822 361.7255 375.1362 377.7809 386.2666 392.1520 395.5785 413.5206 417.0861 485.7089 494.4291 520.8706 550.7015 555.3219 585.1039 596.2178 647.2820 671.1324 685.0740 692.8940 716.5170 725.8388 756.6293 772.6629 775.9931 832.6258 847.3973 879.5198 893.2105 906.6302 912.9287 918.1070 927.7961 942.9833 954.7118 957.9899 968.0598 971.1666 975.5066 981.6916 996.9084 1009.1967 1013.2916 1035.3741 1049.1188 1050.3565 1067.0990 1082.3419 1090.2727 1097.6121 1118.5971 1123.6792 1131.7964 1136.6281 1144.8839 1169.1001 1179.3872 1185.0888 1196.9886 1203.4071 1229.7399 1233.9893 1244.7483 1260.4985 1272.7217 1280.1827 1288.7115 1294.8897 1312.5826 1320.8138 1329.9264 1334.0284 1335.8236 1347.6933 1351.7473 1357.1984 1363.1255 1374.1564 1384.3500 1385.6348 1389.5694 1400.9158 1404.5144 1437.2101 1440.8555 1456.2754 1457.1349 1457.4874 1465.8285 1469.0571 1476.1093 1477.8295 1489.0547 1492.9217 1603.0342 1632.1492 1663.8715 2918.1007 2932.3450 2945.2410 2947.5636 2975.9411 2981.9341 2984.4702 2985.0732 2994.6049 3005.8126 3051.9636 3057.5889 3062.7003 3063.0529 3068.0920 3081.2125 3086.7647 3087.5935 3089.0314 3096.3803 3105.1240 3114.8823 3165.4133 3509.4445 3525.1418 3527.8623 3561.9482 3569.3654 4.6216 4.4996 4.2075 4.5243 3.8429 1.3447 2.5852 2.9399 1.7817 1.6156 2.5116 3.4446 2.3311 3.1991 3.0929 3.6415 2.5132 3.2907 3.4878 3.4297 2.0601 2.0580 1.7131 2.2542 3.5511 1.8808 3.7711 2.3525 1.5955 2.0153 1.8765 2.3044 3.4552 3.5478 3.0980 2.6638 1.3161 1.5008 2.6223 2.1322 3.5607 4.0639 3.4970 4.2775 4.3753 4.3254 4.0094 5.1771 3.2109 3.7419 4.2397 4.3406 4.2721 4.4466 4.0762 4.2292 3.3417 2.7773 1.8701 2.1797 2.4454 3.0305 1.9853 2.7981 2.7875 2.1070 1.6679 2.1225 1.8566 2.6845 1.9465 2.4362 1.3457 2.0366 2.4565 1.6391 2.2802 4.0611 2.5734 2.0823 2.6620 1.8986 2.5104 2.1397 2.0346 2.2140 1.5242 2.0031 1.8760 1.5248 1.4663 1.4550 1.5407 1.5906 1.7315 1.6394 1.5090 1.4992 1.3319 1.2991 1.4950 2.4161 1.7400 1.5030 1.4694 1.4175 1.4945 1.4803 1.4009 1.2551 1.3097 1.4546 1.2724 1.2515 1.9281 1.0966 1.0444 1.0541 1.0884 1.0798 1.0468 1.0545 1.0876 1.0485 1.1703 9.6965 7.8116 7.7378 1.0795 1.0690 1.0829 1.0641 1.0375 1.0398 1.0368 1.0357 1.0813 1.0936 1.0833 1.0989 1.0966 1.0977 1.0899 1.0933 1.0978 1.0898 1.0989 1.1001 1.0970 1.0944 1.0956 1.0658 1.0656 1.0657 1.0659 1.0666 0.0045 0.0078 0.0083 0.0112 0.0131 0.0053 0.0132 0.0186 0.0155 0.0205 0.0352 0.0584 0.0421 0.0631 0.0704 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